Crystallography Open Database

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COD ID	Links	Formula	Space group	Cell parameters	Cell volume	Bibliography
4113928	CIF	Fe	I m -3 m	2.86048; 2.86048; 2.86048 90; 90; 90	23.4054	Patrick M. Woodward; Emmanuelle Suard; Pavel Karen Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5 Journal of the American Chemical Society, 2003, 125, 8889-8899
4113931	CIF	Fe	I m -3 m	2.86284; 2.86284; 2.86284 90; 90; 90	23.4634	Patrick M. Woodward; Emmanuelle Suard; Pavel Karen Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5 Journal of the American Chemical Society, 2003, 125, 8889-8899
4113936	CIF	Fe	I m -3 m	2.86661; 2.86661; 2.86661 90; 90; 90	23.5562	Patrick M. Woodward; Emmanuelle Suard; Pavel Karen Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5 Journal of the American Chemical Society, 2003, 125, 8889-8899
4113941	CIF	Fe	I m -3 m	2.87142; 2.87142; 2.87142 90; 90; 90	23.675	Patrick M. Woodward; Emmanuelle Suard; Pavel Karen Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5 Journal of the American Chemical Society, 2003, 125, 8889-8899
4105683	CIF HKL	V	I m -3 m	3.01596; 3.01596; 3.01596 90; 90; 90	27.433	Catherine F. Smura; Dinah R. Parker; Mohamed Zbiri; Mark R. Johnson; Zoltán A. Gál; Simon J. Clarke High-Spin Cobalt(II) Ions in Square Planar Coordination: Structures and Magnetism of the Oxysulfides Sr2CoO2Cu2S2 and Ba2CoO2Cu2S2 and Their Solid Solution Journal of the American Chemical Society, 2011, 133, 2691-2705
4105686	CIF HKL	V	I m -3 m	3.01691; 3.01691; 3.01691 90; 90; 90	27.459	Catherine F. Smura; Dinah R. Parker; Mohamed Zbiri; Mark R. Johnson; Zoltán A. Gál; Simon J. Clarke High-Spin Cobalt(II) Ions in Square Planar Coordination: Structures and Magnetism of the Oxysulfides Sr2CoO2Cu2S2 and Ba2CoO2Cu2S2 and Their Solid Solution Journal of the American Chemical Society, 2011, 133, 2691-2705
4117482	CIF HKL	V	I m -3 m	3.02032; 3.02032; 3.02032 90; 90; 90	27.5524	Wojciech Miiller; Maxim Avdeev; Qingdi Zhou; Brendan J. Kennedy; Neeraj Sharma; Ramzi Kutteh; Gordon J. Kearley; Siegber Schmid; Kevin S. Knight; Peter E. R. Blanchard; Chris D. Ling Giant Magnetoelastic Effect at the Opening of a Spin-Gap in Ba3BiIr2O9 Journal of the American Chemical Society, 2012, 134, 3265-3270
4111969	CIF	Nb	I m -3 m	3.3279; 3.3279; 3.3279 90; 90; 90	36.856	H. Gijs Schimmel; Jacques Huot; Laurent C. Chapon; Frans D. Tichelaar; Fokko M. Mulder Hydrogen Cycling of Niobium and Vanadium Catalyzed Nanostructured Magnesium Journal of the American Chemical Society, 2005, 127, 14348-14354
1011134	CIF	H2 Ni O2	P -3 m 1	3.114; 3.114; 4.617 90; 90; 120	38.8	Cairns, R W; Ott, E X-ray studies of the system nickel-oxygen-water. I. Nickelous oxide and hydroxide Journal of the American Chemical Society, 1933, 55, 527-533
4111970	CIF	D0.83 Nb	I m -3 m	3.438; 3.438; 3.438 90; 90; 90	40.637	H. Gijs Schimmel; Jacques Huot; Laurent C. Chapon; Frans D. Tichelaar; Fokko M. Mulder Hydrogen Cycling of Niobium and Vanadium Catalyzed Nanostructured Magnesium Journal of the American Chemical Society, 2005, 127, 14348-14354
4123954	CIF	Cd0.9 Mg0.1	P 63/m m c	2.9999; 2.9999; 5.5158 90; 90; 120	42.989	Edwards, D.A.; Wallace, W.E.; Craig, R.S. Magnesium-cadmium alloys. IV. The cadmium-rich alloys; some lattice parameters and phase relationships between 25 and 300 C. Structure of Mg Cd3 Journal of the American Chemical Society, 1952, 52, 5256-5262
9012289	CIF	C	F d -3 m :1	3.56669; 3.56669; 3.56669 90; 90; 90	45.373	Straumanis, M. E.; Aka, E. Z. Precision determination of lattice parameter, coefficient of thermal expansion and atomic weight of carbon in diamond Locality: Belgian Congo Sample: at T = 10 C Note: Diamond #1, lattice parameter is average of three runs Journal of the American Chemical Society, 1951, 73, 5643-5646
9012294	CIF	C	F d -3 m :1	3.5667; 3.5667; 3.5667 90; 90; 90	45.373	Straumanis, M. E.; Aka, E. Z. Precision determination of lattice parameter, coefficient of thermal expansion and atomic weight of carbon in diamond Locality: Belgian Congo Sample: at T = 10 C Note: white boart Journal of the American Chemical Society, 1951, 73, 5643-5646
9012290	CIF	C	F d -3 m :1	3.56672; 3.56672; 3.56672 90; 90; 90	45.374	Straumanis, M. E.; Aka, E. Z. Precision determination of lattice parameter, coefficient of thermal expansion and atomic weight of carbon in diamond Locality: Belgian Congo Sample: at T = 20 C Note: Diamond #1, lattice parameter is average of three runs Journal of the American Chemical Society, 1951, 73, 5643-5646
9012295	CIF	C	F d -3 m :1	3.56674; 3.56674; 3.56674 90; 90; 90	45.375	Straumanis, M. E.; Aka, E. Z. Precision determination of lattice parameter, coefficient of thermal expansion and atomic weight of carbon in diamond Locality: Belgian Congo Sample: at T = 20 C Note: white boart Journal of the American Chemical Society, 1951, 73, 5643-5646
9012296	CIF	C	F d -3 m :1	3.56675; 3.56675; 3.56675 90; 90; 90	45.375	Straumanis, M. E.; Aka, E. Z. Precision determination of lattice parameter, coefficient of thermal expansion and atomic weight of carbon in diamond Locality: Belgian Congo Sample: at T = 30 C Note: white boart Journal of the American Chemical Society, 1951, 73, 5643-5646
9012291	CIF	C	F d -3 m :1	3.56678; 3.56678; 3.56678 90; 90; 90	45.376	Straumanis, M. E.; Aka, E. Z. Precision determination of lattice parameter, coefficient of thermal expansion and atomic weight of carbon in diamond Locality: Belgian Congo Sample: at T = 30 C Note: Diamond #1, lattice parameter is average of three runs Journal of the American Chemical Society, 1951, 73, 5643-5646
9012305	CIF	C	F d -3 m :1	3.56678; 3.56678; 3.56678 90; 90; 90	45.376	Straumanis, M. E.; Aka, E. Z. Precision determination of lattice parameter, coefficient of thermal expansion and atomic weight of carbon in diamond Locality: Belgian Congo Sample: at T = 20 C Note: Diamond #2 Journal of the American Chemical Society, 1951, 73, 5643-5646
9012299	CIF	C	F d -3 m :1	3.5668; 3.5668; 3.5668 90; 90; 90	45.377	Straumanis, M. E.; Aka, E. Z. Precision determination of lattice parameter, coefficient of thermal expansion and atomic weight of carbon in diamond Locality: Belgian Congo Sample: at T = 10 C Note: grey boart Journal of the American Chemical Society, 1951, 73, 5643-5646
9012300	CIF	C	F d -3 m :1	3.5668; 3.5668; 3.5668 90; 90; 90	45.377	Straumanis, M. E.; Aka, E. Z. Precision determination of lattice parameter, coefficient of thermal expansion and atomic weight of carbon in diamond Locality: Belgian Congo Sample: at T = 20 C Note: grey boart Journal of the American Chemical Society, 1951, 73, 5643-5646
9012297	CIF	C	F d -3 m :1	3.56683; 3.56683; 3.56683 90; 90; 90	45.378	Straumanis, M. E.; Aka, E. Z. Precision determination of lattice parameter, coefficient of thermal expansion and atomic weight of carbon in diamond Locality: Belgian Congo Sample: at T = 40 C Note: white boart Journal of the American Chemical Society, 1951, 73, 5643-5646
9012292	CIF	C	F d -3 m :1	3.56684; 3.56684; 3.56684 90; 90; 90	45.379	Straumanis, M. E.; Aka, E. Z. Precision determination of lattice parameter, coefficient of thermal expansion and atomic weight of carbon in diamond Locality: Belgian Congo Sample: at T = 40 C Note: Diamond #1, lattice parameter is average of three runs Journal of the American Chemical Society, 1951, 73, 5643-5646
9012301	CIF	C	F d -3 m :1	3.56684; 3.56684; 3.56684 90; 90; 90	45.379	Straumanis, M. E.; Aka, E. Z. Precision determination of lattice parameter, coefficient of thermal expansion and atomic weight of carbon in diamond Locality: Belgian Congo Sample: at T = 30 C Note: grey boart Journal of the American Chemical Society, 1951, 73, 5643-5646
9012298	CIF	C	F d -3 m :1	3.56689; 3.56689; 3.56689 90; 90; 90	45.38	Straumanis, M. E.; Aka, E. Z. Precision determination of lattice parameter, coefficient of thermal expansion and atomic weight of carbon in diamond Locality: Belgian Congo Sample: at T = 50 C Note: white boart Journal of the American Chemical Society, 1951, 73, 5643-5646
9012302	CIF	C	F d -3 m :1	3.56689; 3.56689; 3.56689 90; 90; 90	45.38	Straumanis, M. E.; Aka, E. Z. Precision determination of lattice parameter, coefficient of thermal expansion and atomic weight of carbon in diamond Locality: Belgian Congo Sample: at T = 40 C Note: grey boart Journal of the American Chemical Society, 1951, 73, 5643-5646
9012293	CIF	C	F d -3 m :1	3.5669; 3.5669; 3.5669 90; 90; 90	45.381	Straumanis, M. E.; Aka, E. Z. Precision determination of lattice parameter, coefficient of thermal expansion and atomic weight of carbon in diamond Locality: Belgian Congo Sample: at T = 50 C Note: Diamond #1, lattice parameter is average of three runs Journal of the American Chemical Society, 1951, 73, 5643-5646
9012303	CIF	C	F d -3 m :1	3.567; 3.567; 3.567 90; 90; 90	45.385	Straumanis, M. E.; Aka, E. Z. Precision determination of lattice parameter, coefficient of thermal expansion and atomic weight of carbon in diamond Locality: Belgian Congo Sample: at T = 50 C Note: grey boart Journal of the American Chemical Society, 1951, 73, 5643-5646
4105040	CIF HKL	Cu	F m -3 m	3.58191; 3.58191; 3.58191 90; 90; 90	45.956	Fortes, A. Dominic; Suard, Emmanuelle; Lemée-Cailleau, Marie-Hélène; Pickard, Christopher J.; Needs, Richard J. Crystal Structure of Ammonia Monohydrate Phase II Journal of the American Chemical Society, 2009, 131, 13508-13515
4105681	CIF HKL	Cu	F m -3 m	3.61538; 3.61538; 3.61538 90; 90; 90	47.257	Catherine F. Smura; Dinah R. Parker; Mohamed Zbiri; Mark R. Johnson; Zoltán A. Gál; Simon J. Clarke High-Spin Cobalt(II) Ions in Square Planar Coordination: Structures and Magnetism of the Oxysulfides Sr2CoO2Cu2S2 and Ba2CoO2Cu2S2 and Their Solid Solution Journal of the American Chemical Society, 2011, 133, 2691-2705
4111965	CIF	Mg	P 63/m m c	3.23439; 3.23439; 5.25266 90; 90; 120	47.5877	H. Gijs Schimmel; Jacques Huot; Laurent C. Chapon; Frans D. Tichelaar; Fokko M. Mulder Hydrogen Cycling of Niobium and Vanadium Catalyzed Nanostructured Magnesium Journal of the American Chemical Society, 2005, 127, 14348-14354
4124668	CIF	O Pd	P 42/m m c	3.02; 3.02; 5.31 90; 90; 90	48.429	Moore, W.J.; Pauling, L. The crystal structures of the tetragonal monoxides of lead, tin, palladium, and platinum Journal of the American Chemical Society, 1941, 63, 1392-1394
4124669	CIF	O Pt	P 42/m m c	3.04; 3.04; 5.34 90; 90; 90	49.35	Moore, W.J.; Pauling, L. The crystal structures of the tetragonal monoxides of lead, tin, palladium, and platinum Journal of the American Chemical Society, 1941, 63, 1392-1394
4124114	CIF	Ca0.8 Fe O2 Sr0.2	P 4/m m m	3.9028; 3.9028; 3.29132 90; 90; 90	50.133	Tassel, C.; Sumida, Y.; Tsujimoto, Y.; Watanabe, T.; Kitada, A.; Hayashi, N.; Kageyama, H.; Yoshimura, K.; Yamamoto, T.; Takano, M. Stability of the infinite layer structure with iron square planar coordination Journal of the American Chemical Society, 2008, 130, 3764-3765
4124115	CIF	Ca Fe O2	P 4/m m m	3.89079; 3.89079; 3.35433 90; 90; 90	50.779	Tassel, C.; Watanabe, T.; Sumida, Y.; Hayashi, N.; Takano, M.; Tsujimoto, Y.; Kitada, A.; Yamamoto, T.; Kageyama, H.; Yoshimura, K. Stability of the infinite layer structure with iron square planar coordination Journal of the American Chemical Society, 2008, 130, 3764-3765
4124850	CIF	Li0.93 O3 W	P m -3 m	3.722; 3.722; 3.722 90; 90; 90	51.562	Straumanis, M.E.; Doctor, G.F. The System Sodium Tungsten Bronze - Lithium Tungsten Bronze - Tungtsen(VI) Oxide Journal of the American Chemical Society, 1951, 73, 3492-3496
4124855	CIF	Co O3 Sm	P m -3 m	3.75; 3.75; 3.75 90; 90; 90	52.734	Wold, A.; Ward, R. Perowskite-Type Oxides of Cobalt, Chromium and Vanadium with Some Rare Earth Elements Journal of the American Chemical Society, 1954, 76, 1029-1030
4124113	CIF	Ca0.4 Fe O2 Sr0.6	P 4/m m m	3.9578; 3.9578; 3.38003 90; 90; 90	52.945	Tassel, C.; Watanabe, T.; Tsujimoto, Y.; Hayashi, N.; Kitada, A.; Sumida, Y.; Yamamoto, T.; Takano, M.; Kageyama, H.; Yoshimura, K. Stability of the infinite layer structure with iron square planar coordination Journal of the American Chemical Society, 2008, 130, 3764-3765
4117966	CIF	Mn O	P 63 m c	3.3717; 3.3717; 5.3855 90; 90; 120	53.022	Ki Min Nam; Yong-Il Kim; Younghun Jo; Seung Mi Lee; Bog G. Kim; Ran Choi; Sang-Il Choi; Hyunjoon Song; Joon T. Park New Crystal Structure: Synthesis and Characterization of Hexagonal Wurtzite MnO Journal of the American Chemical Society, 2012, 134, 8392-8395
4124112	CIF	Ca0.2 Fe O2 Sr0.8	P 4/m m m	3.95638; 3.95638; 3.42098 90; 90; 90	53.548	Tassel, C.; Watanabe, T.; Hayashi, N.; Tsujimoto, Y.; Kitada, A.; Kageyama, H.; Yoshimura, K.; Yamamoto, T.; Sumida, Y.; Takano, M. Stability of the infinite layer structure with iron square planar coordination Journal of the American Chemical Society, 2008, 130, 3764-3765
4124854	CIF	Co Nd O3	P m -3 m	3.77; 3.77; 3.77 90; 90; 90	53.583	Wold, A.; Ward, R. Perowskite-Type Oxides of Cobalt, Chromium and Vanadium with Some Rare Earth Elements Journal of the American Chemical Society, 1954, 76, 1029-1030
4124853	CIF	Co O3 Pr	P m -3 m	3.78; 3.78; 3.78 90; 90; 90	54.01	Wold, A.; Ward, R. Perowskite-Type Oxides of Cobalt, Chromium and Vanadium with Some Rare Earth Elements Journal of the American Chemical Society, 1954, 76, 1029-1030
4124866	CIF	Li0.51 Na0.42 O3 W	P m -3 m	3.7882; 3.7882; 3.7882 90; 90; 90	54.362	Straumanis, M.E.; Doctor, G.F. The System Sodium Tungsten Bronze - Lithium Tungsten Bronze - Tungsten(VI) Oxide Journal of the American Chemical Society, 1951, 73, 3492-3496
4124867	CIF	Na0.3 O3 W	P m -3 m	3.809; 3.809; 3.809 90; 90; 90	55.263	Brown, B.W.; Banks, E. The Sodium Tungsten Bronzes Journal of the American Chemical Society, 1954, 76, 963-966
4124111	CIF	Fe O2 Sr	P 4/m m m	3.99107; 3.99107; 3.47481 90; 90; 90	55.349	Tassel, C.; Watanabe, T.; Tsujimoto, Y.; Takano, M.; Kitada, A.; Sumida, Y.; Hayashi, N.; Yoshimura, K.; Yamamoto, T.; Kageyama, H. Stability of the infinite layer structure with iron square planar coordination Journal of the American Chemical Society, 2008, 130, 3764-3765
4124846	CIF	Na0.44 O3 W	P m -3 m	3.818; 3.818; 3.818 90; 90; 90	55.655	Straumanis, M.E. The Sodium Tungsten Bronzes. I. Chemical Properties and Structure Journal of the American Chemical Society, 1949, 71, 679-683
4124852	CIF	Co La O3	P m -3 m	3.82; 3.82; 3.82 90; 90; 90	55.743	Wold, A.; Ward, R. Perowskite-type oxides of cobalt, chromium and vanadium with some rare earth elements Journal of the American Chemical Society, 1954, 76, 1029-1030
4124845	CIF	Na0.54 O3 W	P m -3 m	3.825; 3.825; 3.825 90; 90; 90	55.962	Straumanis, M.E. The Sodium Tungsten Bronzes. I. Chemical Properties and Structure Journal of the American Chemical Society, 1949, 71, 679-683
4124849	CIF	Na0.72 O3 W	P m -3 m	3.839; 3.839; 3.839 90; 90; 90	56.579	Straumanis, M.E. The Sodium Tungsten Bronzes. I. Chemical Properties and Structure Journal of the American Chemical Society, 1949, 71, 679-683
4124848	CIF	Na0.83 O3 W	P m -3 m	3.846; 3.846; 3.846 90; 90; 90	56.889	Straumanis, M.E. The Sodium Tungsten Bronzes. I. Chemical Properties and Structure Journal of the American Chemical Society, 1949, 71, 679-683
4124865	CIF	Cr O3 Sm	P m -3 m	3.86; 3.86; 3.86 90; 90; 90	57.512	Wold, A.; Ward, R. Perowskite-Type Oxides of Cobalt, Chromium and Vanadium with Some Rare EArth Elements Journal of the American Chemical Society, 1954, 76, 1029-1030
4124869	CIF	Na O3 W	P m -3 m	3.86; 3.86; 3.86 90; 90; 90	57.512	Straumanis, M.E. The Sodium Tungsten Bronzes. I. Chemical Properties and Structure Journal of the American Chemical Society, 1949, 71, 679-683
4124683	CIF	Cr H2	F m -3 m	3.8605; 3.8605; 3.8605 90; 90; 90	57.535	Snavely, C.A.; Vaughan, D.A.; Dale, A. Unit cell dimension of face-centered cubic chromium hydride and space groups of two chromium hydrides Journal of the American Chemical Society, 1949, 71, 313-314
1010088	CIF	N3 Na	R -3 m :R	5.481; 5.481; 5.481 38.72; 38.72; 38.72	57.9	Hendricks, S B; Pauling, L The Crystal Structures of Sodium and Potassium Trinitrides and Potassium Cyanate and the Nature of the Trinitride Group Journal of the American Chemical Society, 1925, 47, 2904-2920
1010392	CIF	N3 Na	R -3 m :R	5.481; 5.481; 5.481 38.72; 38.72; 38.72	57.9	Frevel, L K The Configuration of the Azide Ion Journal of the American Chemical Society, 1936, 58, 779-782
1011129	CIF	Cl H4 N	P m -3 m	3.868; 3.868; 3.868 90; 90; 90	57.9	Bartlett, G; Langmuir, I The crystal structure of the ammonium halides above and below the transition temperature Journal of the American Chemical Society, 1921, 43, 84-91
4124656	CIF	Si2 Th	P 6/m m m	3.985; 3.985; 4.22 90; 90; 120	58.036	Jacobson, E.L.; Freeman, R.D.; Tharp, W.G.; Searcy, A.W. Preparation, identification and chemical properties of the thorium silicides Journal of the American Chemical Society, 1956, 78, 4850-4852
4124626	CIF	C Ca N2	R -3 m :R	5.4; 5.4; 5.4 39.92; 39.92; 39.92	58.417	Bredig, M.A. The crystal structure of calcium cyanamide Journal of the American Chemical Society, 1942, 64, 1730-1731
4119063	CIF	Ag F3 Zn	P m -3 m	3.89; 3.89; 3.89 90; 90; 90	58.864	Roy, R.; de Vries, R.C. Fluoride Models for Oxide Systems of Dielectric Interest. The Systems K F - Mg F2 and Ag F - Zn F2 Journal of the American Chemical Society, 1953, 75, 2479-2484
4124858	CIF	O3 Pr V	P m -3 m	3.89; 3.89; 3.89 90; 90; 90	58.864	Wold, A.; Ward, R. Perowskite-Type Oxides of Cobalt, Chromium and Vanadium with Some Rare Earth Elements Journal of the American Chemical Society, 1954, 76, 1029-1030
4124859	CIF	Nd O3 V	P m -3 m	3.89; 3.89; 3.89 90; 90; 90	58.864	Wold, A.; Ward, R. Perowskite-Type Oxides of Cobalt, Chromium and Vanadium with Some Rare Earth Elements Journal of the American Chemical Society, 1954, 76, 1029-1030
4124860	CIF	O3 Sm V	P m -3 m	3.89; 3.89; 3.89 90; 90; 90	58.864	Wold, A.; Ward, R. Perowskite-Type Oxides of Cobalt, Chromium and Vanadium with Some Rare Earth Elements Journal of the American Chemical Society, 1954, 76, 1029-1030
4124862	CIF	Ce Cr O3	P m -3 m	3.89; 3.89; 3.89 90; 90; 90	58.864	Wold, A.; Ward, R. Perowskite-Type Oxides of Cobalt, Chromium and Vanadium with Some Rare Earth Elements Journal of the American Chemical Society, 1954, 76, 1029-1030
4124863	CIF	Cr O3 Pr	P m -3 m	3.89; 3.89; 3.89 90; 90; 90	58.864	Wold, A.; Ward, R. Perowskite-Type Oxides of Cobalt, Chromium and Vanadium with Some Rare Earth Elements Journal of the American Chemical Society, 1954, 76, 1029-1030
4124864	CIF	Cr Nd O3	P m -3 m	3.89; 3.89; 3.89 90; 90; 90	58.864	Wold, A.; Ward, R. Perowskite-Type Oxides of Cobalt, Chromium and Vanadium with Some Rare Earth Elements Journal of the American Chemical Society, 1954, 76, 1029-1030
4124857	CIF	Ce O3 V	P m -3 m	3.9; 3.9; 3.9 90; 90; 90	59.319	Wold, A.; Ward, R. Perowskite-Type Oxides of Cobalt, Chromium and Vanadium with Some Rare Earth Elements Journal of the American Chemical Society, 1954, 76, 1029-1030
4124861	CIF	Cr La O3	P m -3 m	3.9; 3.9; 3.9 90; 90; 90	59.319	Wold, A.; Ward, R. Perowskite-type oxides of cobalt, chromium and vanadium with some rare earth elements Journal of the American Chemical Society, 1954, 76, 1029-1030
4124856	CIF	La O3 V	P m -3 m	3.91; 3.91; 3.91 90; 90; 90	59.776	Wold, A.; Ward, R. Perowskite-type oxides of cobalt, chromium and vanadium with some rare earth elements Journal of the American Chemical Society, 1954, 76, 1029-1030
4124868	CIF	La O3 Ti	P m -3 m	3.92; 3.92; 3.92 90; 90; 90	60.236	Kestigian, M.; Ward, R. The Preparation of Lanthanum Titanium Oxide, La Ti O3 Journal of the American Chemical Society, 1954, 76, 6027-6027
4124639	CIF	H2 Mg	P 42/m n m	4.5168; 4.5168; 3.0205 90; 90; 90	61.623	Ellinger, F.H.; Holley, C.E.jr.; McInteer, B.B.; Pavone, D.; Potter, R.M.; Zachariasen, W.H.; Staritzky, E. The Preparation and Some Properties of Magnesium Hydride Journal of the American Chemical Society, 1955, 77, 2647-2648
4111967	CIF	D1.95 Mg	P 42/m n m	4.52026; 4.52026; 3.02593 90; 90; 90	61.8281	H. Gijs Schimmel; Jacques Huot; Laurent C. Chapon; Frans D. Tichelaar; Fokko M. Mulder Hydrogen Cycling of Niobium and Vanadium Catalyzed Nanostructured Magnesium Journal of the American Chemical Society, 2005, 127, 14348-14354
4111966	CIF	D1.29 Mg	P 42/m n m	4.5288; 4.5288; 3.0177 90; 90; 90	61.893	H. Gijs Schimmel; Jacques Huot; Laurent C. Chapon; Frans D. Tichelaar; Fokko M. Mulder Hydrogen Cycling of Niobium and Vanadium Catalyzed Nanostructured Magnesium Journal of the American Chemical Society, 2005, 127, 14348-14354
4102355	CIF	O2 Ti	P 42/m n m	4.58878; 4.58878; 2.95756 90; 90; 90	62.277	Eugen Dorolti; Laurent Cario; Benoît Corraze; Etienne Janod; Cristian Vaju; Hyun-Joo Koo; Erjun Kan; Myung-Hwan Whangbo Half-Metallic Ferromagnetism and Large Negative Magnetoresistance in the New Lacunar Spinel GaTi3VS8 Journal of the American Chemical Society, 2010, 132, 5704-5710
4107510	CIF	Ga1.13 Si0.87 Yb	P 6/m m m	4.1275; 4.1275; 4.2357 90; 90; 120	62.493	Motoharu Imai; Akira Sato; Takeshi Aoyagi; Takashi Kimura; Yoshitaka Matsushita; Naohito Tsujii Superconductivity in the AlB2-Type Ternary Rare-Earth Silicide YbGa1.1Si0.9 Journal of the American Chemical Society, 2008, 130, 2886-2887
1011300	CIF	Br H4 N	P m -3 m	3.988; 3.988; 3.988 90; 90; 90	63.4	Bartlett, G; Langmuir, I The crystal structure of the ammonium halides above and below the transition temperature Journal of the American Chemical Society, 1921, 43, 84-91
1008127	CIF	Br D4 N	P -4 3 m	4; 4; 4 90; 90; 90	64	Levy, H A; Peterson, S W Neutron Diffraction Determination of the Crystal Structure of Ammonium Bromide in Four Phases Journal of the American Chemical Society, 1953, 75, 1536-1542
1010073	CIF	Cl2 Cs I	R -3 m :R	4.06; 4.06; 4.06 98.37; 98.37; 98.37	64.5	Wyckoff, R W G The Crystal Structure of Cesium Dichloro-Iodide Journal of the American Chemical Society, 1920, 42, 1100-1116
4127282	CIF	F3 Sc	P m -3 m	4.01245; 4.01245; 4.01245 90; 90; 90	64.599	Hu, Lei; Chen, Jun; Fan, Longlong; Ren, Yang; Rong, Yangchun; Pan, Zhao; Deng, Jinxia; Yu, Ranbo; Xing, Xianran Zero thermal expansion and ferromagnetism in cubic Sc1-x Mx F3 (M = Ga, Fe) over a wide temperature range Journal of the American Chemical Society, 2014, 136, 13566-13569
4124844	CIF	Ba Fe O3	P m -3 m	4.02; 4.02; 4.02 90; 90; 90	64.965	Erchak, M.; Fankuchen, I.; Ward, R. Reaction between Ferric Oxide and Barium Carbonate in the Solid Phase. Identification of Phases by X-Ray Diffraction Journal of the American Chemical Society, 1946, 68, 2085-2093
4107787	CIF	Ca D2 Li2 N2	P -3 m 1	3.55894; 3.55894; 5.92341 90; 90; 120	64.975	Hui Wu Structure of Ternary Imide Li2Ca(NH)2 and Hydrogen Storage Mechanisms in Amide-Hydride System Journal of the American Chemical Society, 2008, 130, 6515-6522
4119149	CIF HKL	K Nb O3	P 1 m 1	4.04976; 3.99218; 4.02076 90; 90.1012; 90	65.005	Seungwook Kim; Ju-Hyuck Lee; Jaeyeon Lee; Sang-Woo Kim; Myung Hwa Kim; Sungnam Park; Haegeun Chung; Yong-Il Kim; Woong Kim Synthesis of Monoclinic Potassium Niobate Nanowires That Are Stable at Room Temperature Journal of the American Chemical Society, 2013, 135, 6-9
4107788	CIF	Ca D2 Li2 N2	P -3 m 1	3.56787; 3.56787; 5.94851 90; 90; 120	65.578	Hui Wu Structure of Ternary Imide Li2Ca(NH)2 and Hydrogen Storage Mechanisms in Amide-Hydride System Journal of the American Chemical Society, 2008, 130, 6515-6522
4124842	CIF	Ba O3 Ti	P m -3 m	4.0335; 4.0335; 4.0335 90; 90; 90	65.622	Edwards, J.W.; Speiser, R.; Johnston, H.L. Structure of Barium Titanate at Elevated Temperatures Journal of the American Chemical Society, 1951, 73, 2934-2935
1008128	CIF	Br D4 N	P m -3 m	4.06; 4.06; 4.06 90; 90; 90	66.9	Levy, H A; Peterson, S W Neutron Diffraction Determination of the Crystal Structure of Ammonium Bromide in Four Phases Journal of the American Chemical Society, 1953, 75, 1536-1542
4124004	CIF	Ba Ir O3	P m -3 m	4.0611; 4.0611; 4.0611 90; 90; 90	66.978	Cheng Jinguang; Alonso, J.A.; Suard, E.; Zhou Jianshi; Goodenough, J.B. A new perovskite polytype in the high-pressure sequence of Ba Ir O3 Journal of the American Chemical Society, 2009, 131, 7461-7469
4111971	CIF	Mg0.33 Nb1.67 O3	P m -3 m	4.07047; 4.07047; 4.07047 90; 90; 90	67.443	H. Gijs Schimmel; Jacques Huot; Laurent C. Chapon; Frans D. Tichelaar; Fokko M. Mulder Hydrogen Cycling of Niobium and Vanadium Catalyzed Nanostructured Magnesium Journal of the American Chemical Society, 2005, 127, 14348-14354
4124851	CIF	Ba Co O2.23	P m -3 m	4.072; 4.072; 4.072 90; 90; 90	67.519	Strauss, S.W.; Fankuchen, I.; Ward, R. Barium Cobalt Oxide of the Perowskite Type Journal of the American Chemical Society, 1951, 73, 5084-5086
4124261	CIF	Fe S	P 4/n m m :2	3.6802; 3.6802; 5.0307 90; 90; 90	68.135	Lai, Xiaofang; Zhang, Hui; Wang, Yingqi; Wang, Xin; Zhang, Xian; Lin, Jianhua; Huang, Fuqiang Observation of Superconductivity in Tetragonal FeS. Journal of the American Chemical Society, 2015, 137, 10148-10151
4124017	CIF	Ca Ga H Si	P 3 m 1	4.0911; 4.0911; 4.7628 90; 90; 120	69.036	Evans, M.J.; Holland, G.P.; Garcia-Garcia, F.J.; Haeussermann, U. Polyanionic gallium hydrides from Al B2-type precursors Ae Ga E (Ae = Ca, Sr, Ba; E = Si, Ge, Sn) Journal of the American Chemical Society, 2008, 130, 12139-12147
4124667	CIF	O Sn	P 4/n m m :1	3.796; 3.796; 4.816 90; 90; 90	69.397	Moore, W.J.; Pauling, L. The Crystal Structures of the Tetragonal Monoxides of Lead, Tin, Palladium, and Platinum Journal of the American Chemical Society, 1941, 63, 1392-1394
4124018	CIF	Ca Ga Ge H	P 3 m 1	4.1509; 4.1509; 4.7995 90; 90; 120	71.616	Evans, M.J.; Holland, G.P.; Garcia-Garcia, F.J.; Haeussermann, U. Polyanionic gallium hydrides from Al B2-type precursors Ae Ga E (Ae = Ca, Sr, Ba; E = Si, Ge, Sn) Journal of the American Chemical Society, 2008, 130, 12139-12147
4124522	CIF	N2 S Zr2	P -3 m 1	3.605; 3.605; 6.412 90; 90; 120	72.166	Stoltz, C.; Ramesha, K.; Sirchio, S.A.; Gonen, Z.S.; Eichhorn, B.W.; Salamanca-Riba, L.; Gopalakrishnan, J. Topochemical anion metathesis routes to the Zr2 N2 S phases and the Na2 S and A Cl derivatives (A = Na, K, Rb) Journal of the American Chemical Society, 2003, 125, 4285-4292
1010093	CIF	Ni O	F m -3 m	4.1684; 4.1684; 4.1684 90; 90; 90	72.4	Cairns, R W; Ott, E X-Ray Studies of the System Nickel-Oxygen-Water. I. Nickelous Oxide and Hydroxide Journal of the American Chemical Society, 1933, 55, 527-533
1010381	CIF	Ni O	F m -3 m	4.17; 4.17; 4.17 90; 90; 90	72.5	Thomassen, L An X-Ray Investigation of the System Cr~2~ O~3~ - Ni O Journal of the American Chemical Society, 1940, 62, 1134-1135
1010095	CIF	Ni O	F m -3 m	4.18; 4.18; 4.18 90; 90; 90	73	Smith, N The Structure of Thin Films of Metallic Oxides and Hydrates Journal of the American Chemical Society, 1936, 58, 173-179
4124785	CIF	Ni0.8 O Zn0.2	F m -3 m	4.201; 4.201; 4.201 90; 90; 90	74.141	Kedesdy, H.; Drukalsky, A. X-Ray Diffraction Studies of the Solid State Reaction in the Ni O - Zn O System Journal of the American Chemical Society, 1954, 76, 5941-5946
4124786	CIF	Ni0.7 O Zn0.3	F m -3 m	4.214; 4.214; 4.214 90; 90; 90	74.831	Kedesdy, H.; Drukalsky, A. X-Ray Diffraction Studies of the Solid State Reaction in the Ni O - Zn O System Journal of the American Chemical Society, 1954, 76, 5941-5946
4124787	CIF	Ni0.6 O Zn0.4	F m -3 m	4.219; 4.219; 4.219 90; 90; 90	75.098	Kedesdy, H.; Drukalsky, A. X-Ray Diffraction Studies of the Solid State Reaction in the Ni O - Zn O System Journal of the American Chemical Society, 1954, 76, 5941-5946
4111968	CIF	Mg O	F m -3 m	4.227; 4.227; 4.227 90; 90; 90	75.526	H. Gijs Schimmel; Jacques Huot; Laurent C. Chapon; Frans D. Tichelaar; Fokko M. Mulder Hydrogen Cycling of Niobium and Vanadium Catalyzed Nanostructured Magnesium Journal of the American Chemical Society, 2005, 127, 14348-14354
4124020	CIF	Ga H Si Sr	P 3 m 1	4.1881; 4.1881; 5.0025 90; 90; 120	75.989	Evans, M.J.; Holland, G.P.; Garcia-Garcia, F.J.; Haeussermann, U. Polyanionic gallium hydrides from Al B2-type precursors Ae Ga E (Ae = Ca, Sr, Ba; E = Si, Ge, Sn) Journal of the American Chemical Society, 2008, 130, 12139-12147
4124013	CIF	D Ga Ge Sr	P 3 m 1	4.2221; 4.2221; 4.9691 90; 90; 120	76.712	Evans, M.J.; Garcia-Garcia, F.J.; Holland, G.P.; Haeussermann, U. Polyanionic gallium hydrides from Al B2-type precursors Ae Ga E (Ae = Ca, Sr, Ba; E = Si, Ge, Sn) Journal of the American Chemical Society, 2008, 130, 12139-12147
4121376	CIF	Co0.6 Mo1.4 N2	P 63/m m c	2.85176; 2.85176; 10.98618 90; 90; 120	77.375	Bingfei Cao; Gabriel M. Veith; Joerg C. Neuefeind; Radoslav R. Adzic; Peter G. Khalifah Mixed Close-Packed Cobalt Molybdenum Nitrides as Non-noble Metal Electrocatalysts for the Hydrogen Evolution Reaction Journal of the American Chemical Society, 2013, 135, 19186-19192
4121377	CIF	Co0.6 Mo1.4 N2	P 63/m m c	2.85148; 2.85148; 10.98899 90; 90; 120	77.38	Bingfei Cao; Gabriel M. Veith; Joerg C. Neuefeind; Radoslav R. Adzic; Peter G. Khalifah Mixed Close-Packed Cobalt Molybdenum Nitrides as Non-noble Metal Electrocatalysts for the Hydrogen Evolution Reaction Journal of the American Chemical Society, 2013, 135, 19186-19192
4124666	CIF	O Pb	P 4/n m m :1	3.947; 3.947; 4.988 90; 90; 90	77.707	Moore, W.J.; Pauling, L. The crystal structures of the tetragonal monoxides of lead, tin, palladium, and platinum Journal of the American Chemical Society, 1941, 63, 1392-1394
4124647	CIF	Rh Te	P 63/m m c	3.99; 3.99; 5.66 90; 90; 120	78.036	Geller, S. The Crystal Structures of Rh Te and Rh Te2 Journal of the American Chemical Society, 1955, 77, 2641-2644
4123997	CIF	D2 Ga2 Sr	P -3 m 1	4.3932; 4.3932; 4.699 90; 90; 120	78.541	Bjoerling, T.; Haeussermann, U. Polyanionic hydrides from polar intermetallics Ae E2 (Ae = Ca, Sr, Ba; E = Al, Ga, In) Journal of the American Chemical Society, 2006, 128, 817-824
4124021	CIF	Ga Ge H Sr	P 3 m 1	4.2502; 4.2502; 5.0207 90; 90; 120	78.544	Evans, M.J.; Haeussermann, U.; Holland, G.P.; Garcia-Garcia, F.J. Polyanionic gallium hydrides from Al B2-type precursors Ae Ga E (Ae = Ca, Sr, Ba; E = Si, Ge, Sn) Journal of the American Chemical Society, 2008, 130, 12139-12147
4124661	CIF	O2 S Tm2	P -3 m 1	3.747; 3.747; 6.538 90; 90; 120	79.496	Eick, H. The preparation, lattice parameters and some chemical properties of the rare earth mono-thio oxides Journal of the American Chemical Society, 1958, 80, 43-44
1010977	CIF	O Pb	P 4/n m m :1	3.99; 3.99; 5.01 90; 90; 90	79.8	Dickinson, R G; Friauf, J B The crystal structure of tetragonal lead monoxide Journal of the American Chemical Society, 1924, 46, 2457-2462
4124638	CIF	Na Ni O2	C 1 2/m 1	5.33; 2.86; 5.59 90; 110.5; 90	79.816	Dyer, L.D.; Borie, B.S.; Smith, G.P. Alkali metal-nickel oxides of the type M Ni O2 Journal of the American Chemical Society, 1954, 76, 1499-1503
4105685	CIF HKL	Cu O	C 1 2/c 1	4.6809; 3.4176; 5.122 90; 99.784; 90	80.747	Catherine F. Smura; Dinah R. Parker; Mohamed Zbiri; Mark R. Johnson; Zoltán A. Gál; Simon J. Clarke High-Spin Cobalt(II) Ions in Square Planar Coordination: Structures and Magnetism of the Oxysulfides Sr2CoO2Cu2S2 and Ba2CoO2Cu2S2 and Their Solid Solution Journal of the American Chemical Society, 2011, 133, 2691-2705
4124631	CIF	Na O2	P n n m	4.26; 5.54; 3.44 90; 90; 90	81.185	Carter, G.F.; Templeton, D.H. Polymorphism of sodium superoxide Journal of the American Chemical Society, 1953, 75, 5247-5249
4105682	CIF HKL	Cu O	C 1 2/c 1	4.649; 3.4382; 5.187 90; 98.64; 90	81.97	Catherine F. Smura; Dinah R. Parker; Mohamed Zbiri; Mark R. Johnson; Zoltán A. Gál; Simon J. Clarke High-Spin Cobalt(II) Ions in Square Planar Coordination: Structures and Magnetism of the Oxysulfides Sr2CoO2Cu2S2 and Ba2CoO2Cu2S2 and Their Solid Solution Journal of the American Chemical Society, 2011, 133, 2691-2705
4124014	CIF	Ba D Ga Si	P 3 m 1	4.2776; 4.2776; 5.1948 90; 90; 120	82.319	Evans, M.J.; Holland, G.P.; Garcia-Garcia, F.J.; Haeussermann, U. Polyanionic gallium hydrides from Al B2-type precursors Ae Ga E (Ae = Ca, Sr, Ba; E = Si, Ge, Sn) Journal of the American Chemical Society, 2008, 130, 12139-12147
4124713	CIF	U	C m c m	2.852; 5.865; 4.945 90; 90; 90	82.715	Jacob, C.W.; Warren, B.E. The crystalline structure of uranium Journal of the American Chemical Society, 1937, 59, 2588-2591
4124019	CIF	Ca Ga H Sn	P 3 m 1	4.3852; 4.3852; 4.9679 90; 90; 120	82.734	Evans, M.J.; Holland, G.P.; Haeussermann, U.; Garcia-Garcia, F.J. Polyanionic gallium hydrides from Al B2-type precursors Ae Ga E (Ae = Ca, Sr, Ba; E = Si, Ge, Sn) Journal of the American Chemical Society, 2008, 130, 12139-12147
1011031	CIF	C Si	F -4 3 m	4.358; 4.358; 4.358 90; 90; 90	82.8	Burdick, C L; Owen, E A The Atomic Structure of Carborundum Determined by X-Rays Journal of the American Chemical Society, 1918, 40, 1749-1759
4124712	CIF	U	C m c m	2.858; 5.876; 4.955 90; 90; 90	83.212	Jacob, C.W.; Warren, B.E. The crystalline structure of uranium Journal of the American Chemical Society, 1937, 59, 2588-2588
4102405	CIF	La2 O3	P 63/m m c	3.957; 3.95715; 6.138 90; 90; 120	83.24	Cao Wang; Ming-qiu Tan; Chun-mu Feng; Zhi-feng Ma; Shuai Jiang; Zhu-an Xu; Guang-han Cao; Kazuyuki Matsubayashi; Yoshiya Uwatoko La2Co2Se2O3: A Quasi-Two-Dimensional Mott Insulator with Unusual Cobalt Spin State and Possible Orbital Ordering Journal of the American Chemical Society, 2010, 132, 7069-7073
4124015	CIF	Ba D Ga Ge	P 3 m 1	4.3344; 4.3344; 5.1895 90; 90; 120	84.433	Evans, M.J.; Garcia-Garcia, F.J.; Holland, G.P.; Haeussermann, U. Polyanionic gallium hydrides from Al B2-type precursors Ae Ga E (Ae = Ca, Sr, Ba; E = Si, Ge, Sn) Journal of the American Chemical Society, 2008, 130, 12139-12147
4124023	CIF	Ba Ga H Si	P 3 m 1	4.3015; 4.3015; 5.2703 90; 90; 120	84.451	Evans, M.J.; Holland, G.P.; Haeussermann, U.; Garcia-Garcia, F.J. Polyanionic gallium hydrides from Al B2-type precursors Ae Ga E (Ae = Ca, Sr, Ba; E = Si, Ge, Sn) Journal of the American Chemical Society, 2008, 130, 12139-12147
1010914	CIF	Al2 O3	R -3 c :R	5.12; 5.12; 5.12 55.28; 55.28; 55.28	84.5	Pauling, L; Hendricks, S B Crystal Structures of Hematite and Corundum Journal of the American Chemical Society, 1925, 47, 781-790
1011131	CIF	H4 N2 O3	P m -3 m	4.4; 4.4; 4.4 90; 90; 90	85.2	Hendricks, S B; Posnjak, E; Kracek, F C Molecular rotation in the solid state. The variation of the crystal structure of ammonium nitrate with temperature Journal of the American Chemical Society, 1932, 54, 2766-2786
4123998	CIF	Ba D2 Ga2	P -3 m 1	4.5286; 4.5286; 4.8991 90; 90; 120	87.011	Bjoerling, T.; Haeussermann, U. Polyanionic hydrides from polar intermetallics Ae E2 (Ae = Ca, Sr, Ba; E = Al, Ga, In) Journal of the American Chemical Society, 2006, 128, 817-824
4126741	CIF	Fe2 O4.846 Yb	P -1	3.4659; 3.4659; 8.3694 90; 90; 120	87.068	Nicoud, Sarah; Huvé, Marielle; Hernandez, Olivier; Pautrat, Alain; Duttine, Mathieu; Wattiaux, Alain; Colin, Claire; Kabbour, Houria; Mentré, Olivier Comprehensive Study of Oxygen Storage in YbFe2O4+x (x ≤ 0.5): Unprecedented Coexistence of FeOn Polyhedra in One Single Phase. Journal of the American Chemical Society, 2017
4124024	CIF	Ba Ga Ge H	P 3 m 1	4.3758; 4.3758; 5.2687 90; 90; 120	87.367	Evans, M.J.; Holland, G.P.; Garcia-Garcia, F.J.; Haeussermann, U. Polyanionic gallium hydrides from Al B2-type precursors Ae Ga E (Ae = Ca, Sr, Ba; E = Si, Ge, Sn) Journal of the American Chemical Society, 2008, 130, 12139-12147
4124660	CIF	O2 S Sm2	P -3 m 1	3.8934; 3.8934; 6.717 90; 90; 120	88.179	Eick, H. The preparation, lattice parameters and some chemical properties of the rare earth mono-thio oxides Journal of the American Chemical Society, 1958, 80, 43-44
4124022	CIF	Ga H Sn Sr	P 3 m 1	4.4829; 4.4829; 5.1912 90; 90; 120	90.348	Evans, M.J.; Haeussermann, U.; Garcia-Garcia, F.J.; Holland, G.P. Polyanionic gallium hydrides from Al B2-type precursors Ae Ga E (Ae = Ca, Sr, Ba; E = Si, Ge, Sn) Journal of the American Chemical Society, 2008, 130, 12139-12147
4103059	CIF	Fe1.13 S0.05 Te0.95	P 4/n m m :2	3.8159; 3.8159; 6.246 90; 90; 90	90.949	Pawel Zajdel; Ping-Yen Hsieh; Efrain E. Rodriguez; Nicholas P. Butch; Jeff D. Magill; Johnpierre Paglione; Peter Zavalij; Matthew R. Suchomel; Mark A. Green Phase Separation and Suppression of the Structural and Magnetic Transitions in Superconducting Doped Iron Tellurides, Fe1+xTe1-ySy Journal of the American Chemical Society, 2010, 132, 13000-13007
4102703	CIF	Fe1.095 Te	P 4/n m m :2	3.8139; 3.8139; 6.2631 90; 90; 90	91.102	Efrain E. Rodriguez; Peter Zavalij; Ping-Yen Hsieh; Mark A. Green Iodine as an Oxidant in the Topotactic Deintercalation of Interstitial Iron in Fe1+xTe Journal of the American Chemical Society, 2010, 132, 10006-10008
4102702	CIF	Fe1.12 Te	P 4/n m m :2	3.8197; 3.8197; 6.2587 90; 90; 90	91.315	Efrain E. Rodriguez; Peter Zavalij; Ping-Yen Hsieh; Mark A. Green Iodine as an Oxidant in the Topotactic Deintercalation of Interstitial Iron in Fe1+xTe Journal of the American Chemical Society, 2010, 132, 10006-10008
4124662	CIF	Nd2 O2 S	P -3 m 1	3.946; 3.946; 6.79 90; 90; 120	91.562	Eick, H. The preparation, lattice parameters and some chemical properties of the rare earth mono-thio oxides Journal of the American Chemical Society, 1958, 80, 43-44
4124016	CIF	Ba D Ga Sn	P 3 m 1	4.559; 4.559; 5.298 90; 90; 120	95.363	Evans, M.J.; Holland, G.P.; Garcia-Garcia, F.J.; Haeussermann, U. Polyanionic gallium hydrides from Al B2-type precursors Ae Ga E (Ae = Ca, Sr, Ba; E = Si, Ge, Sn) Journal of the American Chemical Society, 2008, 130, 12139-12147
4124620	CIF	Am F2 K O2	R -3 m :R	6.78; 6.78; 6.78 36.25; 36.25; 36.25	97.511	Asprey, L.B.; Zachariasen, W.H.; Ellinger, F.H. Preparation, identification and crystal structure of a pentavalent americium compound, K Am O2 F2 Journal of the American Chemical Society, 1954, 76, 5235-5237
4121515	CIF	Li2 O	F m -3 m	4.6124; 4.6124; 4.6124 90; 90; 90	98.125	David, W. I. F.; Jones, M. O.; Gregory, D. H.; Jewell, C. M.; Johnson, S. R.; Walton, A.; Edwards, P. P. A mechanism for non-stoichiometry in the lithium amide/lithium imide hydrogen storage reaction Journal of the American Chemical Society, 2007, 129, 1594-1601
4121514	CIF	Li2 O	F m -3 m	4.614; 4.614; 4.614 90; 90; 90	98.23	David, William I. F.; Jones, Martin O.; Gregory, Duncan H.; Jewell, Catherine M.; Johnson, Simon R.; Walton, Allan; Edwards, Peter P. A mechanism for non-stoichiometry in the lithium amide/lithium imide hydrogen storage reaction Journal of the American Chemical Society, 2007, 129, 1594-1601
4124025	CIF	Ba Ga H Sn	P 3 m 1	4.5914; 4.5914; 5.4257 90; 90; 120	99.055	Evans, M.J.; Holland, G.P.; Haeussermann, U.; Garcia-Garcia, F.J. Polyanionic gallium hydrides from Al B2-type precursors Ae Ga E (Ae = Ca, Sr, Ba; E = Si, Ge, Sn) Journal of the American Chemical Society, 2008, 130, 12139-12147
4107198	CIF	C Ca F K O3	P -6 m 2	5.0968; 5.0968; 4.4553 90; 90; 120	100.23	Guohong Zou; Ning Ye; Ling Huang; Xinsong Lin Alkaline-Alkaline Earth Fluoride Carbonate Crystals ABCO3F (A = K, Rb, Cs; B = Ca, Sr, Ba) as Nonlinear Optical Materials Journal of the American Chemical Society, 2011, 133, 20001-20007
9009782	CIF	Fe2 O3	R -3 c :R	5.42; 5.42; 5.42 55.28; 55.28; 55.28	100.236	Pauling, L.; Hendricks, S. B. Crystal structures of hematite and corundum Journal of the American Chemical Society, 1925, 47, 781-790
9017518	CIF	Fe O3	R 3 c :R	5.43; 5.43; 5.43 55.28; 55.28; 55.28	100.792	Pauling, L.; Hendricks, S. The Structure of Hematite Journal of the American Chemical Society, 1925, 47, 781-790
1011240	CIF	Fe2 O3	R -3 c :R	5.43; 5.43; 5.43 55.28; 55.28; 55.28	100.8	Pauling, L; Hendricks, S B The Structure of Hematite Journal of the American Chemical Society, 1925, 47, 781-790
4124622	CIF	C2 La	I 4/m m m	3.934; 3.934; 6.572 90; 90; 90	101.711	Atoji, M.; Daane, A.H.; Gschneidner, K.A.jr.; Rundle, R.E.; Spedding, F.H. The structures of lanthanum dicarbide and sesquicarbide by X-ray and neutron diffraction Journal of the American Chemical Society, 1958, 80, 1804-1808
1010205	CIF	Ba F6 Si	R -3 m :R	4.75; 4.75; 4.75 97.97; 97.97; 97.97	103.7	Hoard, J L; Vincent, W B Structures of Complex Fluorides. Barium Fluorosilicate and Barium Fluorogermanate Journal of the American Chemical Society, 1940, 62, 3126-3129
1010993	CIF	Mo S2	P 63/m m c	3.15; 3.15; 12.3 90; 90; 120	105.7	Dickinson, R G; Pauling, L The Crystal Structure of Molybdenite Journal of the American Chemical Society, 1923, 45, 1466-1471
4124687	CIF	Am Cl O	P 4/n m m :1	4; 4; 6.78 90; 90; 90	108.48	Templeton, D.H.; Dauben, C.H. Crystal Structures of Americium Compounds Journal of the American Chemical Society, 1953, 75, 4560-4562
4124670	CIF	Re Si	P 21 3	4.775; 4.775; 4.775 90; 90; 90	108.873	McNees, R.A.; Searcy, A.W. The Crystal Structure of Rhenium Monosilicide Journal of the American Chemical Society, 1955, 77, 5290-5291
1010206	CIF	Ba F6 Ge	R -3 m :R	4.83; 4.83; 4.83 98.02; 98.02; 98.02	109	Hoard, J L; Vincent, W B Structures of Complex Fluorides. Barium Fluorosilicate and Barium Fluorogermanate Journal of the American Chemical Society, 1940, 62, 3126-3129
1000044	CIF	Ca O	F m -3 m	4.799; 4.799; 4.799 90; 90; 90	110.5	Primak, W; Kaufman, H; Ward, R X-Ray Diffraction Studies of Systems Involved in the Preparation of Alkaline Earth Sulfide and Selenide Phosphors Journal of the American Chemical Society, 1948, 70, 2043-2046
4127852	CIF	B4.27 K O3	P -6 2 m	6.072; 6.072; 3.469 90; 90; 120	110.764	Kambe, Tetsuya; Hosono, Reina; Imaoka, Shotaro; Kuzume, Akiyoshi; Yamamoto, Kimihisa Solution Phase Mass Synthesis of 2D Atomic Layer with Hexagonal Boron Network. Journal of the American Chemical Society, 2019, 141, 12984-12988
4111783	CIF	Ag Sb Te2	P 4/m m m	4.2898; 4.2898; 6.0667 90; 90; 90	111.64	Eric Quarez; Kuei-Fang Hsu; Robert Pcionek; N. Frangis; E. K. Polychroniadis; Mercouri G. Kanatzidis Nanostructuring, Compositional Fluctuations, and Atomic Ordering in the Thermoelectric Materials AgPbmSbTe2+m. The Myth of Solid Solutions Journal of the American Chemical Society, 2005, 127, 9177-9190
4132332	CIF	Ir Si	P 21/n 1 1	5.5573; 3.221; 6.278 90; 90; 90	112.38	Mitchell Warden, Hillary E.; Fredrickson, Daniel C. Frustrated and Allowed Structural Transitions: The Theory-Guided Discovery of the Modulated Structure of IrSi. Journal of the American Chemical Society, 2019
4107199	CIF	C F K O3 Sr	P -6 m 2	5.2598; 5.2598; 4.6956 90; 90; 120	112.5	Guohong Zou; Ning Ye; Ling Huang; Xinsong Lin Alkaline-Alkaline Earth Fluoride Carbonate Crystals ABCO3F (A = K, Rb, Cs; B = Ca, Sr, Ba) as Nonlinear Optical Materials Journal of the American Chemical Society, 2011, 133, 20001-20007
4124659	CIF	F3 Mo	R -3 c :R	5.666; 5.666; 5.666 54.72; 54.72; 54.72	112.803	la Valle, D.E.; Steele, R.M.; Wilkinson, M.K.; Yakel, H.L.jr. The preparation and crystal structure of molybdenum(III) fluoride Journal of the American Chemical Society, 1960, 82, 2433-2434
4124680	CIF	N U	F m -3 m	4.88; 4.88; 4.88 90; 90; 90	116.214	Rundle, R.E.; Wilson, A.S.; Baenziger, N.C.; McDonald, R.A. The structures of the carbides, nitrides and oxides of uranium Journal of the American Chemical Society, 1948, 70, 99-105
4107201	CIF	C F O3 Rb Sr	P -6 m 2	5.3; 5.3; 4.79 90; 90; 120	116.525	Guohong Zou; Ning Ye; Ling Huang; Xinsong Lin Alkaline-Alkaline Earth Fluoride Carbonate Crystals ABCO3F (A = K, Rb, Cs; B = Ca, Sr, Ba) as Nonlinear Optical Materials Journal of the American Chemical Society, 2011, 133, 20001-20007
4113922	CIF	Ba Fe2 Ho O5	P m m m	3.932787; 3.918529; 7.56186 90; 90; 90	116.534	Patrick M. Woodward; Emmanuelle Suard; Pavel Karen Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5 Journal of the American Chemical Society, 2003, 125, 8889-8899
4105298	CIF	Cu Se2	P n n m	5.0252; 6.1941; 3.7447 90; 90; 90	116.56	Alfred J. Wooten; Donald J. Werder; Darrick J. Williams; Joanna L. Casson; Jennifer A. Hollingsworth Solution-Liquid-Solid Growth of Ternary Cu-In-Se Semiconductor Nanowires from Multiple- and Single-Source Precursors Journal of the American Chemical Society, 2009, 131, 16177-16188
4113924	CIF	Ba Fe2 Ho O5	P m m m	3.93355; 3.92896; 7.57777 90; 90; 90	117.113	Patrick M. Woodward; Emmanuelle Suard; Pavel Karen Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5 Journal of the American Chemical Society, 2003, 125, 8889-8899
4113932	CIF	Ba Fe2 Nd O5	P m m m	3.96584; 3.95339; 7.64046 90; 90; 90	119.791	Patrick M. Woodward; Emmanuelle Suard; Pavel Karen Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5 Journal of the American Chemical Society, 2003, 125, 8889-8899
4113101	CIF	Ba Pt	P 63/m m c	5.057; 5.057; 5.42 90; 90; 120	120.04	Andrey Karpov; Jürgen Nuss; Ulrich Wedig; Martin Jansen Covalently Bonded [Pt]-Chains in BaPt: Extension of the Zintl-Klemm Concept to Anionic Transition Metals? Journal of the American Chemical Society, 2004, 126, 14123-14128
4111786	CIF	Ag0.67 Pb0.67 Sb0.67 Te2	P 4/m m m	4.3963; 4.3963; 6.2173 90; 90; 90	120.16	Eric Quarez; Kuei-Fang Hsu; Robert Pcionek; N. Frangis; E. K. Polychroniadis; Mercouri G. Kanatzidis Nanostructuring, Compositional Fluctuations, and Atomic Ordering in the Thermoelectric Materials AgPbmSbTe2+m. The Myth of Solid Solutions Journal of the American Chemical Society, 2005, 127, 9177-9190
4113934	CIF	Ba Fe2 Nd O5	P m m m	3.969451; 3.958035; 7.64849 90; 90; 90	120.167	Patrick M. Woodward; Emmanuelle Suard; Pavel Karen Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5 Journal of the American Chemical Society, 2003, 125, 8889-8899
4113937	CIF	Ba Fe2 Nd O5	P m m m	3.97079; 3.96456; 7.6583 90; 90; 90	120.56	Patrick M. Woodward; Emmanuelle Suard; Pavel Karen Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5 Journal of the American Chemical Society, 2003, 125, 8889-8899
4113939	CIF	Ba Fe2 Nd O5	P m m m	3.97431; 3.96949; 7.66813 90; 90; 90	120.972	Patrick M. Woodward; Emmanuelle Suard; Pavel Karen Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5 Journal of the American Chemical Society, 2003, 125, 8889-8899
1010928	CIF	C Ca O3	R -3 c RS	6.36; 6.36; 6.36 46.1; 46.1; 46.1	121.9	Elliott, N A Redetermination of the Carbon - Oxygen Distance in Calcite and the Nitrogen - Oxygen Distance in Sodium Nitrate Journal of the American Chemical Society, 1937, 59, 1380-1382
4124783	CIF	Al2 O	F m -3 m	4.98; 4.98; 4.98 90; 90; 90	123.506	Hoch, M.; Johnston, H.L. Formation, Stability and Crystal Structure of the Solid Aluminium Suboxides. Al2 O and Al O Journal of the American Chemical Society, 1954, 76, 2560-2561
4118243	CIF	Ca D Ge Ni	P 4/n m m :2	3.999502; 3.999502; 7.75966 90; 90; 90	124.124	Xiaofeng Liu; Satoru Matsuishi; Satoru Fujitsu; Toru Ishigaki; Takashi Kamiyama; Hideo Hosono Layered Hydride CaNiGeH with a ZrCuSiAs-type Structure: Crystal Structure, Chemical Bonding, and Magnetism Induced by Mn Doping Journal of the American Chemical Society, 2012, 134, 11687-11694
4118242	CIF	Ca Ge H Mn0.05 Ni0.95	P 4/n m m :2	4.00062; 4.00062; 7.77622 90; 90; 90	124.458	Xiaofeng Liu; Satoru Matsuishi; Satoru Fujitsu; Toru Ishigaki; Takashi Kamiyama; Hideo Hosono Layered Hydride CaNiGeH with a ZrCuSiAs-type Structure: Crystal Structure, Chemical Bonding, and Magnetism Induced by Mn Doping Journal of the American Chemical Society, 2012, 134, 11687-11694
4118244	CIF	Ca Ge H Ni	P 4/n m m :2	4.00379; 4.00379; 7.76501 90; 90; 90	124.476	Xiaofeng Liu; Satoru Matsuishi; Satoru Fujitsu; Toru Ishigaki; Takashi Kamiyama; Hideo Hosono Layered Hydride CaNiGeH with a ZrCuSiAs-type Structure: Crystal Structure, Chemical Bonding, and Magnetism Induced by Mn Doping Journal of the American Chemical Society, 2012, 134, 11687-11694
1011029	CIF	N Na O3	R -3 c :R	6.32; 6.32; 6.32 47.25; 47.25; 47.25	124.5	Elliott, N A Redetermination of the Carbon - Oxygen Distance in Calcite and the Nitrogen - Oxygen Distance in Sodium Nitrate Journal of the American Chemical Society, 1937, 59, 1380-1382
4118241	CIF	Ca Ge H Mn0.1 Ni0.9	P 4/n m m :2	3.9995; 3.9995; 7.80056 90; 90; 90	124.778	Xiaofeng Liu; Satoru Matsuishi; Satoru Fujitsu; Toru Ishigaki; Takashi Kamiyama; Hideo Hosono Layered Hydride CaNiGeH with a ZrCuSiAs-type Structure: Crystal Structure, Chemical Bonding, and Magnetism Induced by Mn Doping Journal of the American Chemical Society, 2012, 134, 11687-11694
4124011	CIF	H1.3 Li1.7 N	F m -3 m	4.9996; 4.9996; 4.9996 90; 90; 90	124.97	David, W.I.F.; Gregory, D.H.; Jones, M.O.; Jewell, C.M.; Johnson, S.R.; Edwards, P.P.; Walton, A. A mechanism for non-stoichiometry in the lithium amide/lithium imide hydrogen storage reaction Journal of the American Chemical Society, 2007, 129, 1594-1601
4124010	CIF	H1.46 Li1.54 N	F m -3 m	5.0207; 5.0207; 5.0207 90; 90; 90	126.559	David, W.I.F.; Jones, M.O.; Gregory, D.H.; Johnson, S.R.; Jewell, C.M.; Walton, A.; Edwards, P.P. A mechanism for non-stoichiometry in the lithium amide/lithium imide hydrogen storage reaction Journal of the American Chemical Society, 2007, 129, 1594-1601
1010101	CIF	F6 Ge K2	P -3 m 1	5.62; 5.62; 4.65 90; 90; 120	127.2	Hoard, J L; Vincent, W B Structures of Complex Fluorides. Potassium Hexafluogermanate and Ammonium Hexafluogermanate Journal of the American Chemical Society, 1939, 61, 2849-2852
4109804	CIF HKL	O7.9 Tc4	P 1 21/c 1	5.68908; 4.75461; 5.51948 90; 121.453; 90	127.361	Efrain E. Rodriguez; Frederic Poineau; Anna Llobet; Alfred P. Sattelberger; Joydeep Bhattacharjee; Umesh V. Waghmare; Thomas Hartmann; Anthony K. Cheetham Structural Studies of TcO2 by Neutron Powder Diffraction and First-Principles Calculations Journal of the American Chemical Society, 2007, 129, 10244-10248
4124108	CIF	O2 Tc	P 1 21/c 1	5.68908; 4.75461; 5.51948 90; 121.453; 90	127.361	Rodriguez, E.E.; Poineau, F.; Llobet, A.; Sattelberger, A.P.; Bhattacharjee, J.; Waghmare, U.V.; Hartmann, T.; Cheetham, A.K. Structural studies of Tc O2 by neutron powder diffraction and first-principles calculation Journal of the American Chemical Society, 2007, 129, 10244-10248
4124663	CIF	O Sm	F m -3 m	5.032; 5.032; 5.032 90; 90; 90	127.415	Ellinger, F.H. The crystal structure of samarium metal and of samarium monoxide Journal of the American Chemical Society, 1953, 75, 5650-5650
4124009	CIF	H1.61 Li1.39 N	F m -3 m	5.0418; 5.0418; 5.0418 90; 90; 90	128.161	David, W.I.F.; Jones, M.O.; Jewell, C.M.; Gregory, D.H.; Johnson, S.R.; Walton, A.; Edwards, P.P. A mechanism for non-stoichiometry in the lithium amide/lithium imide hydrogen storage reaction Journal of the American Chemical Society, 2007, 129, 1594-1601
4121280	CIF	C Cs F O3 Pb	P -6 m 2	5.3888; 5.3888; 5.1071 90; 90; 120	128.44	Guohong Zou; Ling Huang; Ning Ye; Chensheng Lin; Wendan Cheng; Hui Huang CsPbCO3F: A Strong Second-Harmonic Generation Material Derived from Enhancement via p-π Interaction Journal of the American Chemical Society, 2013, 135, 18560-18566
4124644	CIF	O2 Pa	F m -3 m	5.05; 5.05; 5.05 90; 90; 90	128.788	Elson, R.; Zachariasen, W.H.; Sellers, P.A.; Fried, S. The tetravalent and pentavalent states of protactinium Journal of the American Chemical Society, 1950, 72, 5791-5791
4124008	CIF	H1.77 Li1.23 N	F m -3 m	5.0628; 5.0628; 5.0628 90; 90; 90	129.769	David, W.I.F.; Jewell, C.M.; Gregory, D.H.; Jones, M.O.; Johnson, S.R.; Walton, A.; Edwards, P.P. A mechanism for non-stoichiometry in the lithium amide/lithium imide hydrogen storage reaction Journal of the American Chemical Society, 2007, 129, 1594-1601
1008156	CIF	F2 Xe	I 4/m m m	4.315; 4.315; 6.99 90; 90; 90	130.1	Levy, H A; Agron, P A The Crystal and Molecular Structure of Xenon Difluoride by Neutron Diffraction Journal of the American Chemical Society, 1963, 85, 241-242
4124682	CIF	F2 Xe	I 4/m m m	4.315; 4.315; 6.99 90; 90; 90	130.148	Siegel, S.; Gebert, E. Crystallographic studies of Xe F2 and Xe F4 Journal of the American Chemical Society, 1963, 85, 240-240
4124006	CIF	H1.92 Li1.08 N	F m -3 m	5.0713; 5.0713; 5.0713 90; 90; 90	130.424	David, W.I.F.; Jones, M.O.; Johnson, S.R.; Gregory, D.H.; Jewell, C.M.; Edwards, P.P.; Walton, A. A mechanism for non-stoichiometry in the lithium amide/lithium imide hydrogen storage reaction Journal of the American Chemical Society, 2007, 129, 1594-1601
4124649	CIF	Ba Co O3	P 63/m m c	5.59; 5.59; 4.82 90; 90; 120	130.437	Gushee, B.E.; Katz, L.; Ward, R. The preparation of a barium cobalt oxide and other phases with similar structures Journal of the American Chemical Society, 1957, 79, 5601-5603
4116439	CIF	B H6 N	P m n 21	5.395; 4.887; 4.986 90; 90; 90	131.46	Wim T. Klooster; Thomas F. Koetzle; Per E. M. Siegbahn; Thomas B. Richardson; Robert H. Crabtree Study of the N-H...H-B Dihydrogen Bond Including the Crystal Structure of BH3NH3 by Neutron Diffraction Journal of the American Chemical Society, 1999, 121, 6337-6343
4109372	CIF	Co0.012 H2 Ni0.988 O2	C 1 2/m 1	4.8834; 2.9197; 9.243 90; 88.82; 90	131.76	Montse Casas-Cabanas; Jesús Canales-Vázquez; Juan Rodríguez-Carvajal; M. Rosa Palacín Deciphering the Structural Transformations during Nickel Oxyhydroxide Electrode Operation Journal of the American Chemical Society, 2007, 129, 5840-5842
4111788	CIF	Ag0.25 Pb1.5 Sb0.25 Te2	P 4/m m m	4.5377; 4.5377; 6.4173 90; 90; 90	132.14	Eric Quarez; Kuei-Fang Hsu; Robert Pcionek; N. Frangis; E. K. Polychroniadis; Mercouri G. Kanatzidis Nanostructuring, Compositional Fluctuations, and Atomic Ordering in the Thermoelectric Materials AgPbmSbTe2+m. The Myth of Solid Solutions Journal of the American Chemical Society, 2005, 127, 9177-9190
4111790	CIF	Ag0.19 Pb1.62 Sb0.19 Te2	P 4/m m m	4.5453; 4.5453; 6.428 90; 90; 90	132.8	Eric Quarez; Kuei-Fang Hsu; Robert Pcionek; N. Frangis; E. K. Polychroniadis; Mercouri G. Kanatzidis Nanostructuring, Compositional Fluctuations, and Atomic Ordering in the Thermoelectric Materials AgPbmSbTe2+m. The Myth of Solid Solutions Journal of the American Chemical Society, 2005, 127, 9177-9190
4111792	CIF	Ag0.13 Pb1.75 Sb0.13 Te2	P 4/m m m	4.5538; 4.5538; 6.4404 90; 90; 90	133.56	Eric Quarez; Kuei-Fang Hsu; Robert Pcionek; N. Frangis; E. K. Polychroniadis; Mercouri G. Kanatzidis Nanostructuring, Compositional Fluctuations, and Atomic Ordering in the Thermoelectric Materials AgPbmSbTe2+m. The Myth of Solid Solutions Journal of the American Chemical Society, 2005, 127, 9177-9190
4101558	CIF	?	P 4/n m m :2	3.96358; 3.96358; 8.51222 90; 90; 90	133.727	Kamihara, Yoichi; Hiramatsu, Hidenori; Hirano, Masahiro; Kawamura, Ryuto; Yanagi, Hiroshi; Kamiya, Toshio; Hosono, Hideo Iron-based layered superconductor: LaOFeP. Journal of the American Chemical Society, 2006, 128, 10012-10013
4124665	CIF	Nb3 Os	P m -3 n	5.121; 5.121; 5.121 90; 90; 90	134.296	Geller, S.; Goldstein, R.; Matthias, B.T. Some new intermetallic compounds with the beta-wolfram structure Journal of the American Chemical Society, 1955, 77, 1502-1504
4124664	CIF	Ir Nb3	P m -3 n	5.131; 5.131; 5.131 90; 90; 90	135.085	Geller, S.; Matthias, B.T.; Goldstein, R. Some new intermetallic compounds with the beta-wolfram structure Journal of the American Chemical Society, 1955, 77, 1502-1504
4124614	CIF	Cu2 O3 Sr	P m m n :2	3.8833; 10.6202; 3.2791 90; 90; 90	135.235	Azuma, M.; Yoshida, H.; Saito, T.; Yamada, T.; Takano, M. Pressure-induced buckling of spin ladder in Sr Cu2 O3 Journal of the American Chemical Society, 2004, 126, 8244-8246
1100027	CIF	O Sr	F m -3 m	5.1396; 5.1396; 5.1396 90; 90; 90	135.8	Primak, W; Kaufman, H; Ward, R X-Ray Diffraction Studies of Systems Involved in the Preparation of Alkaline Earth Sulfide and Selenide Phosphors Journal of the American Chemical Society, 1948, 70, 2043-2046
4124518	CIF	Li0.026 O2 Ti	I 41/a m d :2	3.7919; 3.7919; 9.4973 90; 90; 90	136.557	Wagemaker, M.; van Well, A.A.; Kearley, G.J.; Mutka, H.; Mulder, F.M. Multiple Li positions inside oxygen octahedra in lithiated Ti O2 anatase Journal of the American Chemical Society, 2003, 125, 840-848
4128069	CIF	C10.51 Cl O4	P m -3 m	5.1525; 5.1525; 5.1525 90; 90; 90	136.79	Yang, Chen-Kai; Chen, Wang-Nan; Ding, Yan-Ting; Wang, Jing; Rao, Yin; Liao, Wei-Qiang; Xie, Yongfa; Zou, Wennan; Xiong, Ren-Gen Directional Intermolecular Interactions for Precise Molecular Design of a High- T<sub>c</sub> Multiaxial Molecular Ferroelectric. Journal of the American Chemical Society, 2019, 141, 1781-1787
4124641	CIF	N2 S2	P 1 21/c 1	4.485; 3.767; 8.452 90; 106.43; 90	136.966	Cohen, M.J.; Mikulski, C.M.; Garito, A.F.; Heeger, A.J.; MacDiarmid, A.G.; Saran, M.S.; Kleppinger, J. Solid state polymerization of S2 N2 to (SN)x Journal of the American Chemical Society, 1976, 98, 3844-3848
4124630	CIF	Ge Nb3	P m -3 n	5.168; 5.168; 5.168 90; 90; 90	138.028	Carpenter, J.H.; Searcy, A.W. Preparation, Identification and Chemical Properties of the Niobium Germanides Journal of the American Chemical Society, 1956, 78, 2079-2081
4124654	CIF	B H6 N	I 4 m m	5.255; 5.255; 5.048 90; 90; 90	139.401	Hughes, E.W. The Crystal Structure of Ammonia-Borane, H3 N B H3 Journal of the American Chemical Society, 1956, 78, 502-503
1008129	CIF	Br D4 N	P 4/n m m :1	5.826; 5.826; 4.136 90; 90; 90	140.4	Levy, H A; Peterson, S W Neutron Diffraction Determination of the Crystal Structure of Ammonium Bromide in Four Phases Journal of the American Chemical Society, 1953, 75, 1536-1542
4124692	CIF	F6 Ge Rb2	P -3 m 1	5.82; 5.82; 4.79 90; 90; 120	140.512	Vincent, W.B.; Hoard, J.L. Structures of Complex Fluorides. Rubidium Hexafluorogermanate Journal of the American Chemical Society, 1942, 64, 1233-1234
4124520	CIF	Li0.59 O2 Ti	I m m a	3.8141; 4.0771; 9.042 90; 90; 90	140.607	Wagemaker, M.; Kearley, G.J.; van Well, A.A.; Mutka, H.; Mulder, F.M. Multiple Li positions inside oxygen octahedra in lithiated Ti O2 anatase Journal of the American Chemical Society, 2003, 125, 840-848
4103157	CIF	F2 N2 O4 Xe	P -1	4.5822; 5.0597; 6.2761 79.17; 88.454; 81.083	141.189	Matthew D. Moran; David S. Brock; Hélène P. A. Mercier; Gary J. Schrobilgen Xe3OF3+, a Precursor to a Noble-Gas Nitrate; Syntheses and Structural Characterizations of FXeONO2, XeF2.HNO3, and XeF2.N2O4 Journal of the American Chemical Society, 2010, 132, 13823-13839
4124519	CIF	Li0.51 O2 Ti	I m m a	3.8186; 4.0842; 9.0656 90; 90; 90	141.386	Wagemaker, M.; Kearley, G.J.; van Well, A.A.; Mutka, H.; Mulder, F.M. Multiple Li positions inside oxygen octahedra in lithiated Ti O2 anatase Journal of the American Chemical Society, 2003, 125, 840-848
1010102	CIF	F6 Ge H8 N2	P -3 m 1	5.85; 5.85; 4.775 90; 90; 120	141.5	Hoard, J L; Vincent, W B Ytructures of Complex Fluorides. Potassium Hexafluogermanate and Ammonium Hexafluogermanate Journal of the American Chemical Society, 1939, 61, 2849-2852
4124781	CIF	O2 Tb	F m -3 m	5.213; 5.213; 5.213 90; 90; 90	141.665	Gruen, D.M.; Koehler, W.C.; Katz, J.J. Higher Oxides of the Lanthanide Elements. Terbium Dioxide Journal of the American Chemical Society, 1951, 73, 1475-1479
4107570	CIF	As Fe La O	P 4/n m m :2	4.03533; 4.03533; 8.7409 90; 90; 90	142.336	Yoichi Kamihara; Takumi Watanabe; Masahiro Hirano; Hideo Hosono Iron-Based Layered Superconductor La[O1-xFx]FeAs (x = 0.05-0.12) with Tc = 26 K Journal of the American Chemical Society, 2008, 130, 3296-3297
1010929	CIF	Cu Fe S2	F -4 3 m	5.228; 5.228; 5.228 90; 90; 90	142.9	Burdick, C L; Ellis, J H The Crystal Structure of Chalcopyrite Determined by X-Rays Journal of the American Chemical Society, 1917, 39, 2519-2525
4124514	CIF	N2 S Zr2	P 63/m m c	3.611; 3.611; 12.818 90; 90; 120	144.746	Stoltz, C.; Sirchio, S.A.; Ramesha, K.; Gonen, Z.S.; Eichhorn, B.W.; Salamanca-Riba, L.; Gopalakrishnan, J. Topochemical anion metathesis routes to the Zr2 N2 S phases and the Na2 S and A Cl derivatives (A = Na, K, Rb) Journal of the American Chemical Society, 2003, 125, 4285-4292
4124629	CIF	Ge2 Nb	P 62 2 2	4.966; 4.966; 6.781 90; 90; 120	144.823	Carpenter, J.H.; Searcy, A.W. Preparation, identification and chemical properties of the niobium germanides Journal of the American Chemical Society, 1956, 78, 2079-2081
4124684	CIF	H2 Yb	F m -3 m	5.26; 5.26; 5.26 90; 90; 90	145.532	Warf, J.C.; Hardcastle, K. A higher hydride of ytterbium Journal of the American Chemical Society, 1961, 83, 2206-2207
4123983	CIF	Sn Ta3	P m -3 n	5.276; 5.276; 5.276 90; 90; 90	146.864	Geller, S.; Goldstein, R.; Matthias, B.T. Some new intermetallic compounds with the beta.-wolfram structure Journal of the American Chemical Society, 1955, 77, 1502-1504
4103660	CIF	Ca H2	P n m a	5.9696; 3.6022; 6.8336 90; 90; 90	146.95	David A. Lang; Julia V. Zaikina; Derek D. Lovingood; Thomas E. Gedris; Susan E. Latturner Ca2LiC3H: A New Complex Carbide Hydride Phase Grown in Metal Flux Journal of the American Chemical Society, 2010, 132, 17523-17530
4124782	CIF	O1.81 Tb	F m -3 m	5.286; 5.286; 5.286 90; 90; 90	147.7	Guth, D.; Eyring, L. The Terbium Oxides. I. Dissociation Pressure Measurements. X-Ray and Differential Thermal Analyses Journal of the American Chemical Society, 1954, 76, 5242-5244
4120252	CIF	Ag0.87 Ca0.86 Nd0.14 Sb	P 63 m c	4.6931; 4.6931; 7.753 90; 90; 120	147.88	Jian Wang; Xiao-Cun Liu; Sheng-Qing Xia; Xu-Tang Tao Ca1-xRExAg1-ySb (RE = La, Ce, Pr, Nd, Sm; 0 <=x<=1; 0 <=y<=1): Interesting Structural Transformation and Enhanced High-Temperature Thermoelectric Performance Journal of the American Chemical Society, 2013, 135, 11840-11848
4120253	CIF	Ag0.88 Ca0.83 Sb Sm0.17	P 63 m c	4.7008; 4.7008; 7.759 90; 90; 120	148.48	Jian Wang; Xiao-Cun Liu; Sheng-Qing Xia; Xu-Tang Tao Ca1-xRExAg1-ySb (RE = La, Ce, Pr, Nd, Sm; 0 <=x<=1; 0 <=y<=1): Interesting Structural Transformation and Enhanced High-Temperature Thermoelectric Performance Journal of the American Chemical Society, 2013, 135, 11840-11848
4120249	CIF	Ag0.92 Ca0.89 La0.11 Sb	P 63 m c	4.7029; 4.7029; 7.7921 90; 90; 120	149.25	Jian Wang; Xiao-Cun Liu; Sheng-Qing Xia; Xu-Tang Tao Ca1-xRExAg1-ySb (RE = La, Ce, Pr, Nd, Sm; 0 <=x<=1; 0 <=y<=1): Interesting Structural Transformation and Enhanced High-Temperature Thermoelectric Performance Journal of the American Chemical Society, 2013, 135, 11840-11848
4120250	CIF	Ag0.9 Ca0.84 Ce0.16 Sb	P 63 m c	4.7023; 4.7023; 7.7951 90; 90; 120	149.27	Jian Wang; Xiao-Cun Liu; Sheng-Qing Xia; Xu-Tang Tao Ca1-xRExAg1-ySb (RE = La, Ce, Pr, Nd, Sm; 0 <=x<=1; 0 <=y<=1): Interesting Structural Transformation and Enhanced High-Temperature Thermoelectric Performance Journal of the American Chemical Society, 2013, 135, 11840-11848
4120251	CIF	Ag0.86 Ca0.87 Pr0.14 Sb	P 63 m c	4.7057; 4.7057; 7.788 90; 90; 120	149.35	Jian Wang; Xiao-Cun Liu; Sheng-Qing Xia; Xu-Tang Tao Ca1-xRExAg1-ySb (RE = La, Ce, Pr, Nd, Sm; 0 <=x<=1; 0 <=y<=1): Interesting Structural Transformation and Enhanced High-Temperature Thermoelectric Performance Journal of the American Chemical Society, 2013, 135, 11840-11848
4124685	CIF	Na2 O2	P -6 2 m	6.22; 6.22; 4.47 90; 90; 120	149.768	Tallman, R.L.; Margrave, J.L.; Bailey, S.W. The crystal structure of sodium peroxide Journal of the American Chemical Society, 1957, 79, 2979-2980
4124007	CIF	H1.6 Li1.4 N	F m -3 m	5.318; 5.318; 5.318 90; 90; 90	150.399	David, W.I.F.; Gregory, D.H.; Jones, M.O.; Jewell, C.M.; Walton, A.; Johnson, S.R.; Edwards, P.P. A mechanism for non-stoichiometry in the lithium amide/lithium imide hydrogen storage reaction Journal of the American Chemical Society, 2007, 129, 1594-1601
4117452	CIF HKL	N2 Np	F m -3 m	5.32356; 5.32356; 5.32356 90; 90; 90	150.871	G. W. Chinthaka Silva; Philippe F. Weck; Eunja Kim; Charles B. Yeamans; Gary S. Cerefice; Alfred P. Sattelberger; Kenneth R. Czerwinski Crystal and Electronic Structures of Neptunium Nitrides Synthesized Using a Fluoride Route Journal of the American Chemical Society, 2012, 134, 3111-3119
1011079	CIF	H4 N2 O3	P n m m :1	4.928; 5.438; 5.732 90; 90; 90	153.6	West, C. D. The crystal structure of rhombic ammonium nitrate Journal of the American Chemical Society, 1932, 54, 2256-2260
1011133	CIF	H4 N2 O3	P m m n :1	5.75; 5.45; 4.96 90; 90; 90	155.4	Hendricks, S B; Posnjak, E; Kracek, F C Molecular rotation in the solid state. The variation of the crystal structure of ammonium nitrate with temperature Journal of the American Chemical Society, 1932, 54, 2766-2786
4120528	CIF	As2 Ca0.73 Fe Pr0.27	P 1 21/m 1	3.9163; 3.8953; 10.311 90; 90.788; 90	157.28	Yakita, Hiroyuki; Ogino, Hiraku; Okada, Tomoyuki; Yamamoto, Akiyasu; Kishio, Kohji; Tohei, Tetsuya; Ikuhara, Yuichi; Gotoh, Yoshito; Fujihisa, Hiroshi; Kataoka, Kunimitsu; Eisaki, Hiroshi; Shimoyama, Jun-Ichi A New Layered Iron Arsenide Superconductor: (Ca,Pr)FeAs2. Journal of the American Chemical Society, 2014, 136, 846-849
4124613	CIF	Cu2 O3 Sr	C m m m	3.9313; 11.5629; 3.4926 90; 90; 90	158.764	Azuma, M.; Yoshida, H.; Saito, T.; Yamada, T.; Takano, M. Pressure-induced buckling of spin ladder in Sr Cu2 O3 Journal of the American Chemical Society, 2004, 126, 8244-8246
4124624	CIF	Mo S2	R 3 m :H	3.171; 3.171; 18.34499 90; 90; 120	159.75	Bell, R.E.; Herfert, R.E. Preparation and characterization of a new crystalline form of molybdenum bisulfide Journal of the American Chemical Society, 1957, 79, 3351-3354
4104917	CIF	Si	F d -3 m :2	5.43088; 5.43088; 5.43088 90; 90; 90	160.181	May Nyman; Mark A. Rodriguez; Lauren E. Shea-Rohwer; James E. Martin; Paula P. Provencio Highly Versatile Rare Earth Tantalate Pyrochlore Nanophosphors Journal of the American Chemical Society, 2009, 131, 11652-11653
4124925	CIF	As2 Ca Co1.87	I 4/m m m	3.9927; 3.9927; 10.3133 90; 90; 90	164.411	Tan, Xiaoyan; Fabbris, Gilberto; Haskel, Daniel; Yaroslavtsev, Alexander A.; Cao, Huibo; Thompson, Corey M.; Kovnir, Kirill; Menushenkov, Alexey P.; Chernikov, Roman V.; Garlea, V. Ovidiu; Shatruk, Michael A Transition from Localized to Strongly Correlated Electron Behavior and Mixed Valence Driven by Physical or Chemical Pressure in ACo2As2 (A = Eu and Ca). Journal of the American Chemical Society, 2016, 138, 2724-2731
1010092	CIF	H4 N2 O3	P -4	5.74; 5.74; 5 90; 90; 90	164.7	Hendricks, S B; Posnjak, E; Kracek, F C Molecular Rotation in the Solid State. The Variation of the Crystal Structure of Ammonium Nitrate with Temperature Journal of the American Chemical Society, 1932, 54, 2766-2786
4124127	CIF	Li7.5 O8 P0.5 Si1.5	P 1 21/m 1	5.10536; 6.11225; 5.29671 90; 90.3692; 90	165.282	Deng, Yue; Eames, Christopher; Chotard, Jean-Noël; Lalère, Fabien; Seznec, Vincent; Emge, Steffen; Pecher, Oliver; Grey, Clare P.; Masquelier, Christian; Islam, M. Saiful Structural and Mechanistic Insights into Fast Lithium-Ion Conduction in Li4SiO4-Li3PO4 Solid Electrolytes. Journal of the American Chemical Society, 2015, 137, 9136-9145
4124924	CIF	As2 Ca0.9 Co1.906 Eu0.1	I 4/m m m	3.9984; 3.9984; 10.3696 90; 90; 90	165.781	Tan, Xiaoyan; Fabbris, Gilberto; Haskel, Daniel; Yaroslavtsev, Alexander A.; Cao, Huibo; Thompson, Corey M.; Kovnir, Kirill; Menushenkov, Alexey P.; Chernikov, Roman V.; Garlea, V. Ovidiu; Shatruk, Michael A Transition from Localized to Strongly Correlated Electron Behavior and Mixed Valence Driven by Physical or Chemical Pressure in ACo2As2 (A = Eu and Ca). Journal of the American Chemical Society, 2016, 138, 2724-2731
4124926	CIF	As2 Ca0.845 Co1.888 La0.155	I 4/m m m	4.0018; 4.0018; 10.3726 90; 90; 90	166.111	Tan, Xiaoyan; Fabbris, Gilberto; Haskel, Daniel; Yaroslavtsev, Alexander A.; Cao, Huibo; Thompson, Corey M.; Kovnir, Kirill; Menushenkov, Alexey P.; Chernikov, Roman V.; Garlea, V. Ovidiu; Shatruk, Michael A Transition from Localized to Strongly Correlated Electron Behavior and Mixed Valence Driven by Physical or Chemical Pressure in ACo2As2 (A = Eu and Ca). Journal of the American Chemical Society, 2016, 138, 2724-2731
1010991	CIF	Cl Cu	F -4 3 m	5.501; 5.501; 5.501 90; 90; 90	166.5	Wyckoff, R W G; Posnjak, E The Crystal Structures of the Cuprous Halides Journal of the American Chemical Society, 1922, 44, 30-36
1010849	CIF	H4 O7 Pb5		5.93; 4.65; 6.36 90; 105.78; 90	168.8	Clark, G L; Tyler, W P On Lead Oxides. II. Hydrous, Normal and Active Lead Monoxides Journal of the American Chemical Society, 1939, 61, 58-65
4135376	CIF	C H F0 Na O4 Zn	P 1 c 1	3.3823; 5.453; 9.2505 90; 96.88; 90	169.385	Peng, Guang; Lin, Chensheng; Ye, Ning NaZnCO3(OH): A High-Performance Carbonate Ultraviolet Nonlinear Optical Crystal Derived from KBe2BO3F2 Journal of the American Chemical Society, 2020
4123953	CIF	Cd3 Mg	P 63/m m c	6.2335; 6.2335; 5.0449 90; 90; 120	169.765	Edwards, D.A.; Wallace, W.E.; Craig, R.S. Magnesium-cadmium alloys. IV. The cadmium-rich alloys; some lattice parameters and phase relationships between 25 and 300 C. Structure of Mg Cd3 Journal of the American Chemical Society, 1952, 52, 5256-5262
4128030	CIF	Hg Li O4 P	P -4 21 m	4.5946; 4.5946; 8.0512 90; 90; 90	169.96	Wu, Bao-Lin; Hu, Chun-Li; Mao, Fei-Fei; Tang, Ru-Ling; Mao, Jiang-Gao Highly Polarizable Hg<sup>2+</sup> Induced a Strong Second Harmonic Generation Signal and Large Birefringence in LiHgPO<sub>4</sub>. Journal of the American Chemical Society, 2019, 141, 10188-10192
4124689	CIF	F4 Xe	P 1 21/n 1	5.05; 5.922; 5.771 90; 99.6; 90	170.171	Templeton, D.H.; Zalkin, A.; Williamson, S.M.; Forrester, J.D. Crystal and molecular structure of xenon tetrafluoride Journal of the American Chemical Society, 1963, 85, 242-242
4102045	CIF	As0.5 Li0.5 Se	F m -3 m	5.557; 5.557; 5.557 90; 90; 90	171.6	Tarun K. Bera; Joon I. Jang; Jung-Hwan Song; Christos D. Malliakas; Arthur J. Freeman; John B. Ketterson; Mercouri G. Kanatzidis Soluble Semiconductors AAsSe2 (A = Li, Na) with a Direct-Band-Gap and Strong Second Harmonic Generation: A Combined Experimental and Theoretical Study Journal of the American Chemical Society, 2010, 132, 3484-3495
4102048	CIF	As Li Se2	P 1	5.55073; 5.58029; 5.57706 92.72; 90.8322; 91.516	172.471	Tarun K. Bera; Joon I. Jang; Jung-Hwan Song; Christos D. Malliakas; Arthur J. Freeman; John B. Ketterson; Mercouri G. Kanatzidis Soluble Semiconductors AAsSe2 (A = Li, Na) with a Direct-Band-Gap and Strong Second Harmonic Generation: A Combined Experimental and Theoretical Study Journal of the American Chemical Society, 2010, 132, 3484-3495
4123984	CIF	Ba Ni S2	P 4/n m m :2	4.43; 4.43; 8.893 90; 90; 90	174.524	Grey, I.E.; Steinfink, H. Crystal structure and properties of barium nickel sulfide, a square-pyramidal nickel(II) compound Journal of the American Chemical Society, 1970, 92, 5093-5095
4130845	CIF	C8 H6 O4	P -1	5.0384; 5.3623; 7.006 71.993; 76.093; 87.198	174.67	Karothu, Durga Prasad; Weston, James; Desta, Israel Tilahun; Naumov, Panče Shape-Memory and Self-Healing Effects in Mechanosalient Molecular Crystals. Journal of the American Chemical Society, 2016, 138, 13298-13306
4103659	CIF	C3 H Ca2 Li	P 4/m b m	6.8236; 6.8236; 3.7518 90; 90; 90	174.689	David A. Lang; Julia V. Zaikina; Derek D. Lovingood; Thomas E. Gedris; Susan E. Latturner Ca2LiC3H: A New Complex Carbide Hydride Phase Grown in Metal Flux Journal of the American Chemical Society, 2010, 132, 17523-17530
4130843	CIF	C8 H6 O4	P -1	5.0374; 5.3641; 7.0068 72.004; 76.098; 87.219	174.73	Karothu, Durga Prasad; Weston, James; Desta, Israel Tilahun; Naumov, Panče Shape-Memory and Self-Healing Effects in Mechanosalient Molecular Crystals. Journal of the American Chemical Society, 2016, 138, 13298-13306
4123952	CIF	Cd Mg3	P 63/m m c	6.313; 6.313; 5.074 90; 90; 120	175.127	Edwards, D.A.; Craig, R.S.; Wallace, W.E. Magnesium-cadmium alloys. IV. The cadmium-rich alloys; some lattice parameters and phase relationships between 25 and 300 C. Structure of Mg Cd3 Journal of the American Chemical Society, 1952, 74, 5256-5262
4105296	CIF	Cu3 Se2	P -4 21 m	6.469; 6.469; 4.203 90; 90; 90	175.9	Alfred J. Wooten; Donald J. Werder; Darrick J. Williams; Joanna L. Casson; Jennifer A. Hollingsworth Solution-Liquid-Solid Growth of Ternary Cu-In-Se Semiconductor Nanowires from Multiple- and Single-Source Precursors Journal of the American Chemical Society, 2009, 131, 16177-16188
4124655	CIF	C2 Th	C 1 2/c 1	6.53; 4.24; 6.56 90; 104; 90	176.233	Hunt, E.B.; Rundle, R.E. The structure of thorium dicarbide by X-ray and neutron diffraction Journal of the American Chemical Society, 1951, 73, 4777-4781
4124511	CIF	O5 V2	P m m n :1	11.498; 3.545; 4.345 90; 90; 90	177.104	Petkov, V.; Trikalitis, P.N.; Bozin, E.S.; Billinge, S.J.L.; Vogt, T.; Kanatzidis, M.G. Structure of V2 O5 * n(H2 O) xerogel solved by the atomic pair distribution function technique Journal of the American Chemical Society, 2002, 124, 10157-10162
4109719	CIF	C4 Co Sc3	I m m m	3.3935; 4.3687; 11.9851 90; 90; 90	177.68	Benjamin Rohrmoser; Georg Eickerling; Manuel Presnitz; Wolfgang Scherer; Volker Eyert; Rolf-Dieter Hoffmann; Ute Ch. Rodewald; Christian Vogt; Rainer Pöttgen Experimental Electron Density of the Complex Carbides Sc3[Fe(C2)2] and Sc3[Co(C2)2] Journal of the American Chemical Society, 2007, 129, 9356-9365
4124927	CIF	As2 Co2 Eu	I 4/m m m	3.929; 3.929; 11.512 90; 90; 90	177.71	Tan, Xiaoyan; Fabbris, Gilberto; Haskel, Daniel; Yaroslavtsev, Alexander A.; Cao, Huibo; Thompson, Corey M.; Kovnir, Kirill; Menushenkov, Alexey P.; Chernikov, Roman V.; Garlea, V. Ovidiu; Shatruk, Michael A Transition from Localized to Strongly Correlated Electron Behavior and Mixed Valence Driven by Physical or Chemical Pressure in ACo2As2 (A = Eu and Ca). Journal of the American Chemical Society, 2016, 138, 2724-2731
4130844	CIF	C8 H6 O4	P -1	3.7793; 6.4791; 7.404 82.942; 81.006; 88.982	177.71	Karothu, Durga Prasad; Weston, James; Desta, Israel Tilahun; Naumov, Panče Shape-Memory and Self-Healing Effects in Mechanosalient Molecular Crystals. Journal of the American Chemical Society, 2016, 138, 13298-13306
4109720	CIF	C4 Fe Sc3	I m m m	3.3689; 4.3818; 12.0959 90; 90; 90	178.56	Benjamin Rohrmoser; Georg Eickerling; Manuel Presnitz; Wolfgang Scherer; Volker Eyert; Rolf-Dieter Hoffmann; Ute Ch. Rodewald; Christian Vogt; Rainer Pöttgen Experimental Electron Density of the Complex Carbides Sc3[Fe(C2)2] and Sc3[Co(C2)2] Journal of the American Chemical Society, 2007, 129, 9356-9365
4123272	CIF	F3 Nb2 O2	P -1	5.1791; 5.7043; 6.8911 108.669; 109.922; 90.332	179.82	Tran, T. Thao; Gooch, Melissa; Lorenz, Bernd; Litvinchuk, Alexander P.; Sorolla, 2nd, Maurice G; Brgoch, Jakoah; Chu, Paul C. W.; Guloy, Arnold M. Nb2O2F3: A Reduced Niobium (III/IV) Oxyfluoride with a Complex Structural, Magnetic, and Electronic Phase Transition. Journal of the American Chemical Society, 2015, 137, 636-639
4105297	CIF HKL	Cu3 Se2	P -4 21 m	6.66; 6.66; 4.102 90; 90; 90	181.9	Alfred J. Wooten; Donald J. Werder; Darrick J. Williams; Joanna L. Casson; Jennifer A. Hollingsworth Solution-Liquid-Solid Growth of Ternary Cu-In-Se Semiconductor Nanowires from Multiple- and Single-Source Precursors Journal of the American Chemical Society, 2009, 131, 16177-16188
4124784	CIF	Al O	F m -3 m	5.67; 5.67; 5.67 90; 90; 90	182.284	Hoch, M.; Johnston, H.L. Formation, Stability and Crystal Structure of the Solid Aluminium Suboxides. Al2 O and Al O Journal of the American Chemical Society, 1954, 76, 2560-2561
4122597	CIF	F10 Na Y3	P m -3 m	5.675; 5.675; 5.675 90; 90; 90	182.767	Zalkin, A.; Templeton, D.H. The crystal structures of yttrium fluoride and related compounds Journal of the American Chemical Society, 1953, 75, 2453-2458
4124488	CIF	La3 Li Mn O8 Sr	I 4/m m m	3.80292; 3.80292; 12.6881 90; 90; 90	183.498	Burley, J.C.; Battle, P.D.; Gallon, D.J.; Sloan, J.; Grey, C.P.; Rosseinsky, M.J. Magnetism and structural chemistry of the n=1 Ruddlesden-Popper phases La4 Li Mn O8 and La3 Sr Li Mn O8 Journal of the American Chemical Society, 2002, 124, 620-628
4101920	CIF	Cu0.15 Ga0.05 La0.198 Ni0.8 O4.232 Pr1.802	I 4/m m m	3.8245; 3.8245; 12.5592 90; 90; 90	183.7	Masatomo Yashima; Nuansaeng Sirikanda; Tatsumi Ishihara Crystal Structure, Diffusion Path, and Oxygen Permeability of a Pr2NiO4- Based Mixed Conductor (Pr0.9La0.1)2(Ni0.74Cu0.21Ga0.05)O4+δ Journal of the American Chemical Society, 2010, 132, 2385-2392
5900025	CIF	C H6 Cl N	P 4/m n c	6.04; 6.04; 5.05 90; 90; 90	184.23	J. Am. Chem. Soc., 1946, 68, 1970
4101919	CIF	Cu0.21 Ga0.05 La0.198 Ni0.74 O4.21 Pr1.802	I 4/m m m	3.8333; 3.8333; 12.554 90; 90; 90	184.47	Masatomo Yashima; Nuansaeng Sirikanda; Tatsumi Ishihara Crystal Structure, Diffusion Path, and Oxygen Permeability of a Pr2NiO4- Based Mixed Conductor (Pr0.9La0.1)2(Ni0.74Cu0.21Ga0.05)O4+δ Journal of the American Chemical Society, 2010, 132, 2385-2392
4110688	CIF	Cu3.42 Mn O2 S3 Sr2	P 4/m m m	4.0217; 4.0217; 11.418 90; 90; 90	184.676	Zoltán A. Gál; Oliver J. Rutt; Catherine F. Smura; Timothy P. Overton; Nicolas Barrier; Simon J. Clarke; Joke Hadermann Structural Chemistry and Metamagnetism of an Homologous Series of Layered Manganese Oxysulfides Journal of the American Chemical Society, 2006, 128, 8530-8540
4124778	CIF	Ce F O	F m -3 m	5.703; 5.703; 5.703 90; 90; 90	185.486	Baenziger, N.C.; Popov, A.I.; Knudson, G.E.; Holden, J.R. Unit Cell Dimensions of Some Rare Earth Oxyfluorides Journal of the American Chemical Society, 1954, 76, 4734-4735
4101921	CIF	Cu0.22 Ga0.05 La Ni0.73 O4.208 Pr	I 4/m m m	3.836; 3.836; 12.611 90; 90; 90	185.57	Masatomo Yashima; Nuansaeng Sirikanda; Tatsumi Ishihara Crystal Structure, Diffusion Path, and Oxygen Permeability of a Pr2NiO4- Based Mixed Conductor (Pr0.9La0.1)2(Ni0.74Cu0.21Ga0.05)O4+δ Journal of the American Chemical Society, 2010, 132, 2385-2392
4124487	CIF	La4 Li Mn O8	I 4/m m m	3.78709; 3.78709; 12.9561 90; 90; 90	185.817	Burley, J.C.; Battle, P.D.; Gallon, D.J.; Sloan, J.; Grey, C.P.; Rosseinsky, M.J. Magnetism and structural chemistry of the n=1 Ruddlesden-Popper phases La4 Li Mn O8 and La3 Sr Li Mn O8 Journal of the American Chemical Society, 2002, 124, 620-628
4127821	CIF	B Na2 P2	P n m a	9.5672; 3.2014; 6.104 90; 90; 90	186.96	Woo, Katherine E.; Wang, Jian; Mark, Justin; Kovnir, Kirill Directing Boron-Phosphorus Bonds in Crystalline Solid: Oxidative Polymerization of P═B═P Monomers into 1D Chains. Journal of the American Chemical Society, 2019, 141, 13017-13021
4101922	CIF	Cu0.23 Ga0.05 La0.198 Ni0.72 O4.176 Pr1.802	I 4/m m m	3.8557; 3.8557; 12.6765 90; 90; 90	188.45	Masatomo Yashima; Nuansaeng Sirikanda; Tatsumi Ishihara Crystal Structure, Diffusion Path, and Oxygen Permeability of a Pr2NiO4- Based Mixed Conductor (Pr0.9La0.1)2(Ni0.74Cu0.21Ga0.05)O4+δ Journal of the American Chemical Society, 2010, 132, 2385-2392
4124679	CIF	O4 Sr2 U	I 4/m m m	3.87; 3.87; 12.74 90; 90; 90	190.806	Randall, J. The preparation of some ternary oxides of the platinum metals Journal of the American Chemical Society, 1959, 81, 2629-2629
4124705	CIF	F3 Y	P n m a	6.353; 6.85; 4.393 90; 90; 90	191.175	Zalkin, A.; Templeton, D.H. The crystal structure of Y F3 and related compounds Journal of the American Chemical Society, 1953, 75, 2453-2458
4101923	CIF	Cu0.21 Ga0.05 La0.198 Ni0.74 O4.152 Pr1.802	I 4/m m m	3.8746; 3.8746; 12.7384 90; 90; 90	191.2	Masatomo Yashima; Nuansaeng Sirikanda; Tatsumi Ishihara Crystal Structure, Diffusion Path, and Oxygen Permeability of a Pr2NiO4- Based Mixed Conductor (Pr0.9La0.1)2(Ni0.74Cu0.21Ga0.05)O4+δ Journal of the American Chemical Society, 2010, 132, 2385-2392
4119771	CIF HKL	C2 N2 Zn	P n -3 m :2	5.7707; 5.7707; 5.7707 90; 90; 90	192.17	Saul H. Lapidus; Gregory J. Halder; Peter J. Chupas; Karena W. Chapman Exploiting High Pressures to Generate Porosity, Polymorphism, And Lattice Expansion in the Nonporous Molecular Framework Zn(CN)2 Journal of the American Chemical Society, 2013, 135, 7621-7628
4127882	CIF	Ba F Mn0.5 Te	P 4/n m m :1	4.4704; 4.4704; 9.634 90; 90; 90	192.53	Chen, Haijie; McClain, Rebecca; He, Jiangang; Zhang, Chi; Olding, Jack N.; Dos Reis, Roberto; Bao, Jin-Ke; Hadar, Ido; Spanopoulos, Ioannis; Malliakas, Christos D.; He, Yihui; Chung, Duck Young; Kwok, Wai-Kwong; Weiss, Emily A.; Dravid, Vinayak P.; Wolverton, Christopher; Kanatzidis, Mercouri G. Antiferromagnetic Semiconductor BaFMn<sub>0.5</sub>Te with Unique Mn Ordering and Red Photoluminescence. Journal of the American Chemical Society, 2019, 141, 17421-17430
4124657	CIF	Si Th	P b n m	5.89; 7.88; 4.15 90; 90; 90	192.615	Jacobson, E.L.; Tharp, A.G.; Freeman, R.D.; Searcy, A.W. Preparation, Identification and Chemical Properties of the Thorium Silicides Journal of the American Chemical Society, 1956, 78, 4850-4852
4105291	CIF HKL	Cu0.5 In0.5 Se	F -4 3 m	5.7817; 5.7817; 5.7817 90; 90; 90	193.27	Alfred J. Wooten; Donald J. Werder; Darrick J. Williams; Joanna L. Casson; Jennifer A. Hollingsworth Solution-Liquid-Solid Growth of Ternary Cu-In-Se Semiconductor Nanowires from Multiple- and Single-Source Precursors Journal of the American Chemical Society, 2009, 131, 16177-16188
4115497	CIF	Te Zr	P n m a	7.3915; 3.7723; 6.9434 90; 90; 90	193.6	Gissur Örlygsson; Bernd Harbrecht Structure, Properties, and Bonding of ZrTe (MnP Type), a Low-Symmetry, High-Temperature Modification of ZrTe (WC Type) Journal of the American Chemical Society, 2001, 123, 4168-4173
4105293	CIF HKL	Cu In Se	F -4 3 m	5.7886; 5.7886; 5.7886 90; 90; 90	193.964	Alfred J. Wooten; Donald J. Werder; Darrick J. Williams; Joanna L. Casson; Jennifer A. Hollingsworth Solution-Liquid-Solid Growth of Ternary Cu-In-Se Semiconductor Nanowires from Multiple- and Single-Source Precursors Journal of the American Chemical Society, 2009, 131, 16177-16188
4114004	CIF	C4 H16 B2 N2	P -1	5.833; 6.029; 6.24 80.372; 81.533; 65.942	196.8	Cory A. Jaska; Karen Temple; Alan J. Lough; Ian Manners Transition Metal-Catalyzed Formation of Boron-Nitrogen Bonds: Catalytic Dehydrocoupling of Amine-Borane Adducts to Form Aminoboranes and Borazines Journal of the American Chemical Society, 2003, 125, 9424-9434
1010076	CIF	Br Cu	F -4 3 m	5.82; 5.82; 5.82 90; 90; 90	197.1	Wyckoff, R W G; Posnjak, E The Crystal Structures of the Cuprous Halides Journal of the American Chemical Society, 1922, 44, 30-36
4101578	CIF	B4 Cu Li6 O10	P 1	4.8131; 6.4288; 7.0223 83.369; 71.623; 73.364	197.5	Pan, Shilie; Smit, Jared P; Watkins, Byron; Marvel, Michael R; Stern, Charlotte L; Poeppelmeier, Kenneth R Synthesis, crystal structure, and nonlinear optical properties of Li6CuB4O10: a congruently melting compound with isolated [CuB4O10]6- units. Journal of the American Chemical Society, 2006, 128, 11631-11634
4112987	CIF	B6 Cr H16	P -1	4.3898; 5.694; 9.023 105.192; 93.81; 111.102	199.79	Dean M. Goedde; Gregory S. Girolami A New Class of CVD Precursors to Metal Borides: Cr(B3H8)2 and Related Octahydrotriborate Complexes Journal of the American Chemical Society, 2004, 126, 12230-12231
1010083	CIF	Cl4 K2 Pt	P 4/m m m	6.99; 6.99; 4.13 90; 90; 90	201.8	Dickinson, R G The Crystal Structures of Potassium Chloroplatinate and of Potassium and Ammonium Chloropalladates Journal of the American Chemical Society, 1922, 44, 2404-2411
4124780	CIF	Ca0.5 S Sr0.5	F m -3 m	5.868; 5.868; 5.868 90; 90; 90	202.055	Primak, W.; Kaufman, H.; Ward, R. X-ray diffraction studies of systems involved in the preparation of alkaline earth sulfide and selenide phosphors Journal of the American Chemical Society, 1948, 70, 2043-2046
1010082	CIF	Cl4 K2 Pd	P 4/m m m	7.04; 7.04; 4.1 90; 90; 90	203.2	Dickinson, R G The Crystal Structures of Potassium Chloroplatinate and of Potassium and Ammonium Chloropalladates Journal of the American Chemical Society, 1922, 44, 2404-2411
4124086	CIF	C6 Co D3 N6	P -3 1 m	6.41294; 6.41294; 5.71973 90; 90; 120	203.714	Goodwin, A.L.; Dove, M.T.; Tucker, M.G.; Keen, D.A.; Evans, J.S.O.; Peters, L. Argentophilicity-dependent colossal thermal expansion in extended Prussian blue analogues Journal of the American Chemical Society, 2008, 130, 9660-9661
4123007	CIF	As2 Ba0.52 Fe2 K0.48	I 4/m m m	3.90675; 3.90675; 13.37425 90; 90; 90	204.127	Zaikina, Julia V.; Batuk, Maria; Abakumov, Artem M.; Navrotsky, Alexandra; Kauzlarich, Susan M. Facile Synthesis of Ba1-xKxFe2As2 Superconductors via Hydride Route. Journal of the American Chemical Society, 2014, 141121132150009
4123004	CIF	As2 Ba0.32 Fe2 K0.68	I 4/m m m	3.88324; 3.88324; 13.53814 90; 90; 90	204.149	Zaikina, Julia V.; Batuk, Maria; Abakumov, Artem M.; Navrotsky, Alexandra; Kauzlarich, Susan M. Facile Synthesis of Ba1-xKxFe2As2 Superconductors via Hydride Route. Journal of the American Chemical Society, 2014, 141121132150009
4123005	CIF	As2 Ba Fe2	I 4/m m m	3.961; 3.961; 13.02 90; 90; 90	204.3	Zaikina, Julia V.; Batuk, Maria; Abakumov, Artem M.; Navrotsky, Alexandra; Kauzlarich, Susan M. Facile Synthesis of Ba1-xKxFe2As2 Superconductors via Hydride Route. Journal of the American Chemical Society, 2014, 141121132150009
4123003	CIF	As2 Ba0.83 Fe2 K0.17	I 4/m m m	3.94518; 3.94518; 13.13219 90; 90; 90	204.395	Zaikina, Julia V.; Batuk, Maria; Abakumov, Artem M.; Navrotsky, Alexandra; Kauzlarich, Susan M. Facile Synthesis of Ba1-xKxFe2As2 Superconductors via Hydride Route. Journal of the American Chemical Society, 2014, 141121132150009
4123006	CIF	As2 Ba0.84 Fe2 K0.16	I 4/m m m	3.94518; 3.94518; 13.13219 90; 90; 90	204.395	Zaikina, Julia V.; Batuk, Maria; Abakumov, Artem M.; Navrotsky, Alexandra; Kauzlarich, Susan M. Facile Synthesis of Ba1-xKxFe2As2 Superconductors via Hydride Route. Journal of the American Chemical Society, 2014, 141121132150009
4117906	CIF	K0.8 Ni2 Se2	I 4/m m m	3.8922; 3.8922; 13.523 90; 90; 90	204.863	James R. Neilson; Tyrel M. McQueen Bonding, Ion Mobility, and Rate-Limiting Steps in Deintercalation Reactions with ThCr2Si2-type KNi2Se2 Journal of the American Chemical Society, 2012, 134, 7750-7757
4117904	CIF	K0.95 Ni2 Se2	I 4/m m m	3.9061; 3.9061; 13.4278 90; 90; 90	204.876	James R. Neilson; Tyrel M. McQueen Bonding, Ion Mobility, and Rate-Limiting Steps in Deintercalation Reactions with ThCr2Si2-type KNi2Se2 Journal of the American Chemical Society, 2012, 134, 7750-7757
4117903	CIF	K Ni2 Se2	I 4/m m m	3.9089; 3.9089; 13.412281 90; 90; 90	204.933	James R. Neilson; Tyrel M. McQueen Bonding, Ion Mobility, and Rate-Limiting Steps in Deintercalation Reactions with ThCr2Si2-type KNi2Se2 Journal of the American Chemical Society, 2012, 134, 7750-7757
4117905	CIF	K0.9 Ni2 Se2	I 4/m m m	3.9018; 3.9018; 13.469 90; 90; 90	205.053	James R. Neilson; Tyrel M. McQueen Bonding, Ion Mobility, and Rate-Limiting Steps in Deintercalation Reactions with ThCr2Si2-type KNi2Se2 Journal of the American Chemical Society, 2012, 134, 7750-7757
4119770	CIF HKL	C2 N2 Zn	P n -3 m :2	5.89986; 5.899858; 5.899858 90; 90; 90	205.364	Saul H. Lapidus; Gregory J. Halder; Peter J. Chupas; Karena W. Chapman Exploiting High Pressures to Generate Porosity, Polymorphism, And Lattice Expansion in the Nonporous Molecular Framework Zn(CN)2 Journal of the American Chemical Society, 2013, 135, 7621-7628
4124708	CIF	C2 N2 Zn	P -4 3 m	5.9002; 5.9002; 5.9002 90; 90; 90	205.4	Hoskins, B.F.; Robson, R. Design and construction of a class of scaffolding-like materials comprising infinite polymeric frameworks of 3Dlinked molecular rods. A reappraisal of the Zn (C N)2 and Cd (C N)2 structures and the synthesis and structure of the diamond-related frame Journal of the American Chemical Society, 1990, 112, 1546-1554
4123008	CIF	As2 Fe2 K	I 4/m m m	3.849; 3.849; 13.867 90; 90; 90	205.44	Zaikina, Julia V.; Batuk, Maria; Abakumov, Artem M.; Navrotsky, Alexandra; Kauzlarich, Susan M. Facile Synthesis of Ba1-xKxFe2As2 Superconductors via Hydride Route. Journal of the American Chemical Society, 2014, 141121132150009
4128800	CIF	Li2.33 P Si0.17	F m -3 m	5.91566; 5.91566; 5.91566 90; 90; 90	207.019	Strangmüller, Stefan; Eickhoff, Henrik; Müller, David; Klein, Wilhelm; Raudaschl-Sieber, Gabriele; Kirchhain, Holger; Sedlmeier, Christian; Baran, Volodymyr; Senyshyn, Anatoliy; Deringer, Volker L.; van Wüllen, Leo; Gasteiger, Hubert A.; Fässler, Thomas F Fast Ionic Conductivity in the Most Lithium-Rich Phosphidosilicate Li<sub>14</sub>SiP<sub>6</sub>. Journal of the American Chemical Society, 2019, 141, 14200-14209
4116140	CIF	C3 H4 O4	P -1	5.1604; 5.3319; 8.1838 108.083; 101.28; 95.23	207.11	Venkat R. Thalladi; Markus Nüsse; Roland Boese The Melting Point Alternation in α,ω-Alkanedicarboxylic Acids Journal of the American Chemical Society, 2000, 122, 9227-9236
4128799	CIF	Li2.33 P Si0.17	F m -3 m	5.9253; 5.9253; 5.9253 90; 90; 90	208.03	Strangmüller, Stefan; Eickhoff, Henrik; Müller, David; Klein, Wilhelm; Raudaschl-Sieber, Gabriele; Kirchhain, Holger; Sedlmeier, Christian; Baran, Volodymyr; Senyshyn, Anatoliy; Deringer, Volker L.; van Wüllen, Leo; Gasteiger, Hubert A.; Fässler, Thomas F Fast Ionic Conductivity in the Most Lithium-Rich Phosphidosilicate Li<sub>14</sub>SiP<sub>6</sub>. Journal of the American Chemical Society, 2019, 141, 14200-14209
4113701	CIF	C8 H10 O4	P -1	5.7888; 5.8066; 6.7136 105.021; 105.843; 92.465	208.1	F. Albert Cotton; James P. Donahue; Carlos A. Murillo Polyunsaturated Dicarboxylate Tethers Connecting Dimolybdenum Redox and Chromophoric Centers: Syntheses, Structures, and Electrochemistry Journal of the American Chemical Society, 2003, 125, 5436-5450
4106277	CIF	H2.8 N1.12 O4 Ti1.86	I m m m	3.7926; 18.458; 2.9774 90; 90; 90	208.43	Sergey N. Britvin; Andriy Lotnyk; Lorenz Kienle; Sergey V. Krivovichev; Wulf Depmeier Layered Hydrazinium Titanate: Advanced Reductive Adsorbent and Chemical Toolkit for Design of Titanium Dioxide Nanomaterials Journal of the American Chemical Society, 2011, 133, 9516-9525
4124790	CIF	F4 K La	F m -3 m	5.931; 5.931; 5.931 90; 90; 90	208.633	Zachariasen, W.H. Double Fluorides of Potassium or Sodium with Uranium, Thorium or Lanthanum Journal of the American Chemical Society, 1948, 70, 2147-2151
4124779	CIF	Ca0.25 S Sr0.75	F m -3 m	5.937; 5.937; 5.937 90; 90; 90	209.267	Primak, W.; Kaufman, H.; Ward, R. X-Ray Diffraction Studies of Systems Involved in the Preparation of Alkaline Earth Sulfide and Selenide Phosphors Journal of the American Chemical Society, 1948, 70, 2043-2046
4128798	CIF	Li2.33 P Si0.17	F m -3 m	5.93927; 5.93927; 5.93927 90; 90; 90	209.507	Strangmüller, Stefan; Eickhoff, Henrik; Müller, David; Klein, Wilhelm; Raudaschl-Sieber, Gabriele; Kirchhain, Holger; Sedlmeier, Christian; Baran, Volodymyr; Senyshyn, Anatoliy; Deringer, Volker L.; van Wüllen, Leo; Gasteiger, Hubert A.; Fässler, Thomas F Fast Ionic Conductivity in the Most Lithium-Rich Phosphidosilicate Li<sub>14</sub>SiP<sub>6</sub>. Journal of the American Chemical Society, 2019, 141, 14200-14209
4113794	CIF	H4 N2 Te Zn	P 1 21 1	4.2222; 6.9057; 7.3031 90; 98.928; 90	210.36	Xiaoying Huang; Jing Li; Yong Zhang; Angelo Mascarenhas From 1D Chain to 3D Network: Tuning Hybrid II-VI Nanostructures and Their Optical Properties Journal of the American Chemical Society, 2003, 125, 7049-7055
4123970	CIF	O14.994 Rh4.998	R -3 m :H	9.6517; 9.6517; 2.6096 90; 90; 120	210.529	Stitzer, K.E.; El Abed, A.; zur Loye, H.C.; Darriet, J. Growth of Sr6 Rh5 O15 single crystals from high-temperature solutions: structure determination using the traditional 3-D and the 4-D superspace group methods and magnetic measurements on oriented single crystals Journal of the American Chemical Society, 2001, 123, 8790-8796
4113700	CIF	C8 H10 O4	P -1	5.709; 5.7192; 6.8962 93.476; 108.286; 94.946	212.08	F. Albert Cotton; James P. Donahue; Carlos A. Murillo Polyunsaturated Dicarboxylate Tethers Connecting Dimolybdenum Redox and Chromophoric Centers: Syntheses, Structures, and Electrochemistry Journal of the American Chemical Society, 2003, 125, 5436-5450
4107348	CIF	Ga5 Mn2	P 4/m b m	8.859; 8.859; 2.7094 90; 90; 90	212.64	Sang-Hwan Kim; Magnus Boström; Dong-Kyun Seo Two-Dimensional Superdegeneracy and Structure-Magnetism Correlations in Strong Ferromagnet, Mn2Ga5 Journal of the American Chemical Society, 2008, 130, 1384-1391
4116149	CIF	C3 H4 O4	P -1	5.1626; 5.3452; 8.4162 108.516; 100.603; 94.954	213.84	Venkat R. Thalladi; Markus Nüsse; Roland Boese The Melting Point Alternation in α,ω-Alkanedicarboxylic Acids Journal of the American Chemical Society, 2000, 122, 9227-9236
4117647	CIF	Au3 Ge Sr	P 4/n m m :2	6.249; 6.249; 5.5104 90; 90; 90	215.18	Qisheng Lin; John D Corbett Formation of Nets of Corner-Shared Bicapped Gold Squares in SrAu3Ge: How a BaAl4- Type Derivative Reconciles Fewer Valence Electrons and the Origin of Its Uniaxial Negative Thermal Expansion Journal of the American Chemical Society, 2012, 134, 4877-4884
4124789	CIF	F1.998 K0.666 Th0.333	F m -3 m	5.994; 5.994; 5.994 90; 90; 90	215.353	Zachariasen, W.H. Double Fluorides of Potassium or Sodium with Uranium, Thorium or Lanthanum Journal of the American Chemical Society, 1948, 70, 2147-2151
4117646	CIF	Au3 Ge Sr	P 4/n m m :2	6.2638; 6.2638; 5.5082 90; 90; 90	216.12	Qisheng Lin; John D Corbett Formation of Nets of Corner-Shared Bicapped Gold Squares in SrAu3Ge: How a BaAl4- Type Derivative Reconciles Fewer Valence Electrons and the Origin of Its Uniaxial Negative Thermal Expansion Journal of the American Chemical Society, 2012, 134, 4877-4884
4117645	CIF	Au3 Ge Sr	P 4/n m m :2	6.2741; 6.2741; 5.4944 90; 90; 90	216.28	Qisheng Lin; John D Corbett Formation of Nets of Corner-Shared Bicapped Gold Squares in SrAu3Ge: How a BaAl4- Type Derivative Reconciles Fewer Valence Electrons and the Origin of Its Uniaxial Negative Thermal Expansion Journal of the American Chemical Society, 2012, 134, 4877-4884
1011076	CIF	Cl2 Hg2	I 4/m m m	4.47; 4.47; 10.89 90; 90; 90	217.6	Havighurst, R J Parameters in crystal structure. The mercurous halides Journal of the American Chemical Society, 1926, 48, 2113-2130
4129049	CIF	Mn O3.11 Y	P n m a	5.6452; 7.3942; 5.2218 90; 90; 90	217.97	Todd, Paul K.; Neilson, James R. Selective Formation of Yttrium Manganese Oxides through Kinetically Competent Assisted Metathesis Reactions. Journal of the American Chemical Society, 2019, 141, 1191-1195
4106785	CIF HKL	D Rb	F m -3 m	6.02553; 6.02553; 6.02553 90; 90; 90	218.769	Henrik Fahlquist; Dag Noréus; Samantha Callear; William I. F. David; Björn C. Hauback Two New Cluster Ions, Ga[GaH3]45- with a Neopentane Structure in Rb8Ga5H15 and [GaH2]nn- with a Polyethylene Structure in Rbn(GaH2)n, Represent a New Class of Compounds with Direct Ga-Ga Bonds Mimicking Common Hydrocarbons Journal of the American Chemical Society, 2011, 133, 14574-14577
1010380	CIF	F2 H K	I 4/m c m	5.67; 5.67; 6.81 90; 90; 90	218.9	Helmholz, L; Rogers, M T A Redetermination of the Fluorine - Fluorine Distance in Potassium Bifluoride Journal of the American Chemical Society, 1939, 61, 2590-2592
1010084	CIF	Cl4 H8 N2 Pd	P 4/m m m	7.21; 7.21; 4.26 90; 90; 90	221.5	Dickinson, R G The Crystal Structures of Potassium Chloroplatinate and of Potassium and Ammonium Chloropalladates Journal of the American Chemical Society, 1922, 44, 2404-2411
5000164	CIF	C4 H8 O2	P 1 21/n 1	5.715; 6.458; 6.131 90; 99.89; 90	222.92	Koritsanszky, T.; Strumpel, M. K.; Buschmann, J.; Luger, P.; Hansen, N. K.; Pichon-Pesme, V. A study of the anomeric effect on an electronic scale: the electron density of 1,4-dioxane and trans-2,5-dichloro-1,4-dioxane Journal of the American Chemical Society, 1991, 113, 9148-9154
4110681	CIF	C2 H6 N4 O2	P 1 21/c 1	3.6221; 6.8322; 9.1294 90; 99.298; 90	222.96	Shinbyoung Ahn; Fang Guo; Benson M. Kariuki; Kenneth D. M. Harris Abundant Polymorphism in a System with Multiple Hydrogen-Bonding Opportunities: Oxalyl Dihydrazide Journal of the American Chemical Society, 2006, 128, 8441-8452
4111782	CIF	Ag Sb Te2	P m -3 m	6.0667; 6.0667; 6.0667 90; 90; 90	223.28	Eric Quarez; Kuei-Fang Hsu; Robert Pcionek; N. Frangis; E. K. Polychroniadis; Mercouri G. Kanatzidis Nanostructuring, Compositional Fluctuations, and Atomic Ordering in the Thermoelectric Materials AgPbmSbTe2+m. The Myth of Solid Solutions Journal of the American Chemical Society, 2005, 127, 9177-9190
4124538	CIF	Na O3 Sb	P n m a	5.43835; 7.66195; 5.38201 90; 90; 90	224.26	Mizoguchi, H.; Woodward, P.M.; Byeon Song-Ho; Parise, J.B. Polymorphism in Na Sb O3: structure and bonding in metal oxides Journal of the American Chemical Society, 2004, 126, 3175-3184
4120134	CIF	Na2 Sn5 Zn	P 61 2 2	6.451; 6.451; 6.237 90; 90; 120	224.78	Saskia Stegmaier; Sung-Jin Kim; Alexander Henze; Thomas F. Fässler Tetrahedral Framework Structures: Polymorphic Phase Transition with Reorientation of Hexagonal Helical Channels in the Zintl Compound Na~2~ZnSn~5~ and its Relation to Na~5~Zn~2+<i>x</i>~Sn~10-<i>x</i>~ Journal of the American Chemical Society, 2013, 135, 10654-10663
4135458	CIF	Bi2 Mo	I 4/m c m	6.4155; 6.4155; 5.488 90; 90; 90	225.88	Altman, Alison B.; Tamerius, Alexandra D.; Koocher, Nathan Z.; Meng, Yue; Pickard, Chris J.; Walsh, James P. S.; Rondinelli, James M.; Jacobsen, Steven D.; Freedman, Danna E. Computationally Directed Discovery of MoBi2 Journal of the American Chemical Society, 2020
4124541	CIF	La0.58 O3 Ti	P m m a	5.4276; 7.6947; 5.4126 90; 90; 90	226.05	Garcia-Martin, S.; Alario-Franco, M.A.; Rodriguez-Carvajal, J.; Ehrenberg, H.; Amador, U. Crystal structure and microstructure of some La2/3-x Li3x Ti O3 oxides: an example of the complementary use of electron diffraction and microscopy and synchrotron X-ray diffraction to study complex materials Journal of the American Chemical Society, 2004, 126, 3587-3596
4128819	CIF	Fe4 N0.48 S0.24 Se4	I 4/m m m	3.8528; 3.8528; 15.233 90; 90; 90	226.12	Sun, Ruijin; Jin, Shifeng; Gu, Lin; Zhang, Qinghua; Huang, Qingzhen; Ying, Tianping; Peng, YiRan; Deng, Jun; Yin, Zhiping; Chen, Xiaolong Intercalating Anions between Terminated Anion Layers: Unusual Ionic S-Se Bonds and Hole-Doping Induced Superconductivity in S<sub>0.24</sub>(NH<sub>3</sub>)<sub>0.26</sub>Fe<sub>2</sub>Se<sub>2</sub>. Journal of the American Chemical Society, 2019, 141, 13849-13857
1011239	CIF	Cu I	F -4 3 m	6.1; 6.1; 6.1 90; 90; 90	227	Wyckoff, R W G; Posnjak, E The crystal structures of the cuprous halides Journal of the American Chemical Society, 1922, 44, 30-36
4124540	CIF	La0.606 Li0.183 O3 Ti	P m m a	5.4353; 7.6942; 5.4366 90; 90; 90	227.36	Garcia-Martin, S.; Alario-Franco, M.A.; Ehrenberg, H.; Rodriguez-Carvajal, J.; Amador, U. Crystal structure and microstructure of some La2/3-x Li3x Ti O3 oxides: an example of the complementary use of electron diffraction and microscopy and synchrotron X-ray diffraction to study complex materials Journal of the American Chemical Society, 2004, 126, 3587-3596
4124542	CIF	La0.62 Li0.18 O3 Ti	P 1 1 2/m	5.4311; 5.4279; 7.7216 90; 90; 90.157	227.628	Garcia-Martin, S.; Alario-Franco, M.A.; Amador, U.; Ehrenberg, H.; Rodriguez-Carvajal, J. Crystal structure and microstructure of some La2/3-x Li3x Ti O3 oxides: an example of the complementary use of electron diffraction and microscopy and synchrotron X-ray diffraction to study complex materials Journal of the American Chemical Society, 2004, 126, 3587-3596
4112724	CIF	Sb Ti2	I 4/m m m	3.9546; 3.9546; 14.611 90; 90; 90	228.5	Shahab Derakhshan; Abdeljalil Assoud; Katja M. Kleinke; Enkhtsetseg Dashjav; Xiangyun Qiu; Simon J. L. Billinge; Holger Kleinke Planar Nets of Ti Atoms Comprising Squares and Rhombs in the New Binary Antimonide Ti2Sb Journal of the American Chemical Society, 2004, 126, 8295-8302
4124646	CIF	Ba3 O9 Sr Ta2	P -3 m 1	5.95; 5.95; 7.47 90; 90; 120	229.026	Galasso, F.; Katz, L.; Barrante, J.R. Alkaline earth-tantalum-oxygen phases including the crystal structure of an ordered perovskite compound, Ba3 Sr Ta2 O9 Journal of the American Chemical Society, 1961, 83, 2830-2832
4105648	CIF	Ca O3 Tc	P n m a	5.5373; 7.7118; 5.4004 90; 90; 90	230.611	Maxim Avdeev; Gordon J. Thorogood; Melody L. Carter; Brendan J. Kennedy; Jimmy Ting; David J. Singh; Kia S. Wallwork Antiferromagnetism in a Technetium Oxide. Structure of CaTcO3 Journal of the American Chemical Society, 2011, 133, 1654-1657
4105629	CIF	Ca O3 Tc	P n m a	5.5327; 7.7224; 5.4112 90; 90; 90	231.2	Maxim Avdeev; Gordon J. Thorogood; Melody L. Carter; Brendan J. Kennedy; Jimmy Ting; David J. Singh; Kia S. Wallwork Antiferromagnetism in a Technetium Oxide. Structure of CaTcO3 Journal of the American Chemical Society, 2011, 133, 1654-1657
4124794	CIF	B H4 Na	F -4 3 m	6.139; 6.139; 6.139 90; 90; 90	231.362	Soldate, A.M. Crystal structure of sodium borohydride Journal of the American Chemical Society, 1947, 69, 987-988
4113918	CIF	Ba Fe2 Ho O5	P m m a	8.03183; 3.83589; 7.52198 90; 90; 90	231.746	Patrick M. Woodward; Emmanuelle Suard; Pavel Karen Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5 Journal of the American Chemical Society, 2003, 125, 8889-8899
5000194	CIF	C4 H6 O2	P 1 21/n 1	7.514; 5.249; 6.552 90; 116.1; 90	232.07	Eriks, K.; Hayden, T. D.; Yang, S. Hsi; Chan, I. Y. Crystal and molecular structure of biacetyl (2,3-butanedione), (H~3~CCO)~2~, at -12 and -100 °C Journal of the American Chemical Society, 1983, 105, 3940-3942
4113920	CIF	Ba Fe2 Ho O5	P m m a	8.02258; 3.84893; 7.54252 90; 90; 90	232.901	Patrick M. Woodward; Emmanuelle Suard; Pavel Karen Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5 Journal of the American Chemical Society, 2003, 125, 8889-8899
4128818	CIF	Fe4 N0.42 Se4.48	I 4/m m m	3.8605; 3.8605; 15.8008 90; 90; 90	235.487	Sun, Ruijin; Jin, Shifeng; Gu, Lin; Zhang, Qinghua; Huang, Qingzhen; Ying, Tianping; Peng, YiRan; Deng, Jun; Yin, Zhiping; Chen, Xiaolong Intercalating Anions between Terminated Anion Layers: Unusual Ionic S-Se Bonds and Hole-Doping Induced Superconductivity in S<sub>0.24</sub>(NH<sub>3</sub>)<sub>0.26</sub>Fe<sub>2</sub>Se<sub>2</sub>. Journal of the American Chemical Society, 2019, 141, 13849-13857
4128704	CIF	C6 H12 N O4 Re	R 3 m :R	6.1776; 6.1776; 6.1776 89.846; 89.846; 89.846	235.75	Harada, Jun; Kawamura, Yuto; Takahashi, Yukihiro; Uemura, Yohei; Hasegawa, Tatsuo; Taniguchi, Hiroki; Maruyama, Koji Plastic/Ferroelectric Crystals with Easily Switchable Polarization: Low-Voltage Operation, Unprecedentedly High Pyroelectric Performance, and Large Piezoelectric Effect in Polycrystalline Forms. Journal of the American Chemical Society, 2019, 141, 9349-9357
4110684	CIF	C2 H6 N4 O2	P 1 21/c 1	3.6608; 14.55; 5.0646 90; 119.006; 90	235.93	Shinbyoung Ahn; Fang Guo; Benson M. Kariuki; Kenneth D. M. Harris Abundant Polymorphism in a System with Multiple Hydrogen-Bonding Opportunities: Oxalyl Dihydrazide Journal of the American Chemical Society, 2006, 128, 8441-8452
4111088	CIF	C2 H4 O2 S Se	P 1 n 1	5.6201; 5.429; 7.928 90; 101.007; 90	237.45	Eric Block; Evgeny V. Dikarev; Richard S. Glass; Jin Jin; Bo Li; Xiaojie Li; Shao-Zhong Zhang Synthesis, Structure, and Chemistry of New, Mixed Group 14 and 16 Heterocycles: Nucleophile-Induced Ring Contraction of Mesocyclic Dications Journal of the American Chemical Society, 2006, 128, 14949-14961
4128073	CIF	C7 H14 Cl N O5	P m -3 m	6.1928; 6.1928; 6.1928 90; 90; 90	237.5	Yang, Chen-Kai; Chen, Wang-Nan; Ding, Yan-Ting; Wang, Jing; Rao, Yin; Liao, Wei-Qiang; Xie, Yongfa; Zou, Wennan; Xiong, Ren-Gen Directional Intermolecular Interactions for Precise Molecular Design of a High- T<sub>c</sub> Multiaxial Molecular Ferroelectric. Journal of the American Chemical Society, 2019, 141, 1781-1787
9014103	CIF	Na Nb O3	P 21 m a	5.571; 7.766; 5.513 90; 90; 90	238.517	Johnston, K. E.; Tang, C. C.; Parker, J. E.; Knight, K. S.; Lightfoot, P.; Ashbrook, S. E. The polar phase of NaNbO3: a combined study by powder diffraction, solid-state NMR and first-principles calculations Note: this is a polymorph of lueshite Journal of the American Chemical Society, 2010, 132, 8732-8746
4117957	CIF	Cs I3 Sn	P m -3 m	6.2057; 6.2057; 6.2057 90; 90; 90	238.99	In Chung; Jung-Hwan Song; Jino Im; John Androulakis; Christos D. Malliakas; Hao Li; Arthur J. Freeman; John T. Kenney; Mercouri G. Kanatzidis CsSnI3: Semiconductor or Metal? High Electrical Conductivity and Strong Near-Infrared Photoluminescence from a Single Material. High Hole Mobility and Phase-Transitions Journal of the American Chemical Society, 2012, 134, 8579-8587
4113926	CIF	Ba Fe2 Nd O5	P 21 m a	7.99949; 3.91587; 7.63343 90; 90; 90	239.117	Patrick M. Woodward; Emmanuelle Suard; Pavel Karen Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5 Journal of the American Chemical Society, 2003, 125, 8889-8899
4128703	CIF	C6 H12 N O4 Re	P m -3 m	6.2087; 6.2087; 6.2087 90; 90; 90	239.33	Harada, Jun; Kawamura, Yuto; Takahashi, Yukihiro; Uemura, Yohei; Hasegawa, Tatsuo; Taniguchi, Hiroki; Maruyama, Koji Plastic/Ferroelectric Crystals with Easily Switchable Polarization: Low-Voltage Operation, Unprecedentedly High Pyroelectric Performance, and Large Piezoelectric Effect in Polycrystalline Forms. Journal of the American Chemical Society, 2019, 141, 9349-9357
4113929	CIF	Ba Fe2 Nd O5	P 21 m a	8.00318; 3.92013; 7.64047 90; 90; 90	239.708	Patrick M. Woodward; Emmanuelle Suard; Pavel Karen Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5 Journal of the American Chemical Society, 2003, 125, 8889-8899
4110685	CIF	C2 H6 N4 O2	P 1 21/c 1	5.3642; 3.8412; 12.3191 90; 108.999; 90	240.01	Shinbyoung Ahn; Fang Guo; Benson M. Kariuki; Kenneth D. M. Harris Abundant Polymorphism in a System with Multiple Hydrogen-Bonding Opportunities: Oxalyl Dihydrazide Journal of the American Chemical Society, 2006, 128, 8441-8452
4111785	CIF	Ag1.33 Pb1.33 Sb1.33 Te4	P m -3 m	6.2173; 6.2173; 6.2173 90; 90; 90	240.33	Eric Quarez; Kuei-Fang Hsu; Robert Pcionek; N. Frangis; E. K. Polychroniadis; Mercouri G. Kanatzidis Nanostructuring, Compositional Fluctuations, and Atomic Ordering in the Thermoelectric Materials AgPbmSbTe2+m. The Myth of Solid Solutions Journal of the American Chemical Society, 2005, 127, 9177-9190
4128705	CIF	C6 H12 I N O4	P m -3 m	6.218; 6.218; 6.218 90; 90; 90	240.4	Harada, Jun; Kawamura, Yuto; Takahashi, Yukihiro; Uemura, Yohei; Hasegawa, Tatsuo; Taniguchi, Hiroki; Maruyama, Koji Plastic/Ferroelectric Crystals with Easily Switchable Polarization: Low-Voltage Operation, Unprecedentedly High Pyroelectric Performance, and Large Piezoelectric Effect in Polycrystalline Forms. Journal of the American Chemical Society, 2019, 141, 9349-9357
4125879	CIF	C H5.15 Br0.45 I2.55 N1.85 Pb	P m -3 m	6.2242; 6.2242; 6.2242 90; 90; 90	241.13	Xie, Li-Qiang; Chen, Liang; Nan, Zi-Ang; Lin, Hai-Xin; Wang, Tan; Zhan, Dong-Ping; Yan, Jia-Wei; Mao, Bing-Wei; Tian, Zhong-Qun Understanding the Cubic Phase Stabilization and Crystallization Kinetics in Mixed Cations and Halides Perovskite Single Crystals. Journal of the American Chemical Society, 2017, 139, 3320-3323
4128071	CIF	C7 H14 Cl N O4	P m -3 m	6.2261; 6.2261; 6.2261 90; 90; 90	241.35	Yang, Chen-Kai; Chen, Wang-Nan; Ding, Yan-Ting; Wang, Jing; Rao, Yin; Liao, Wei-Qiang; Xie, Yongfa; Zou, Wennan; Xiong, Ren-Gen Directional Intermolecular Interactions for Precise Molecular Design of a High- T<sub>c</sub> Multiaxial Molecular Ferroelectric. Journal of the American Chemical Society, 2019, 141, 1781-1787
1011077	CIF	Br2 Hg2	P 42/m n m	4.66; 4.66; 11.12 90; 90; 90	241.5	Havighurst, R J Parameters in crystal structure. The mercurouos halides Journal of the American Chemical Society, 1926, 48, 2113-2131
4116141	CIF	C4 H6 O4	P 1 21/c 1	5.4769; 8.7817; 5.028 90; 92.928; 90	241.51	Venkat R. Thalladi; Markus Nüsse; Roland Boese The Melting Point Alternation in α,ω-Alkanedicarboxylic Acids Journal of the American Chemical Society, 2000, 122, 9227-9236
4102744	CIF	C12 H6 F4	P -1	5.0929; 7.3053; 7.6069 108.797; 98.662; 108.823	243.14	A. Daniel Schofield; Ainara Nova; Jonathan D. Selby; Catherine D. Manley; Andrew D. Schwarz; Eric Clot; Philip Mountford M=Nα Cycloaddition and Nα-Nβ Insertion in the Reactions of Titanium Hydrazido Compounds with Alkynes: A Combined Experimental and Computational Study Journal of the American Chemical Society, 2010, 132, 10484-10497
4110682	CIF	C2 H6 N4 O2	P 1 21/c 1	3.762; 11.652; 5.619 90; 92.793; 90	246	Shinbyoung Ahn; Fang Guo; Benson M. Kariuki; Kenneth D. M. Harris Abundant Polymorphism in a System with Multiple Hydrogen-Bonding Opportunities: Oxalyl Dihydrazide Journal of the American Chemical Society, 2006, 128, 8441-8452
4128767	CIF	C I3 N2.857 Pb0.48 Sn0.521	P m -3 m	6.2983; 6.2983; 6.2983 90; 90; 90	249.845	Ke, Weijun; Spanopoulos, Ioannis; Tu, Qing; Hadar, Ido; Li, Xiaotong; Shekhawat, Gajendra S.; Dravid, Vinayak P.; Kanatzidis, Mercouri G. Ethylenediammonium-Based "Hollow" Pb/Sn Perovskites with Ideal Band Gap Yield Solar Cells with Higher Efficiency and Stability. Journal of the American Chemical Society, 2019, 141, 8627-8637
4124709	CIF	C2 Cd N2	P -4 3 m	6.301; 6.301; 6.301 90; 90; 90	250.166	Hoskins, B.F.; Robson, R. Design and construction of a class of scaffolding-like materials comprising infinite polymeric frameworks of 3Dlinked molecular rods. A reappraisal of the Zn (C N)2 & Cd (C N)2 structures & the synthesis & structure of the diamond-related framew Journal of the American Chemical Society, 1990, 112, 1546-1554
4106242	CIF	Cl2 Tc	I 4/m	8.557; 8.557; 3.417 90; 90; 90	250.2	Frederic Poineau; Christos D. Malliakas; Philippe F. Weck; Brian L. Scott; Erik V. Johnstone; Paul M. Forster; Eunja Kim; Mercouri G. Kanatzidis; Kenneth R. Czerwinski; Alfred P. Sattelberger Technetium Dichloride: A New Binary Halide Containing Metal-Metal Multiple Bonds Journal of the American Chemical Society, 2011, 133, 8814-8817
4116150	CIF	C4 H6 O4	P 1 21/c 1	5.5261; 8.8807; 5.1051 90; 91.49; 90	250.45	Venkat R. Thalladi; Markus Nüsse; Roland Boese The Melting Point Alternation in α,ω-Alkanedicarboxylic Acids Journal of the American Chemical Society, 2000, 122, 9227-9236
4127267	CIF	C H0 I3 N0.96 Pb0.524 Sn0.433	P m -3 m	6.3063; 6.3063; 6.3063 90; 90; 90	250.8	Ke, Weijun; Spanopoulos, Ioannis; Tu, Qing; Hadar, Ido; Li, Xiaotong; Shekhawat, Gajendra S.; Dravid, Vinayak P.; Kanatzidis, Mercouri G. Ethylenediammonium-Based "Hollow" Pb/Sn Perovskites with Ideal Band Gap Yield Solar Cells with Higher Efficiency and Stability. Journal of the American Chemical Society, 2019, 141, 8627-8637
4124676	CIF	H I O3	P 21 21 21	5.536; 5.869; 7.731 90; 90; 90	251.186	Rogers, M.T.; Helmholz, L. The crystal structure of iodic acid Journal of the American Chemical Society, 1941, 63, 278-284
4127266	CIF	C H0 I3 N2.503 Pb0.388 Sn0.412	P m -3 m	6.3115; 6.3115; 6.3115 90; 90; 90	251.419	Ke, Weijun; Spanopoulos, Ioannis; Tu, Qing; Hadar, Ido; Li, Xiaotong; Shekhawat, Gajendra S.; Dravid, Vinayak P.; Kanatzidis, Mercouri G. Ethylenediammonium-Based "Hollow" Pb/Sn Perovskites with Ideal Band Gap Yield Solar Cells with Higher Efficiency and Stability. Journal of the American Chemical Society, 2019, 141, 8627-8637
4128076	CIF	C7 H14 Cl N O5	P m -3 m	6.3172; 6.3172; 6.3172 90; 90; 90	252.1	Yang, Chen-Kai; Chen, Wang-Nan; Ding, Yan-Ting; Wang, Jing; Rao, Yin; Liao, Wei-Qiang; Xie, Yongfa; Zou, Wennan; Xiong, Ren-Gen Directional Intermolecular Interactions for Precise Molecular Design of a High- T<sub>c</sub> Multiaxial Molecular Ferroelectric. Journal of the American Chemical Society, 2019, 141, 1781-1787
4132055	CIF	C H0 I3 N Pb0.854	P m -3 m	6.3338; 6.3338; 6.3338 90; 90; 90	254.09	Spanopoulos, Ioannis; Ke, Weijun; Stoumpos, Constantinos C.; Schueller, Emily C.; Kontsevoi, Oleg Y.; Seshadri, Ram; Kanatzidis, Mercouri G. Unraveling the Chemical Nature of the 3D "Hollow" Hybrid Halide Perovskites. Journal of the American Chemical Society, 2018, 140, 5728-5742
4132057	CIF	C H6 I3 N Pb0.847	P 4 m m	6.3361; 6.3361; 6.329 90; 90; 90	254.09	Spanopoulos, Ioannis; Ke, Weijun; Stoumpos, Constantinos C.; Schueller, Emily C.; Kontsevoi, Oleg Y.; Seshadri, Ram; Kanatzidis, Mercouri G. Unraveling the Chemical Nature of the 3D "Hollow" Hybrid Halide Perovskites. Journal of the American Chemical Society, 2018, 140, 5728-5742
1010390	CIF	F2 H5 N	P m a n	8.426; 8.18; 3.69 90; 90; 90	254.3	Rogers, M T; Helmholz, L A Redetermination of the Parameters in Ammonium Bifluoride Journal of the American Chemical Society, 1940, 62, 1533-1536
4124658	CIF	Si2 Th3	P 4/m b m	7.835; 7.835; 4.154 90; 90; 90	255.003	Jacobson, E.L.; Freeman, R.D.; Tharp, A.G.; Searcy, A.W. Preparation, identification and chemical properties of the thorium silicides Journal of the American Chemical Society, 1956, 78, 4850-4852
4127775	CIF	H1.5 La Ni Si	I 41 m d	4.18488; 4.18488; 14.5659 90; 90; 90	255.096	Mizoguchi, Hiroshi; Park, Sang-Won; Kishida, Kazuhisa; Kitano, Masaaki; Kim, Junghwan; Sasase, Masato; Honda, Takashi; Ikeda, Kazutaka; Otomo, Toshiya; Hosono, Hideo Zeolitic Intermetallics: LnNiSi (Ln = La-Nd). Journal of the American Chemical Society, 2019, 141, 3376-3379
4132053	CIF	C H6 I3 N Pb0.815	P 4 m m	6.343; 6.343; 6.34 90; 90; 90	255.1	Spanopoulos, Ioannis; Ke, Weijun; Stoumpos, Constantinos C.; Schueller, Emily C.; Kontsevoi, Oleg Y.; Seshadri, Ram; Kanatzidis, Mercouri G. Unraveling the Chemical Nature of the 3D "Hollow" Hybrid Halide Perovskites. Journal of the American Chemical Society, 2018, 140, 5728-5742
4132054	CIF	C H0 I3 N Pb0.818	P m -3 m	6.342; 6.342; 6.342 90; 90; 90	255.1	Spanopoulos, Ioannis; Ke, Weijun; Stoumpos, Constantinos C.; Schueller, Emily C.; Kontsevoi, Oleg Y.; Seshadri, Ram; Kanatzidis, Mercouri G. Unraveling the Chemical Nature of the 3D "Hollow" Hybrid Halide Perovskites. Journal of the American Chemical Society, 2018, 140, 5728-5742
4123966	CIF	La O3 Pd	P b n m	5.5898; 5.8502; 7.8665 90; 90; 90	257.246	Kim, S.-J.; Lemaux, S.; Demazeau, G.; Choy, J.-H.; Kim, J.-Y. La Pd O3 : the first Pd(III) oxide with the perovskite structure Journal of the American Chemical Society, 2001, 123, 10413-10414
4132056	CIF	C H0 I3 N2 Pb0.946	P m -3 m	6.3663; 6.3663; 6.3663 90; 90; 90	258.02	Spanopoulos, Ioannis; Ke, Weijun; Stoumpos, Constantinos C.; Schueller, Emily C.; Kontsevoi, Oleg Y.; Seshadri, Ram; Kanatzidis, Mercouri G. Unraveling the Chemical Nature of the 3D "Hollow" Hybrid Halide Perovskites. Journal of the American Chemical Society, 2018, 140, 5728-5742
4124484	CIF	Lu8 Te	P -6 2 m	9; 9; 3.687 90; 90; 120	258.636	Chen Ling; Corbett, J.D. Lu8 Te and Lu7 Te. Novel substitutional derivatives of lutetium metal Journal of the American Chemical Society, 2003, 125, 7794-7795
1010090	CIF	C K N O	I 4/m c m	6.07; 6.07; 7.03 90; 90; 90	259	Hendricks, S B; Pauling, L The Crystal Structures of Sodium and Potassium Trinitrides and Potassium Cyanate and the Nature of the Trinitride Group Journal of the American Chemical Society, 1925, 47, 2904-2920
4124005	CIF	H2 Li N	I -4	5.04309; 5.04309; 10.2262 90; 90; 90	260.08	David, W.I.F.; Jones, M.O.; Gregory, D.H.; Jewell, C.M.; Edwards, P.P.; Johnson, S.R.; Walton, A. A mechanism for non-stoichiometry in the lithium amide/lithium imide hydrogen storage reaction Journal of the American Chemical Society, 2007, 129, 1594-1601
4124690	CIF	O3 Xe	P 21 21 21	6.163; 8.115; 5.234 90; 90; 90	261.767	Templeton, D.H.; Zalkin, A.; Forrester, J.D.; Williamson, S.W. Crystal and Molecular Structure of Xenon Trioxide Journal of the American Chemical Society, 1963, 85, 817-817
1010089	CIF	K N3	I 4/m c m	6.094; 6.094; 7.056 90; 90; 90	262	Hendricks, S B; Pauling, L The Crystal Structures of Sodium and Potassium Trinitrides and Potassium Cyanate and the Nature of the Trinitride Group Journal of the American Chemical Society, 1925, 47, 2904-2920
1010391	CIF	K N3	I 4/m c m	6.094; 6.094; 7.056 90; 90; 90	262	Frevel, L K The Configuration of the Azide Ion Journal of the American Chemical Society, 1936, 58, 779-782
4123964	CIF	Cu0.25 Te3 U	P 1 21/m 1	6.0838; 4.214; 10.361 90; 98.83; 90	262.478	Patschke, R.; Breshears, J.D.; Kannewurf, C.R.; Brazis, P.; Billinge, S.J.L.; Kanatzidis, M.G. Cux U Te3 : stabilization of U Te3 in the Zr Se3 structure type via copper insertion. the artifact of Te - Te chains and evidence for distortions due to long range modulations Journal of the American Chemical Society, 2001, 123, 4755-4762
1010097	CIF	Mn Se2	P a -3	6.417; 6.417; 6.417 90; 90; 90	264.2	Elliott, N The Crystal Structure of Manganese Diselenide and Manganese Ditelluride Journal of the American Chemical Society, 1937, 59, 1958-1962
4111787	CIF	Ag0.5 Pb3 Sb0.5 Te4	P m -3 m	6.4173; 6.4173; 6.4173 90; 90; 90	264.28	Eric Quarez; Kuei-Fang Hsu; Robert Pcionek; N. Frangis; E. K. Polychroniadis; Mercouri G. Kanatzidis Nanostructuring, Compositional Fluctuations, and Atomic Ordering in the Thermoelectric Materials AgPbmSbTe2+m. The Myth of Solid Solutions Journal of the American Chemical Society, 2005, 127, 9177-9190
4103805	CIF	C H4 N8	P 1 21 1	3.9103; 6.914; 9.9127 90; 99.177; 90	264.57	Klapötke, Thomas M.; Stierstorfer, Jörg The CN~7~^-^ anion Journal of the American Chemical Society, 2009, 131, 1122-1134
4118236	CIF	Ba0.8 Fe O2 Sr0.2	P 4/m m m	8.30167; 8.30167; 3.84632 90; 90; 90	265.08	Takafumi Yamamoto; Yoji Kobayashi; Naoaki Hayashi; Cédric Tassel; Takashi Saito; Shoji Yamanaka; Mikio Takano; Kenji Ohoyama; Yuichi Shimakawa; Kazuyoshi Yoshimura; Hiroshi Kageyama (Sr1-xBax)FeO2 (0.4 <=x<= 1): A New Oxygen-Deficient Perovskite Structure Journal of the American Chemical Society, 2012, 134, 11444-11454
4111789	CIF	Ag0.38 Pb3.23 Sb0.38 Te4	P m -3 m	6.428; 6.428; 6.428 90; 90; 90	265.6	Eric Quarez; Kuei-Fang Hsu; Robert Pcionek; N. Frangis; E. K. Polychroniadis; Mercouri G. Kanatzidis Nanostructuring, Compositional Fluctuations, and Atomic Ordering in the Thermoelectric Materials AgPbmSbTe2+m. The Myth of Solid Solutions Journal of the American Chemical Society, 2005, 127, 9177-9190
4125845	CIF	C F K Mg O3	P -6 2 m	8.8437; 8.8437; 3.9254 90; 90; 120	265.878	Tran, T. Thao; Young, Joshua; Rondinelli, James M.; Halasyamani, P. Shiv Mixed-Metal Carbonate Fluorides as Deep-Ultraviolet Nonlinear Optical Materials. Journal of the American Chemical Society, 2017, 139, 1285-1295
4104100	CIF	Eu K Na O5 Ta	P 4/n m m :2	5.6878; 5.6878; 8.2258 90; 90; 90	266.113	Irina P. Roof; Mark D. Smith; Sangmoon Park; Hans-Conrad zur Loye EuKNaTaO5: Crystal Growth, Structure and Photoluminescence Property Journal of the American Chemical Society, 2009, 131, 4202-4203
4110715	CIF HKL	Li0.46 Mn O2	P n m a	8.8336; 2.83387; 10.6535 90; 90; 90	266.69	Kazunari Yamaura; Qingzhen Huang; Lianqi Zhang; Kazunori Takada; Yuji Baba; Takuro Nagai; Yoshio Matsui; Kosuke Kosuda; Eiji Takayama-Muromachi Spinel-to-CaFe2O4-Type Structural Transformation in LiMn2O4 under High Pressure Journal of the American Chemical Society, 2006, 128, 9448-9456
4116821	CIF	C6 H4 F2	P 1 21/c 1	5.809; 6.53; 7.19 90; 101.89; 90	266.89	Venkat R. Thalladi; Hans-Christoph Weiss; Dieter Bläser; Roland Boese; Ashwini Nangia; Gautam R. Desiraju C-H...F Interactions in the Crystal Structures of Some Fluorobenzenes Journal of the American Chemical Society, 1998, 120, 8702-8710
4101402	CIF	Pb3.82 Sb0.12 Te4	P m -3 m	6.44; 6.44; 6.44 90; 90; 90	267.09	Poudeu, Pierre F P; D'Angelo, Jonathan; Kong, Huijun; Downey, Adam; Short, Jarrod L; Pcionek, Robert; Hogan, Timothy P; Uher, Ctirad; Kanatzidis, Mercouri G Nanostructures versus solid solutions: low lattice thermal conductivity and enhanced thermoelectric figure of merit in Pb9.6Sb0.2Te10-xSex bulk materials. Journal of the American Chemical Society, 2006, 128, 14347-14355
4111791	CIF	Ag0.25 Pb3.5 Sb0.25 Te4	P m -3 m	6.4404; 6.4404; 6.4404 90; 90; 90	267.14	Eric Quarez; Kuei-Fang Hsu; Robert Pcionek; N. Frangis; E. K. Polychroniadis; Mercouri G. Kanatzidis Nanostructuring, Compositional Fluctuations, and Atomic Ordering in the Thermoelectric Materials AgPbmSbTe2+m. The Myth of Solid Solutions Journal of the American Chemical Society, 2005, 127, 9177-9190
4124648	CIF	Rh Te2	P a -3	6.441; 6.441; 6.441 90; 90; 90	267.214	Geller, S. The Crystal Structures of Rh Te and Rh Te2 Journal of the American Chemical Society, 1955, 77, 2641-2644
4121045	CIF	C4 H12 Mn N10	P m -3 m	6.4505; 6.4505; 6.4505 90; 90; 90	268.4	Xin-Hua Zhao; Xing-Cai Huang; Shao-Liang Zhang; Dong Shao; Hai-Yan Wei; Xin-Yi Wang Cation-Dependent Magnetic Ordering and Room-Temperature Bistability in Azido-Bridged Perovskite-Type Compounds Journal of the American Chemical Society, 2013, 135, 16006-16009
4114282	CIF	Cl Fe N3 O3	P 63 m c	7.1701; 7.1701; 6.0403 90; 90; 120	268.93	Trevor W. Hayton; W. Stephen McNeil; Brian O. Patrick; Peter Legzdins Toward Binary Nitrosyls: Distinctly Bent Fe-N-O Linkages in Base-Stabilized Fe(NO)3+ Complexes Journal of the American Chemical Society, 2003, 125, 12935-12944
4123181	CIF	C2 H12 B2 N2	P 1 21/n 1	4.5761; 6.8112; 8.7189 90; 91.261; 90	271.69	Chen, Gang; Zakharov, Lev N.; Bowden, Mark E.; Karkamkar, Abhijeet J.; Whittemore, Sean M.; Garner, 3rd, Edward B; Mikulas, Tanya C.; Dixon, David A.; Autrey, Tom; Liu, Shih-Yuan Bis-BN Cyclohexane: A Remarkably Kinetically Stable Chemical Hydrogen Storage Material. Journal of the American Chemical Society, 2015, 137, 134-137
4117094	CIF	C H3 F O2	P n m a	6.551; 5.651; 7.347 90; 90; 90	272	Dirk Wiechert; Dietrich Mootz; Thomas Dahlems The Formic Acid 1D Array with H Bonds All Reversed: Structure of a Cocrystal with Hydrogen Fluoride1,2 Journal of the American Chemical Society, 1997, 119, 12665-12666
4134320	CIF	Ba0.5 F2 H O Te0.5	P m n 21	7.5013; 8.6517; 4.2142 90; 90; 90	273.5	Zhou, Jinjie; Wu, Hongping; Yu, Hongwei; Jiang, Shutong; Hu, Zhanggui; Wang, Jiyang; Wu, Yicheng; Halasyamani, P. Shiv BaF<sub>2</sub>TeF<sub>2</sub>(OH)<sub>2</sub>: A UV Nonlinear Optical Fluorotellurite Material Designed by Band-Gap Engineering. Journal of the American Chemical Society, 2020
4103493	CIF	C4 H6 Cl4 O4 Tc2	P -1	6.0303; 6.5098; 8.3072 112.082; 96.667; 108.792	275.42	Frederic Poineau; Erik V. Johnstone; Philippe F. Weck; Eunja Kim; Paul M. Forster; Brian L. Scott; Alfred P. Sattelberger; Kenneth R. Czerwinski Synthesis and Structure of Technetium Trichloride Journal of the American Chemical Society, 2010, 132, 15864-15865
4107278	CIF HKL	C6 Pb3 S6	P 6/m m m	8.964447; 8.964447; 3.957573 90; 90; 120	275.427	Dayna L. Turner; Thomas P. Vaid; Peter W. Stephens; Kevin H. Stone; Antonio G. DiPasquale; Arnold L. Rheingold Semiconducting Lead-Sulfur-Organic Network Solids Journal of the American Chemical Society, 2008, 130, 14-15
4118396	CIF	Eu1.6 Ge2 Pb Sr0.4	C m m m	3.989; 15.243; 4.5365 90; 90; 90	275.84	Nian-Tzu Suen; James Hooper; Eva Zurek; Svilen Bobev On the Nature of Ge-Pb Bonding in the Solid State. Synthesis, Structural Characterization, and Electronic Structures of Two Unprecedented Germanide-Plumbides Journal of the American Chemical Society, 2012, 134, 12708-12716
4120041	CIF	Ag F4 Li O4 V2	P 1 2/c 1	9.9951; 5.6771; 4.868 90; 90.596; 90	276.211	Martin D. Donakowski; Arno Görne; John T. Vaughey; Kenneth R. Poeppelmeier AgNa(VO2F2)2: A Trioxovanadium Fluoride with Unconventional Electrochemical Properties Journal of the American Chemical Society, 2013, 135, 9898-9906
4110687	CIF	Cu2.96 Mn2 O4 S4 Sr4	I 4/m m m	4.0139; 4.0139; 17.1663 90; 90; 90	276.57	Zoltán A. Gál; Oliver J. Rutt; Catherine F. Smura; Timothy P. Overton; Nicolas Barrier; Simon J. Clarke; Joke Hadermann Structural Chemistry and Metamagnetism of an Homologous Series of Layered Manganese Oxysulfides Journal of the American Chemical Society, 2006, 128, 8530-8540
4104920	CIF	C Al O Sc	R -3 m :H	3.2599; 3.2599; 30.116 90; 90; 120	277.16	Melanie Schroeder; Harald Hillebrecht Synthesis, Structure, Bonding, and Properties of the Oxide Carbide ScAlOC, a New Type of Compound Journal of the American Chemical Society, 2009, 131, 12172-12179
4124275	CIF	C F Mg O3 Rb	P -6 2 m	9.016; 9.016; 3.9403 90; 90; 120	277.388	Tran, T. Thao; He, Jiangang; Rondinelli, James M.; Halasyamani, P. Shiv RbMgCO3F: A New Beryllium-Free Deep-Ultraviolet Nonlinear Optical Material. Journal of the American Chemical Society, 2015, 150814134038006
4116823	CIF	C6 H2 F4	P 1 21/c 1	4.4719; 10.285; 6.342 90; 107.97; 90	277.46	Venkat R. Thalladi; Hans-Christoph Weiss; Dieter Bläser; Roland Boese; Ashwini Nangia; Gautam R. Desiraju C-H...F Interactions in the Crystal Structures of Some Fluorobenzenes Journal of the American Chemical Society, 1998, 120, 8702-8710
1011130	CIF	Cl H4 N	F m -3 m	6.533; 6.533; 6.533 90; 90; 90	278.8	Bartlett, G; Langmuir, I The crystal structure of the ammonium halides above and below the transition temperature Journal of the American Chemical Society, 1921, 43, 84-91
4106645	CIF	C4 H12 B N	P -1	5.3364; 5.5873; 9.8555 81.328; 85.847; 74.013	279.11	Wei Luo; Lev N. Zakharov; Shih-Yuan Liu 1,2-BN Cyclohexane: Synthesis, Structure, Dynamics, and Reactivity Journal of the American Chemical Society, 2011, 133, 13006-13009
4105698	CIF HKL	Co Cu1.89 O2 S2 Sr2	I 4/m m m	3.983536; 3.983536; 17.64582 90; 90; 90	280.014	Catherine F. Smura; Dinah R. Parker; Mohamed Zbiri; Mark R. Johnson; Zoltán A. Gál; Simon J. Clarke High-Spin Cobalt(II) Ions in Square Planar Coordination: Structures and Magnetism of the Oxysulfides Sr2CoO2Cu2S2 and Ba2CoO2Cu2S2 and Their Solid Solution Journal of the American Chemical Society, 2011, 133, 2691-2705
1011078	CIF	Hg2 I2	P 42/m n m	4.92; 4.92; 11.61 90; 90; 90	281	Havighurst, R J Parameters in crystal structure. The mercurous halides Journal of the American Chemical Society, 1926, 48, 2113-2125
1011075	CIF	Hg2 I2	I -4 m 2	4.92; 4.92; 11.64 90; 90; 90	281.8	Huggins, M L; Magill, P L The crystal stuctures of mercuric and mercurous iodides Journal of the American Chemical Society, 1927, 49, 2357-2367
4124843	CIF	H14 N6 O8 Pt2	P -1	6.763; 7.89; 7.256 92.3; 133.1; 91	281.942	Faggiani, R.; Lippert, B.; Rosenberg, B.; Lock, C. J. L. Hydroxo-Bridged Platinum(II) Complexes. I. Di-mue-hydroxo-bis(diammineplatinum(II)) Nitrate, ((N H3)2 Pt (O H)2 Pt (N H3)2) (N O3)2. Crystalline Structure and Vibrational Spectra Journal of the American Chemical Society, 1977, 99, 777-780
4105699	CIF HKL	Co Cu1.98 O2 S2 Sr2	I 4/m m m	3.99129; 3.99129; 17.71555 90; 90; 90	282.216	Catherine F. Smura; Dinah R. Parker; Mohamed Zbiri; Mark R. Johnson; Zoltán A. Gál; Simon J. Clarke High-Spin Cobalt(II) Ions in Square Planar Coordination: Structures and Magnetism of the Oxysulfides Sr2CoO2Cu2S2 and Ba2CoO2Cu2S2 and Their Solid Solution Journal of the American Chemical Society, 2011, 133, 2691-2705
1010377	CIF	Cl Na O3	P 21 3	6.56; 6.56; 6.56 90; 90; 90	282.3	Dickinson, R G; Goodhue, E A The Crystal Structures of Sodium Chlorate and Sodium Bromate Journal of the American Chemical Society, 1921, 43, 2045-2055
4113699	CIF	C12 H14 O4	P -1	5.9286; 6.6599; 7.7447 104.439; 94.001; 104.544	283.77	F. Albert Cotton; James P. Donahue; Carlos A. Murillo Polyunsaturated Dicarboxylate Tethers Connecting Dimolybdenum Redox and Chromophoric Centers: Syntheses, Structures, and Electrochemistry Journal of the American Chemical Society, 2003, 125, 5436-5450
4115564	CIF	C3 H5 Au Cl N	P 1 21 1	4.4742; 6.3259; 10.0957 90; 96.167; 90	284.09	Robert E. Bachman; Michael S. Fioritto; Susan K. Fetics; T. Matthew Cocker The Structural and Functional Equivalence of Aurophilic and Hydrogen Bonding: Evidence for the First Examples of Rotator Phases Induced by Aurophilic Bonding Journal of the American Chemical Society, 2001, 123, 5376-5377
4135605	CIF	C H4 N6 O3	P -1	6.6353; 6.8575; 7.0924 67.848; 72.382; 80.022	284.24	Benz, Maximilian; Klapötke, Thomas M; Krumm, Burkhard; Lommel, Marcus; Stierstorfer, Jörg Nitrocarbamoyl Azide O<sub>2</sub>NN(H)C(O)N<sub>3</sub>: A Stable but Highly Energetic Member of the Carbonyl Azide Family. Journal of the American Chemical Society, 2021, 143, 1323-1327
4120574	CIF	C10 H10 Cl2 N2 Pt	P -1	5.4655; 6.9612; 7.6303 79.842; 84.579; 89.123	284.48	Johnstone, Timothy C.; Lippard, Stephen J. The chiral potential of phenanthriplatin and its influence on Guanine binding. Journal of the American Chemical Society, 2014, 136, 2126-2134
4113071	CIF	Li0.6 Mg0.03 Mn0.44 Ni0.03 O	I 41/a m d :2	5.7375; 5.7375; 8.6575 90; 90; 90	285	Marnix Wagemaker; Frans G. B. Ooms; Erik M. Kelder; Joop Schoonman; Fokko M. Mulder Extensive Migration of Ni and Mn by Lithiation of Ordered LiMg0.1Ni0.4Mn1.5O4 Spinel Journal of the American Chemical Society, 2004, 126, 13526-13533
4110083	CIF	C4 H12 B10 O4	P -1	6.6388; 7.1089; 7.1799 78.937; 74.844; 62.838	289.96	Omar K. Farha; Alexander M. Spokoyny; Karen L. Mulfort; M. Frederick Hawthorne; Chad A. Mirkin; Joseph T. Hupp Synthesis and Hydrogen Sorption Properties of Carborane Based Metal-Organic Framework Materials Journal of the American Chemical Society, 2007, 129, 12680-12681
4120035	CIF	C4 H10 N12 O6	P -1	3.7353; 8.0154; 10.311 70.73; 89.21; 85.998	290.69	Alexander A. Dippold; Thomas M. Klapötke A Study of Dinitro-bis-1,2,4-triazole-1,1'-diol and Derivatives: Design of High-Performance Insensitive Energetic Materials by the Introduction of N-Oxides Journal of the American Chemical Society, 2013, 135, 9931-9938
4124106	CIF	Cr F3 K	I 1 1 2/m	5.82642; 5.83517; 8.57547 90; 90; 93.686	290.947	Margadonna, S.; Karotsis, G. Cooperative Jahn-Teller distortion, phase transitions, and weak ferromagnetism in the K Cr F3 perovskite Journal of the American Chemical Society, 2006, 128, 16435-16437
4131505	CIF	C6 H14 Cl3 N2 Rb	P m -3 m	6.635; 6.635; 6.635 90; 90; 90	292.1	Zhang, Wan-Ying; Tang, Yuan-Yuan; Li, Peng-Fei; Shi, Ping-Ping; Liao, Wei-Qiang; Fu, Da-Wei; Ye, Heng-Yun; Zhang, Yi; Xiong, Ren-Gen Precise Molecular Design of High-T<sub>c</sub> 3D Organic-Inorganic Perovskite Ferroelectric: [MeHdabco]RbI<sub>3</sub> (MeHdabco = N-Methyl-1,4-diazoniabicyclo[2.2.2]octane). Journal of the American Chemical Society, 2017, 139, 10897-10902
4107934	CIF	F2 Fe2 O S2 Sr2	I 4/m m m	4.04; 4.04; 17.998 90; 90; 90	293.76	Houria Kabbour; Etienne Janod; Benoît Corraze; Michel Danot; Changhoon Lee; Myung-Hwan Whangbo; Laurent Cario Structure and Magnetic Properties of Oxychalcogenides A~2~F~2~Fe~2~OQ~2 (A = Sr, Ba; Q = S, Se) with Fe2O Square Planar Layers Representing an Antiferromagnetic Checkerboard Spin Lattice Journal of the American Chemical Society, 2008, 130, 8261-8270
4124085	CIF	C6 Ag3 Fe N6	P -3 1 m	6.7172; 6.7172; 7.5196 90; 90; 120	293.834	Goodwin, A.L.; Keen, D.A.; Dove, M.T.; Tucker, M.G.; Peters, L.; Evans, J.S.O. Argentophilicity-dependent colossal thermal expansion in extended Prussian blue analogues Journal of the American Chemical Society, 2008, 130, 9660-9661
4124105	CIF	Cr F3 K	I 4/m c m	6.0523; 6.0523; 8.02196 90; 90; 90	293.847	Margadonna, S.; Karotsis, G. Cooperative Jahn-Teller distortion, phase transitions, and weak ferromagnetism in the K Cr F3 perovskite Journal of the American Chemical Society, 2006, 128, 16435-16437
4124640	CIF	F6 H2 N3 Sb	P m c 21	5.794; 5.113; 9.919 90; 90; 90	293.848	Christe, K.O.; Wilson, W.W.; Dixon, D.A.; Lu, R.; Khan, S.I.; Bau, R.; Metzenthin, T. The aminodiazonium cation, H2 N3+ Journal of the American Chemical Society, 1993, 115, 1836-1843
4113072	CIF	Li0.45 Mg0.03 Mn0.34 Ni0.14 O	I 41/a m d :2	5.7175; 5.7175; 8.9936 90; 90; 90	294	Marnix Wagemaker; Frans G. B. Ooms; Erik M. Kelder; Joop Schoonman; Fokko M. Mulder Extensive Migration of Ni and Mn by Lithiation of Ordered LiMg0.1Ni0.4Mn1.5O4 Spinel Journal of the American Chemical Society, 2004, 126, 13526-13533
4117069	CIF	C6 H10 Cu N8 O6	P -1	5.031; 6.989; 9.12 90.04; 98.01; 110.84	296.33	Falvello, Larry R.; Pascual, Isabel; Tomás, Milagros; Urriolabeitia, Esteban P. The Cyanurate Ribbon in Structural Coordination Chemistry: An Aggregate Structure That Persists across Different Coordination Environments and Structural Types Journal of the American Chemical Society, 1997, 119, 11894-11902
4125730	CIF	Fe Ga O3	R 3 c :H	5.01871; 5.01871; 13.5879 90; 90; 120	296.392	Niu, Hongjun; Pitcher, Michael J.; Corkett, Alex J.; Ling, Sanliang; Mandal, Pranab; Zanella, Marco; Dawson, Karl; Stamenov, Plamen; Batuk, Dmitry; Abakumov, Artem M.; Bull, Craig L.; Smith, Ronald I.; Murray, Claire A.; Day, Sarah J.; Slater, Ben; Cora, Furio; Claridge, John B.; Rosseinsky, Matthew J. Room Temperature Magnetically Ordered Polar Corundum GaFeO3 Displaying Magnetoelectric Coupling. Journal of the American Chemical Society, 2017, 139, 1520-1531
4121752	CIF	C6 H4 Cl N3	P -1	6.3756; 7.0803; 7.9919 63.815; 70.832; 70.159	297.63	Rodriguez, Rodrigo A.; Pan, Chung-Mao; Yabe, Yuki; Kawamata, Yu; Eastgate, Martin D.; Baran, Phil S. Palau'chlor: A Practical and Reactive Chlorinating Reagent. Journal of the American Chemical Society, 2014, 136, 6908-6911
4113125	CIF	C12 H10 F4 Te	P -1	6.6539; 7.2989; 7.8195 60.502; 66.843; 69.29	297.77	Thomas M. Klapötke; Burkhard Krumm; Kurt Polborn; Ingo Schwab Organotellurium(VI) Azides and Halides Journal of the American Chemical Society, 2004, 126, 14166-14175
4124699	CIF HKL	Al2 Ca2 O7 Si	P -4 21 m	7.67231; 7.67231; 5.05923 90; 90; 90	297.81	Zhiguo Xia; C.-G. Ma; Maxim Molokeev; Quanlin Liu; Karl Rickert; Kenneth Poeppelmeier Chemical Unit Cosubstitution and Tuning of Photoluminescence in the Ca2(Al1-xMgx)(Al1-xSi1+x)O7:Eu2+ Phosphor Journal of the American Chemical Society, 2015, 137, 12494-12497
4118937	CIF	C Na3 Ni O7 P	P 1 21/m 1	8.82621; 6.586832; 5.127293 90; 89.2669; 90	298.06	Hailong Chen; Geoffroy Hautier; Gerbrand Ceder Synthesis, Computed Stability, and Crystal Structure of a New Family of Inorganic Compounds: Carbonophosphates Journal of the American Chemical Society, 2012, 134, 19619-19627
4120040	CIF	Ag F4 Na O4 V2	P 1 2/c 1	10.3826; 5.8079; 4.9429 90; 90.072; 90	298.06	Martin D. Donakowski; Arno Görne; John T. Vaughey; Kenneth R. Poeppelmeier AgNa(VO2F2)2: A Trioxovanadium Fluoride with Unconventional Electrochemical Properties Journal of the American Chemical Society, 2013, 135, 9898-9906
4121378	CIF	C2 H14 Cu F8 N2 O4 V2	P -1	6.6154; 6.8546; 7.4796 82.032; 67.561; 71.9979	298.06	Romain Gautier; Kengo Oka; Takumi Kihara; Nitesh Kumar; Athinarayanan Sundaresan; Masashi Tokunaga; Masaki Azuma; Kenneth R. Poeppelmeier Spin Frustration from cis-Edge or -Corner Sharing Metal-Centered Octahedra Journal of the American Chemical Society, 2013, 135, 19268-19274
4120248	CIF	Ag0.93 Ca0.91 La0.09 Sb	C m c 21	4.7028; 8.146; 7.7921 90; 90; 90	298.51	Jian Wang; Xiao-Cun Liu; Sheng-Qing Xia; Xu-Tang Tao Ca1-xRExAg1-ySb (RE = La, Ce, Pr, Nd, Sm; 0 <=x<=1; 0 <=y<=1): Interesting Structural Transformation and Enhanced High-Temperature Thermoelectric Performance Journal of the American Chemical Society, 2013, 135, 11840-11848
4100140	CIF	C10 H8 Cl2 F2 N2 Pt	P -1	6.9562; 7.0192; 7.6303 64.148; 63.131; 81.167	298.64	Journal of the American Chemical Society, 2005
4111962	CIF HKL	Cu0.73 La Mo0.25 O3 Zn0.03	P m m n :2	11.00658; 3.95831; 6.85542 90; 90; 90	298.67	Guobao Li; Liping You; Wutao Wei; Yue Lu; Jing Ju; Anders Wannberg; Håkan Rundlöf; Xiaodong Zou; Tao Yang; Shujian Tian; Fuhui Liao; Naoki Toyota; Jianhua Lin La4Cu3-xZnxMoO12: Zinc-Doped Cuprates with Kagomé Lattices Journal of the American Chemical Society, 2005, 127, 14094-14099
4124698	CIF HKL	Al3 Ca4 Mg0.5 O14 Si2.5	P -4 21 m	7.69191; 7.69191; 5.04831 90; 90; 90	298.69	Zhiguo Xia; C.-G. Ma; Maxim Molokeev; Quanlin Liu; Karl Rickert; Kenneth Poeppelmeier Chemical Unit Cosubstitution and Tuning of Photoluminescence in the Ca2(Al1-xMgx)(Al1-xSi1+x)O7:Eu2+ Phosphor Journal of the American Chemical Society, 2015, 137, 12494-12497
4110964	CIF HKL	Cl4 Cu Ga	P -4 2 c	5.4119; 5.4119; 10.2007 90; 90; 90	298.76	Michael D. Capracotta; Roger M. Sullivan; James D. Martin Sorptive Reconstruction of CuMCl4 (M = Al and Ga) upon Small-Molecule Binding and the Competitive Binding of CO and Ethylene Journal of the American Chemical Society, 2006, 128, 13463-13473
4123310	CIF	Au Nd Sb	P 63/m m c	4.58003; 4.58003; 16.47753 90; 90; 120	299.336	Seibel, Elizabeth M.; Schoop, Leslie M.; Xie, Weiwei; Gibson, Quinn D.; Webb, James B.; Fuccillo, Michael K.; Krizan, Jason W.; Cava, Robert J. Gold-Gold Bonding: The Key to Stabilizing the 19-Electron Ternary Phases LnAuSb (Ln = La-Nd and Sm). Journal of the American Chemical Society, 2015, 137, 1282-1289
4109972	CIF	C4 H5 F3 O3	P -1	5.8633; 5.9866; 9.609 94.583; 91.888; 116.698	299.47	Vadim A. Soloshonok; Hisanori Ueki; Manabu Yasumoto; Shekar Mekala; Jennifer S. Hirschi; Daniel A. Singleton Phenomenon of Optical Self-Purification of Chiral Non-Racemic Compounds Journal of the American Chemical Society, 2007, 129, 12112-12113
4118935	CIF	C Cu Na3 O7 P	P 1 21/m 1	9.0079; 6.43969; 5.16525 90; 88.942; 90	299.58	Hailong Chen; Geoffroy Hautier; Gerbrand Ceder Synthesis, Computed Stability, and Crystal Structure of a New Family of Inorganic Compounds: Carbonophosphates Journal of the American Chemical Society, 2012, 134, 19619-19627
4100942	CIF	C4 H12 Cu3 Mo2 N2 O10	P -1	5.6757; 5.7121; 9.447 95.284; 91.557; 100.248	299.82	Shores, M. P.; Bartlett, B. M.; Nocera, D. G. Spin-Frustrated Organic-Inorganic Hybrids of Lindgrenite Journal of the American Chemical Society, 2005, 127, 17986-17987
4104344	CIF	K1.9 Mn0.95 S6 Sn2.05	R -3 m :H	3.6969; 3.6969; 25.403 90; 90; 120	300.67	Manolis J. Manos; Mercouri G. Kanatzidis Highly Efficient and Rapid Cs+ Uptake by the Layered Metal Sulfide K2xMnxSn3-xS6 (KMS-1) Journal of the American Chemical Society, 2009, 131, 6599-6607
4126195	CIF	C14 H10 N2 O2 S2	P -1	3.8141; 5.585; 14.3443 95.385; 96.169; 94.844	301.07	Liu, Xuncheng; He, Bo; Anderson, Christopher L.; Kang, Jun; Chen, Teresa; Chen, Jinxiang; Feng, Shizhen; Zhang, Lianjie; Kolaczkowski, Matthew A.; Teat, Simon J.; Brady, Michael A.; Zhu, Chenhui; Wang, Lin-Wang; Chen, Junwu; Liu, Yi para-Azaquinodimethane: A Compact Quinodimethane Variant as an Ambient Stable Building Block for High-Performance Low Band Gap Polymers. Journal of the American Chemical Society, 2017, 139, 8355-8363
4124696	CIF HKL	Al2 Ca4 Mg O14 Si3	P -4 21 m	7.73707; 7.73707; 5.02948 90; 90; 90	301.08	Zhiguo Xia; C.-G. Ma; Maxim Molokeev; Quanlin Liu; Karl Rickert; Kenneth Poeppelmeier Chemical Unit Cosubstitution and Tuning of Photoluminescence in the Ca2(Al1-xMgx)(Al1-xSi1+x)O7:Eu2+ Phosphor Journal of the American Chemical Society, 2015, 137, 12494-12497
4118939	CIF	C Mg Na3 O7 P	P 1 21/m 1	8.82663; 6.61646; 5.15605 90; 89.6919; 90	301.114	Hailong Chen; Geoffroy Hautier; Gerbrand Ceder Synthesis, Computed Stability, and Crystal Structure of a New Family of Inorganic Compounds: Carbonophosphates Journal of the American Chemical Society, 2012, 134, 19619-19627
4103719	CIF	Co2 La2 O3 Se2	I 4/m m m	4.05171; 4.05171; 18.3438 90; 90; 90	301.138	Yayoi Fuwa; Takashi Endo; Makoto Wakeshima; Yukio Hinatsu; Kenji Ohoyama Orthogonal Spin Arrangement in Quasi-Two-Dimensional La2Co2O3Se2 Journal of the American Chemical Society, 2010, 132, 18020-18022
1010378	CIF	Br Na O3	P 21 3	6.71; 6.71; 6.71 90; 90; 90	302.1	Dickinson, R G; Goodhue, E A The Crystal Structures of Sodium Chlorate and Sodium Bromate Journal of the American Chemical Society, 1921, 43, 2045-2055
4105295	CIF	Cu3 P	P 63 c m	6.9986; 6.9986; 7.1357 90; 90; 120	302.68	Alfred J. Wooten; Donald J. Werder; Darrick J. Williams; Joanna L. Casson; Jennifer A. Hollingsworth Solution-Liquid-Solid Growth of Ternary Cu-In-Se Semiconductor Nanowires from Multiple- and Single-Source Precursors Journal of the American Chemical Society, 2009, 131, 16177-16188
4118936	CIF	C Co Na3 O7 P	P 1 21/m 1	8.89282; 6.61758; 5.1456 90; 89.4853; 90	302.801	Hailong Chen; Geoffroy Hautier; Gerbrand Ceder Synthesis, Computed Stability, and Crystal Structure of a New Family of Inorganic Compounds: Carbonophosphates Journal of the American Chemical Society, 2012, 134, 19619-19627
4103315	CIF	C6 H6 O4	P 1 21/m 1	6.492; 6.138; 7.61 90; 91.908; 90	303.07	James C. Griffith; Kevin M. Jones; Sylvain Picon; Michael J. Rawling; Benson M. Kariuki; Matthew Campbell; Nicholas C. O. Tomkinson Alkene Syn Dihydroxylation with Malonoyl Peroxides Journal of the American Chemical Society, 2010, 132, 14409-14411
4103720	CIF	Co2 La2 O3 Se2	I 4/m m m	4.06096; 4.06096; 18.3843 90; 90; 90	303.183	Yayoi Fuwa; Takashi Endo; Makoto Wakeshima; Yukio Hinatsu; Kenji Ohoyama Orthogonal Spin Arrangement in Quasi-Two-Dimensional La2Co2O3Se2 Journal of the American Chemical Society, 2010, 132, 18020-18022
4104345	CIF	Cs Mn0.95 S6 Sn2.05	R -3 m :H	3.6139; 3.6139; 26.867 90; 90; 120	303.88	Manolis J. Manos; Mercouri G. Kanatzidis Highly Efficient and Rapid Cs+ Uptake by the Layered Metal Sulfide K2xMnxSn3-xS6 (KMS-1) Journal of the American Chemical Society, 2009, 131, 6599-6607
4101345	CIF	La3 Ni2 O6	I 4/m m m	3.9686; 3.9686; 19.3154 90; 90; 90	304.21	Poltavets, Viktor V; Lokshin, Konstantin A; Dikmen, Sibel; Croft, Mark; Egami, Takeshi; Greenblatt, Martha La3Ni2O6: a new double T'-type nickelate with infinite Ni1+/2+O2 layers. Journal of the American Chemical Society, 2006, 128, 9050-9051
4104343	CIF	Mn0.95 Rb1.57 S6 Sn2.05	R -3 m :H	3.6827; 3.6827; 25.934 90; 90; 120	304.6	Manolis J. Manos; Mercouri G. Kanatzidis Highly Efficient and Rapid Cs+ Uptake by the Layered Metal Sulfide K2xMnxSn3-xS6 (KMS-1) Journal of the American Chemical Society, 2009, 131, 6599-6607
4124695	CIF HKL	Al Ca4 Mg1.5 O14 Si3.5	P -4 21 m	7.79644; 7.79644; 5.0119 90; 90; 90	304.65	Zhiguo Xia; C.-G. Ma; Maxim Molokeev; Quanlin Liu; Karl Rickert; Kenneth Poeppelmeier Chemical Unit Cosubstitution and Tuning of Photoluminescence in the Ca2(Al1-xMgx)(Al1-xSi1+x)O7:Eu2+ Phosphor Journal of the American Chemical Society, 2015, 137, 12494-12497
4102406	CIF	Co2 La2 O3 Se2	I 4/m m m	4.0697; 4.06965; 18.419 90; 90; 90	305.06	Cao Wang; Ming-qiu Tan; Chun-mu Feng; Zhi-feng Ma; Shuai Jiang; Zhu-an Xu; Guang-han Cao; Kazuyuki Matsubayashi; Yoshiya Uwatoko La2Co2Se2O3: A Quasi-Two-Dimensional Mott Insulator with Unusual Cobalt Spin State and Possible Orbital Ordering Journal of the American Chemical Society, 2010, 132, 7069-7073
4118940	CIF	C Fe Na3 O7 P	P 1 21/m 1	8.95419; 6.61129; 5.16023 90; 89.6001; 90	305.472	Hailong Chen; Geoffroy Hautier; Gerbrand Ceder Synthesis, Computed Stability, and Crystal Structure of a New Family of Inorganic Compounds: Carbonophosphates Journal of the American Chemical Society, 2012, 134, 19619-19627
4126720	CIF	In K S6 Sn2	R -3 m :H	3.6803; 3.6803; 26.1276 90; 90; 120	306.48	Xiao, Chengliang; Hassanzadeh Fard, Zohreh; Sarma, Debajit; Song, Tze-Bin; Xu, Chao; Kanatzidis, Mercouri G. Highly Efficient Separation of Trivalent Minor Actinides by a Layered Metal Sulfide (KInSn2S6) from Acidic Radioactive Waste. Journal of the American Chemical Society, 2017
4123311	CIF	Au Ce Sb	P 63/m m c	4.61403; 4.61403; 16.6348 90; 90; 120	306.697	Seibel, Elizabeth M.; Schoop, Leslie M.; Xie, Weiwei; Gibson, Quinn D.; Webb, James B.; Fuccillo, Michael K.; Krizan, Jason W.; Cava, Robert J. Gold-Gold Bonding: The Key to Stabilizing the 19-Electron Ternary Phases LnAuSb (Ln = La-Nd and Sm). Journal of the American Chemical Society, 2015, 137, 1282-1289
4116139	CIF	C2 H2 O4	P b c a	6.4928; 6.06; 7.803 90; 90; 90	307.02	Venkat R. Thalladi; Markus Nüsse; Roland Boese The Melting Point Alternation in α,ω-Alkanedicarboxylic Acids Journal of the American Chemical Society, 2000, 122, 9227-9236
4125021	CIF	O14 P2 Sr3 Te Zn3	P 3 2 1	8.2767; 8.2767; 5.1763 90; 90; 120	307.09	Yu, Hongwei; Young, Joshua; Wu, Hongping; Zhang, Weiguo; Rondinelli, James M.; Halasyamani, P. Shiv Electronic, Crystal Chemistry, and Nonlinear Optical Property Relationships in the Dugganite A3B3CD2O14 Family. Journal of the American Chemical Society, 2016, 138, 4984-4989
4124694	CIF HKL	Ca2 Mg O7 Si2	P -4 21 m	7.83456; 7.83456; 5.00875 90; 90; 90	307.439	Zhiguo Xia; C.-G. Ma; Maxim Molokeev; Quanlin Liu; Karl Rickert; Kenneth Poeppelmeier Chemical Unit Cosubstitution and Tuning of Photoluminescence in the Ca2(Al1-xMgx)(Al1-xSi1+x)O7:Eu2+ Phosphor Journal of the American Chemical Society, 2015, 137, 12494-12497
4107913	CIF	C8 H10 Cd O12	P -1	5.2003; 7.5427; 8.9943 66.624; 77.794; 74.287	309.57	Bo Zheng; Hao Dong; Junfeng Bai; Yizhi Li; Shuhua Li; Manfred Scheer Temperature Controlled Reversible Change of the Coordination Modes of the Highly Symmetrical Multitopic Ligand To Construct Coordination Assemblies: Experimental and Theoretical Studies Journal of the American Chemical Society, 2008, 130, 7778-7779
4107936	CIF	F2 Fe2 O S2 Sr2	I 4/m m m	4.09255; 4.09255; 18.5801 90; 90; 90	311.197	Houria Kabbour; Etienne Janod; Benoît Corraze; Michel Danot; Changhoon Lee; Myung-Hwan Whangbo; Laurent Cario Structure and Magnetic Properties of Oxychalcogenides A2F2Fe2OQ2 (A = Sr, Ba; Q = S, Se) with Fe2O Square Planar Layers Representing an Antiferromagnetic Checkerboard Spin Lattice Journal of the American Chemical Society, 2008, 130, 8261-8270
4118938	CIF	C Mn Na3 O7 P	P 1 21/m 1	8.98593; 6.73577; 5.15998 90; 90.1225; 90	312.318	Hailong Chen; Geoffroy Hautier; Gerbrand Ceder Synthesis, Computed Stability, and Crystal Structure of a New Family of Inorganic Compounds: Carbonophosphates Journal of the American Chemical Society, 2012, 134, 19619-19627
4127957	CIF	Bi2.72 K1.28 Mn1.28 S6	P 63/m m c	3.9521; 3.9521; 23.0937 90; 90; 120	312.38	Wang, Ruiqi; Chen, Haijie; Xiao, Yi; Hadar, Ido; Bu, Kejun; Zhang, Xian; Pan, Jie; Gu, Yuhao; Guo, Zhongnan; Huang, Fuqiang; Kanatzidis, Mercouri G. K<sub> <i>x</i> </sub>[Bi<sub>4-<i>x</i></sub>Mn<sub> <i>x</i> </sub>S<sub>6</sub>], Design of a Highly Selective Ion Exchange Material and Direct Gap 2D Semiconductor. Journal of the American Chemical Society, 2019, 141, 16903-16914
4116791	CIF	C2 H8 Cl N O Si	P -1	5.7284; 6.5347; 8.7954 101.236; 102.126; 95.056	312.85	Norbert W. Mitzel; Udo Losehand β-Donor Interactions of Exceptional Strength in N,N-Dimethylhydroxylaminochlorosilane, ClH2SiONMe2 Journal of the American Chemical Society, 1998, 120, 7320-7327
4105679	CIF	Ba4 Co2 Cu3.89 O4 S4	I 4/m m m	4.0711; 4.0711; 18.9094 90; 90; 90	313.402	Catherine F. Smura; Dinah R. Parker; Mohamed Zbiri; Mark R. Johnson; Zoltán A. Gál; Simon J. Clarke High-Spin Cobalt(II) Ions in Square Planar Coordination: Structures and Magnetism of the Oxysulfides Sr2CoO2Cu2S2 and Ba2CoO2Cu2S2 and Their Solid Solution Journal of the American Chemical Society, 2011, 133, 2691-2705
4123309	CIF	Au La Sb	P 63/m m c	4.63839; 4.63839; 16.83143 90; 90; 120	313.607	Seibel, Elizabeth M.; Schoop, Leslie M.; Xie, Weiwei; Gibson, Quinn D.; Webb, James B.; Fuccillo, Michael K.; Krizan, Jason W.; Cava, Robert J. Gold-Gold Bonding: The Key to Stabilizing the 19-Electron Ternary Phases LnAuSb (Ln = La-Nd and Sm). Journal of the American Chemical Society, 2015, 137, 1282-1289
1011132	CIF	H4 N2 O3	P b n m	7.06; 7.66; 5.8 90; 90; 90	313.7	Hendricks, S B; Posnjak, E; Kracek, F C Molecular rotation in the solid state. The variation of the crystal structure of ammonium nitrate with temperature Journal of the American Chemical Society, 1932, 54, 2766-2786
4116148	CIF	C2 H2 O4	P b c a	6.5594; 6.094; 7.8524 90; 90; 90	313.88	Venkat R. Thalladi; Markus Nüsse; Roland Boese The Melting Point Alternation in α,ω-Alkanedicarboxylic Acids Journal of the American Chemical Society, 2000, 122, 9227-9236
4131506	CIF	C6 H14 Br3 N2 Rb	P m -3 m	6.798; 6.798; 6.798 90; 90; 90	314.15	Zhang, Wan-Ying; Tang, Yuan-Yuan; Li, Peng-Fei; Shi, Ping-Ping; Liao, Wei-Qiang; Fu, Da-Wei; Ye, Heng-Yun; Zhang, Yi; Xiong, Ren-Gen Precise Molecular Design of High-T<sub>c</sub> 3D Organic-Inorganic Perovskite Ferroelectric: [MeHdabco]RbI<sub>3</sub> (MeHdabco = N-Methyl-1,4-diazoniabicyclo[2.2.2]octane). Journal of the American Chemical Society, 2017, 139, 10897-10902
4125853	CIF	C4 H9 Br3 N2 Rb	P m -3 m	6.7999; 6.7999; 6.7999 90; 90; 90	314.42	Pan, Qiang; Liu, Zhi-Bo; Tang, Yuan-Yuan; Li, Peng-Fei; Ma, Rong-Wei; Wei, Ru-Yuan; Zhang, Yi; You, Yu-Meng; Ye, Heng-Yun; Xiong, Ren-Gen A Three-Dimensional Molecular Perovskite Ferroelectric: (3-Ammoniopyrrolidinium)RbBr3. Journal of the American Chemical Society, 2017
4126950	CIF	C4 H12 Cl4 Fe N	P m -3 m	6.81; 6.81; 6.81 90; 90; 90	316	Harada, Jun; Yoneyama, Naho; Yokokura, Seiya; Takahashi, Yukihiro; Miura, Atsushi; Kitamura, Noboru; Inabe, Tamotsu Ferroelectricity and Piezoelectricity in Free-Standing Polycrystalline Films of Plastic Crystals. Journal of the American Chemical Society, 2017
4125023	CIF	O14 P2 Pb3 Te Zn3	P 3 2 1	8.3831; 8.3831; 5.193 90; 90; 120	316.05	Yu, Hongwei; Young, Joshua; Wu, Hongping; Zhang, Weiguo; Rondinelli, James M.; Halasyamani, P. Shiv Electronic, Crystal Chemistry, and Nonlinear Optical Property Relationships in the Dugganite A3B3CD2O14 Family. Journal of the American Chemical Society, 2016, 138, 4984-4989
4127958	CIF	Bi2.72 Mn1.28 S6 Zn0.64	P 63/m m c	3.94702; 3.94702; 23.4271 90; 90; 120	316.07	Wang, Ruiqi; Chen, Haijie; Xiao, Yi; Hadar, Ido; Bu, Kejun; Zhang, Xian; Pan, Jie; Gu, Yuhao; Guo, Zhongnan; Huang, Fuqiang; Kanatzidis, Mercouri G. K<sub> <i>x</i> </sub>[Bi<sub>4-<i>x</i></sub>Mn<sub> <i>x</i> </sub>S<sub>6</sub>], Design of a Highly Selective Ion Exchange Material and Direct Gap 2D Semiconductor. Journal of the American Chemical Society, 2019, 141, 16903-16914
4125025	CIF	O14 P2 Pb3 W Zn3	P 3 2 1	8.4151; 8.4151; 5.17 90; 90; 120	317.06	Yu, Hongwei; Young, Joshua; Wu, Hongping; Zhang, Weiguo; Rondinelli, James M.; Halasyamani, P. Shiv Electronic, Crystal Chemistry, and Nonlinear Optical Property Relationships in the Dugganite A3B3CD2O14 Family. Journal of the American Chemical Society, 2016, 138, 4984-4989
4106786	CIF HKL	D2 Ga Rb	P n m a	7.4536; 4.4838; 9.5466 90; 90; 90	319.05	Henrik Fahlquist; Dag Noréus; Samantha Callear; William I. F. David; Björn C. Hauback Two New Cluster Ions, Ga[GaH3]45- with a Neopentane Structure in Rb8Ga5H15 and [GaH2]nn- with a Polyethylene Structure in Rbn(GaH2)n, Represent a New Class of Compounds with Direct Ga-Ga Bonds Mimicking Common Hydrocarbons Journal of the American Chemical Society, 2011, 133, 14574-14577
4125024	CIF	Mg3 O14 P2 Pb3 Te	P 3 2 1	8.4072; 8.4072; 5.2158 90; 90; 120	319.27	Yu, Hongwei; Young, Joshua; Wu, Hongping; Zhang, Weiguo; Rondinelli, James M.; Halasyamani, P. Shiv Electronic, Crystal Chemistry, and Nonlinear Optical Property Relationships in the Dugganite A3B3CD2O14 Family. Journal of the American Chemical Society, 2016, 138, 4984-4989
4127956	CIF	Bi2.72 Mn1.28 Rb0.88 S6	P 63/m m c	3.95293; 3.95293; 23.5976 90; 90; 120	319.33	Wang, Ruiqi; Chen, Haijie; Xiao, Yi; Hadar, Ido; Bu, Kejun; Zhang, Xian; Pan, Jie; Gu, Yuhao; Guo, Zhongnan; Huang, Fuqiang; Kanatzidis, Mercouri G. K<sub> <i>x</i> </sub>[Bi<sub>4-<i>x</i></sub>Mn<sub> <i>x</i> </sub>S<sub>6</sub>], Design of a Highly Selective Ion Exchange Material and Direct Gap 2D Semiconductor. Journal of the American Chemical Society, 2019, 141, 16903-16914
4100141	CIF	C10 H8 Cl4 N2 Pt	P -1	5.5441; 7.1432; 8.6648 71.147; 79.634; 85.992	319.41	Journal of the American Chemical Society, 2005
4124125	CIF	Li6.5 O8 P1.5 Si0.5	P n m a	10.52587; 6.11525; 4.97031 90; 90; 90	319.931	Deng, Yue; Eames, Christopher; Chotard, Jean-Noël; Lalère, Fabien; Seznec, Vincent; Emge, Steffen; Pecher, Oliver; Grey, Clare P.; Masquelier, Christian; Islam, M. Saiful Structural and Mechanistic Insights into Fast Lithium-Ion Conduction in Li4SiO4-Li3PO4 Solid Electrolytes. Journal of the American Chemical Society, 2015, 137, 9136-9145
4120034	CIF	C4 H12 N10 O8	P -1	6.445; 6.668; 8.355 70.361; 84.081; 71.805	321.26	Alexander A. Dippold; Thomas M. Klapötke A Study of Dinitro-bis-1,2,4-triazole-1,1'-diol and Derivatives: Design of High-Performance Insensitive Energetic Materials by the Introduction of N-Oxides Journal of the American Chemical Society, 2013, 135, 9931-9938
4134625	CIF	Fe O6 Ta Zn2	R 3 c :H	5.17022; 5.17022; 13.93338 90; 90; 120	322.556	Han, Yifeng; Zeng, Yijie; Hendrickx, Mylène; Hadermann, Joke; Stephens, Peter W.; Zhu, Chuanhui; Grams, Christoph Paul; Hemberger, Joachim; Frank, Corey E.; Li, Shufang; Wu, MeiXia; Retuerto, Maria; Croft, Mark; Walker, David; Yao, Dao-Xin; Greenblatt, Martha; Li, Man-Rong Universal A-cation splitting in LiNbO3-type structure driven by intrapositional multivalent coupling. Journal of the American Chemical Society, 2020
4121995	CIF	Fe O6 Ta Zn2	R 3 c :H	5.17086; 5.17086; 13.9353 90; 90; 120	322.68	Li, Man-Rong; Stephens, Peter W.; Retuerto, Maria; Sarkar, Tapati; Grams, Christoph P.; Hemberger, Joachim; Croft, Mark C.; Walker, David; Greenblatt, Martha Designing Polar and Magnetic Oxides: Zn2FeTaO6 - in Search of Multiferroics. Journal of the American Chemical Society, 2014, 136, 8508-8511
4111839	CIF	C7 H9 N O	P 1 n 1	5.599; 7.971; 7.7 90; 110.02; 90	322.88	Archan Dey; Michael T. Kirchner; Venu R. Vangala; Gautam R. Desiraju; Raju Mondal; Judith A. K. Howard Crystal Structure Prediction of Aminols: Advantages of a Supramolecular Synthon Approach with Experimental Structures Journal of the American Chemical Society, 2005, 127, 10545-10559
4130071	CIF	C H6 Br N6	P 63/m	7.7196; 7.7196; 6.2784 90; 90; 120	324.02	Mitra, Shouvik; Kandambeth, Sharath; Biswal, Bishnu P.; Khayum M, Abdul; Choudhury, Chandan K.; Mehta, Mihir; Kaur, Gagandeep; Banerjee, Subhrashis; Prabhune, Asmita; Verma, Sandeep; Roy, Sudip; Kharul, Ulhas K.; Banerjee, Rahul Self-Exfoliated Guanidinium-Based Ionic Covalent Organic Nanosheets (iCONs). Journal of the American Chemical Society, 2016, 138, 2823-2828
4124126	CIF	Li7 O8 P Si	P n m a	10.58917; 6.1152; 5.00565 90; 90; 90	324.14	Deng, Yue; Eames, Christopher; Chotard, Jean-Noël; Lalère, Fabien; Seznec, Vincent; Emge, Steffen; Pecher, Oliver; Grey, Clare P.; Masquelier, Christian; Islam, M. Saiful Structural and Mechanistic Insights into Fast Lithium-Ion Conduction in Li4SiO4-Li3PO4 Solid Electrolytes. Journal of the American Chemical Society, 2015, 137, 9136-9145
4134624	CIF	Fe Nb O6 Zn2	R 3 c :H	5.1739; 5.1739; 13.9856 90; 90; 120	324.226	Han, Yifeng; Zeng, Yijie; Hendrickx, Mylène; Hadermann, Joke; Stephens, Peter W.; Zhu, Chuanhui; Grams, Christoph Paul; Hemberger, Joachim; Frank, Corey E.; Li, Shufang; Wu, MeiXia; Retuerto, Maria; Croft, Mark; Walker, David; Yao, Dao-Xin; Greenblatt, Martha; Li, Man-Rong Universal A-cation splitting in LiNbO3-type structure driven by intrapositional multivalent coupling. Journal of the American Chemical Society, 2020
4107935	CIF	Ba2 F2 Fe2 O S2	I 4/m m m	4.12377; 4.12377; 19.0885 90; 90; 90	324.609	Houria Kabbour; Etienne Janod; Benoît Corraze; Michel Danot; Changhoon Lee; Myung-Hwan Whangbo; Laurent Cario Structure and Magnetic Properties of Oxychalcogenides A2F2Fe2OQ2 (A = Sr, Ba; Q = S, Se) with Fe2O Square Planar Layers Representing an Antiferromagnetic Checkerboard Spin Lattice Journal of the American Chemical Society, 2008, 130, 8261-8270
4106836	CIF	Ca1.023 Ga3 Nd0.977 O7	P -4 21 m	7.8868; 7.8868; 5.2243 90; 90; 90	324.96	Fengxia Wei; Tom Baikie; Tao An; Martin Schreyer; Christian Kloc; T. J. White Five-Dimensional Incommensurate Structure of the Melilite Electrolyte [CaNd]2[Ga]2[Ga2O7]2 Journal of the American Chemical Society, 2011, 133, 15200-15211
4107200	CIF	C Ca F O3 Rb	P -6 2 m	9.1979; 9.1979; 4.4463 90; 90; 120	325.77	Guohong Zou; Ning Ye; Ling Huang; Xinsong Lin Alkaline-Alkaline Earth Fluoride Carbonate Crystals ABCO3F (A = K, Rb, Cs; B = Ca, Sr, Ba) as Nonlinear Optical Materials Journal of the American Chemical Society, 2011, 133, 20001-20007
4122825	CIF	Fe O3 Sc	R 3 c :H	5.1968; 5.1968; 13.9363 90; 90; 120	325.95	Kawamoto, Takahiro; Fujita, Koji; Yamada, Ikuya; Matoba, Tomohiko; Kim, Sung Joo; Gao, Peng; Pan, Xiaoqing; Findlay, Scott D.; Tassel, Cédric; Kageyama, Hiroshi; Studer, Andrew J.; Hester, James; Irifune, Tetsuo; Akamatsu, Hirofumi; Tanaka, Katsuhisa Room-Temperature Polar Ferromagnet ScFeO3 Transformed from a High-Pressure Orthorhombic Perovskite Phase. Journal of the American Chemical Society, 2014, 136, 15291-15299
4127955	CIF	Bi2.72 Cs1.03 Mn1.28 S6	P 63/m m c	3.9548; 3.9548; 24.0993 90; 90; 120	326.43	Wang, Ruiqi; Chen, Haijie; Xiao, Yi; Hadar, Ido; Bu, Kejun; Zhang, Xian; Pan, Jie; Gu, Yuhao; Guo, Zhongnan; Huang, Fuqiang; Kanatzidis, Mercouri G. K<sub> <i>x</i> </sub>[Bi<sub>4-<i>x</i></sub>Mn<sub> <i>x</i> </sub>S<sub>6</sub>], Design of a Highly Selective Ion Exchange Material and Direct Gap 2D Semiconductor. Journal of the American Chemical Society, 2019, 141, 16903-16914
4100143	CIF	C10 H8 Br2 Cl2 N2 Pt	P -1	3.9673; 8.3332; 10.1785 89.126; 82.341; 78.44	326.71	Journal of the American Chemical Society, 2005
4124532	CIF	Li0.3 O5 S2 Ti2 Y2	I 4/m m m	3.80002; 3.80002; 22.6396 90; 90; 90	326.919	Hyett, G.; Hayward, M.A.; Gal, Z.A.; Denis, S.G.; Rutt, O.J.; Clarke, S.J. Electronically driven structural distortions in lithium intercalates of the n=2 Ruddlesden-Popper-type host Y2 Ti2 O5 S2: synthesis, structure and properties of Lix Y2 Ti2 O5 S2 (0< x<2) Journal of the American Chemical Society, 2004, 126, 1980-1991
4116113	CIF	C12 H12 Fe N2 O6	P -1	5.121; 7.587; 9.193 75.347; 84.627; 71.767	328.2	Salma Kiani; Amy Tapper; Richard J. Staples; Pericles Stavropoulos Functional Aspects of Gif-Type Oxidation of Hydrocarbons Mediated by Iron Picolinate H2O2-Dependent Systems: Evidence for the Generation of Carbon- and Oxygen-Centered Radicals Journal of the American Chemical Society, 2000, 122, 7503-7517
4117532	CIF HKL	Fe0.33 O Sc0.33	R 3 c :H	5.202475; 5.202475; 14.01449 90; 90; 120	328.494	Man-Rong Li; Umut Adem; Sean R. C. McMitchell; Zhongling Xu; Chris I. Thomas; John E. Warren; Duong V. Giap; Hongjun Niu; Xinming Wan; Robert G. Palgrave; Florian Schiffmann; Furio Cora; Ben Slater; Tim L. Burnett; Markys G. Cain; Artem M. Abakumov; Gustaaf van Tendeloo; Michael F. Thomas; Matthew J. Rosseinsky; John B. Claridge A Polar Corundum Oxide Displaying Weak Ferromagnetism at Room Temperature Journal of the American Chemical Society, 2012, 134, 3737-3747
4117533	CIF HKL	Fe6	P 1	5.202432; 5.202446; 14.0145 90; 90; 119.999	328.494	Man-Rong Li; Umut Adem; Sean R. C. McMitchell; Zhongling Xu; Chris I. Thomas; John E. Warren; Duong V. Giap; Hongjun Niu; Xinming Wan; Robert G. Palgrave; Florian Schiffmann; Furio Cora; Ben Slater; Tim L. Burnett; Markys G. Cain; Artem M. Abakumov; Gustaaf van Tendeloo; Michael F. Thomas; Matthew J. Rosseinsky; John B. Claridge A Polar Corundum Oxide Displaying Weak Ferromagnetism at Room Temperature Journal of the American Chemical Society, 2012, 134, 3737-3747
1008920	CIF	Br D4 N	F m -3 m	6.9; 6.9; 6.9 90; 90; 90	328.5	Levy, H A; Peterson, S W Neutron diffraction determination of the crystal structure of ammonium bromide in four phases Journal of the American Chemical Society, 1953, 75, 1536-1542
1010074	CIF	Br H4 N	F m -3 m	6.9; 6.9; 6.9 90; 90; 90	328.5	Bartlett, G; Langmuir, I The Crystal Structure of the Ammonium Halides Above and Below the Transition Temperature Journal of the American Chemical Society, 1921, 43, 84-91
4125022	CIF	Ba3 O14 P2 Te Zn3	P 3 2 1	8.4744; 8.4744; 5.2818 90; 90; 120	328.5	Yu, Hongwei; Young, Joshua; Wu, Hongping; Zhang, Weiguo; Rondinelli, James M.; Halasyamani, P. Shiv Electronic, Crystal Chemistry, and Nonlinear Optical Property Relationships in the Dugganite A3B3CD2O14 Family. Journal of the American Chemical Society, 2016, 138, 4984-4989
4124697	CIF	C B4	R -3 m :H	5.6; 5.6; 12.12 90; 90; 120	329.162	Clark, H.K.; Hoard, J.L. The crystal structure of boron carbide Journal of the American Chemical Society, 1943, 65, 2115-2119
4104125	CIF	C6 Au3 Cd K N6	P 3 1 2	6.7652; 6.7652; 8.3094 90; 90; 120	329.353	Jasmine L. Korčok; Michael J. Katz; Daniel B. Leznoff Impact of Metallophilicity on "Colossal" Positive and Negative Thermal Expansion in a Series of Isostructural Dicyanometallate Coordination Polymers Journal of the American Chemical Society, 2009, 131, 4866-4871
4107279	CIF HKL	C4 H5 N Pb S2	P -1	6.938088; 7.145047; 7.891146 85.8921; 66.5585; 67.5922	330.323	Dayna L. Turner; Thomas P. Vaid; Peter W. Stephens; Kevin H. Stone; Antonio G. DiPasquale; Arnold L. Rheingold Semiconducting Lead-Sulfur-Organic Network Solids Journal of the American Chemical Society, 2008, 130, 14-15
4124536	CIF	Li0.46 O5 S2 Ti2 Y2	I 4/m m m	3.8359; 3.8359; 22.4566 90; 90; 90	330.429	Hyett, G.; Rutt, O.J.; Gal, Z.A.; Hayward, M.A.; Denis, S.G.; Clarke, S.J. Electronically driven structural distortions in lithium intercalates of the n=2 Ruddlesden-Popper-type host Y2 Ti2 O5 S2: synthesis, structure and properties of Lix Y2 Ti2 O5 S2 (0 < x <2) Journal of the American Chemical Society, 2004, 126, 1980-1991
4124537	CIF	Li1.04 O5 S2 Ti2 Y2	I m m m	3.8189; 3.8542; 22.468 90; 90; 90	330.702	Hyett, G.; Rutt, O.J.; Gal, Z.A.; Denis, S.G.; Hayward, M.A.; Clarke, S.J. Electronically driven structural distortions in lithium intercalates of the n=2 Ruddlesden-Popper-type host Y2 Ti2 O5 S2: synthesis, structure and properties of Lix Y2 Ti2 O5 S2 (0 < x <2) Journal of the American Chemical Society, 2004, 126, 1980-1991
4125697	CIF	C6 H4 Br2	P 1 21/n 1	4.035; 5.763; 14.35 90; 97.21; 90	331.1	Saha, Subhankar; Desiraju, Gautam R. Crystal Engineering of Hand-Twisted Helical Crystals. Journal of the American Chemical Society, 2017, 139, 1975-1983
4104809	CIF	C8 H8 Fe N6 Ni O2	P m m m	7.028; 7.01; 6.725 90; 90; 90	331.3	Peter D. Southon; Lang Liu; Elizabeth A. Fellows; David J. Price; Gregory J. Halder; Karena W. Chapman; Boujemaa Moubaraki; Keith S. Murray; Jean-François Létard; Cameron J. Kepert Dynamic Interplay between Spin-Crossover and Host-Guest Function in a Nanoporous Metal-Organic Framework Material Journal of the American Chemical Society, 2009, 131, 10998-11009
4115757	CIF	C16 H18 N2	P -1	6.8119; 7.1517; 7.6887 67.502; 74.118; 79.837	331.76	Jun Harada; Keiichiro Ogawa Invisible but Common Motion in Organic Crystals: A Pedal Motion in Stilbenes and Azobenzenes Journal of the American Chemical Society, 2001, 123, 10884-10888
4117624	CIF	C6 Ag3 K Mn N6	P 3 1 2	6.8214; 6.8214; 8.2353 90; 90; 120	331.86	Andrew B. Cairns; Amber L. Thompson; Matthew G. Tucker; Julien Haines; Andrew L. Goodwin Rational Design of Materials with Extreme Negative Compressibility: Selective Soft-Mode Frustration in KMn[Ag(CN)2]3 Journal of the American Chemical Society, 2012, 134, 4454-4456
4115759	CIF	C16 H18 N2	P -1	6.8127; 7.1529; 7.6903 67.508; 74.153; 79.857	332	Jun Harada; Keiichiro Ogawa Invisible but Common Motion in Organic Crystals: A Pedal Motion in Stilbenes and Azobenzenes Journal of the American Chemical Society, 2001, 123, 10884-10888
4104126	CIF	C6 Au3 Cd K N6	P 3 1 2	6.8107; 6.8107; 8.2665 90; 90; 120	332.075	Jasmine L. Korčok; Michael J. Katz; Daniel B. Leznoff Impact of Metallophilicity on "Colossal" Positive and Negative Thermal Expansion in a Series of Isostructural Dicyanometallate Coordination Polymers Journal of the American Chemical Society, 2009, 131, 4866-4871
4103001	CIF	C4 H4 N8	P 1 21/n 1	7.488; 5.266; 9.131 90; 112.604; 90	332.4	Yu-Chuan Li; Cai Qi; Sheng-Hua Li; Hui-Juan Zhang; Cheng-Hui Sun; Yong-Zhong Yu; Si-Ping Pang 1,1'-Azobis-1,2,3-triazole: A High-Nitrogen Compound with Stable N8Structure and Photochromism Journal of the American Chemical Society, 2010, 132, 12172-12173
4125692	CIF	C7 H8 S	P 1 21/c 1	7.742; 7.223; 5.956 90; 92.953; 90	332.6	Forbes, Christina R.; Sinha, Sudipta K.; Ganguly, Himal K.; Bai, Shi; Yap, Glenn P. A.; Patel, Sandeep; Zondlo, Neal J. Insights into Thiol-Aromatic Interactions: A Stereoelectronic Basis for S-H/π Interactions. Journal of the American Chemical Society, 2017, 139, 1842-1855
4125026	CIF	O14 Pb3 Te V2 Zn3	P 3 2 1	8.608; 8.608; 5.186 90; 90; 120	332.8	Yu, Hongwei; Young, Joshua; Wu, Hongping; Zhang, Weiguo; Rondinelli, James M.; Halasyamani, P. Shiv Electronic, Crystal Chemistry, and Nonlinear Optical Property Relationships in the Dugganite A3B3CD2O14 Family. Journal of the American Chemical Society, 2016, 138, 4984-4989
4117623	CIF	C6 Ag3 K Mn N6	P 3 1 2	6.8431; 6.8431; 8.2137 90; 90; 120	333.1	Andrew B. Cairns; Amber L. Thompson; Matthew G. Tucker; Julien Haines; Andrew L. Goodwin Rational Design of Materials with Extreme Negative Compressibility: Selective Soft-Mode Frustration in KMn[Ag(CN)2]3 Journal of the American Chemical Society, 2012, 134, 4454-4456
4114382	CIF	C12 H24 O10	P 1	10.4; 6.717; 5.962 80.37; 118.08; 114.8	333.3	Yoshiharu Nishiyama; Junji Sugiyama; Henri Chanzy; Paul Langan Crystal Structure and Hydrogen Bonding System in Cellulose Iαfrom Synchrotron X-ray and Neutron Fiber Diffraction Journal of the American Chemical Society, 2003, 125, 14300-14306
4114383	CIF	C12 H14 D10 O6	P 1	10.4; 6.717; 5.962 80.37; 118.08; 114.8	333.3	Yoshiharu Nishiyama; Junji Sugiyama; Henri Chanzy; Paul Langan Crystal Structure and Hydrogen Bonding System in Cellulose Iαfrom Synchrotron X-ray and Neutron Fiber Diffraction Journal of the American Chemical Society, 2003, 125, 14300-14306
4104808	CIF	C8 H8 Fe N6 Ni O2	P m m m	7.1139; 6.9109; 6.7799 90; 90; 90	333.32	Peter D. Southon; Lang Liu; Elizabeth A. Fellows; David J. Price; Gregory J. Halder; Karena W. Chapman; Boujemaa Moubaraki; Keith S. Murray; Jean-François Létard; Cameron J. Kepert Dynamic Interplay between Spin-Crossover and Host-Guest Function in a Nanoporous Metal-Organic Framework Material Journal of the American Chemical Society, 2009, 131, 10998-11009
4121257	CIF	C6 Li N4	P 1 2/c 1	5.43283; 5.40633; 11.91039 90; 107.655; 90	333.35	Jae-Hyuk Her; Peter W. Stephens; Royce A. Davidson; Kil Sik Min; Joshua D. Bagnato; Kipp van Schooten; Christoph Boehme; Joel S. Miller Weak Ferromagnetic Ordering of the Li+[TCNE].- (TCNE = Tetracyanoethylene) Organic Magnet with an Interpenetrating Diamondoid Structure Journal of the American Chemical Society, 2013, 135, 18060-18063
4121256	CIF HKL	C6 Li N4	P 1 2/c 1	5.4328; 5.41122; 11.9143 90; 107.696; 90	333.69	Jae-Hyuk Her; Peter W. Stephens; Royce A. Davidson; Kil Sik Min; Joshua D. Bagnato; Kipp van Schooten; Christoph Boehme; Joel S. Miller Weak Ferromagnetic Ordering of the Li+[TCNE].- (TCNE = Tetracyanoethylene) Organic Magnet with an Interpenetrating Diamondoid Structure Journal of the American Chemical Society, 2013, 135, 18060-18063
4121258	CIF	C6 Li N4	P 1 2/c 1	5.43311; 5.40704; 11.91853 90; 107.547; 90	333.84	Jae-Hyuk Her; Peter W. Stephens; Royce A. Davidson; Kil Sik Min; Joshua D. Bagnato; Kipp van Schooten; Christoph Boehme; Joel S. Miller Weak Ferromagnetic Ordering of the Li+[TCNE].- (TCNE = Tetracyanoethylene) Organic Magnet with an Interpenetrating Diamondoid Structure Journal of the American Chemical Society, 2013, 135, 18060-18063
4128413	CIF	C16 H18 B2	P -1	5.1697; 7.5135; 9.1628 76.716; 74.826; 84.882	334.15	von Grotthuss, Esther; Prey, Sven E.; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias Dual Role of Doubly Reduced Arylboranes as Dihydrogen- and Hydride-Transfer Catalysts. Journal of the American Chemical Society, 2019, 141, 6082-6091
4121259	CIF	C6 Li N4	P 1 2/c 1	5.429; 5.40499; 11.9282 90; 107.284; 90	334.21	Jae-Hyuk Her; Peter W. Stephens; Royce A. Davidson; Kil Sik Min; Joshua D. Bagnato; Kipp van Schooten; Christoph Boehme; Joel S. Miller Weak Ferromagnetic Ordering of the Li+[TCNE].- (TCNE = Tetracyanoethylene) Organic Magnet with an Interpenetrating Diamondoid Structure Journal of the American Chemical Society, 2013, 135, 18060-18063
4117622	CIF	C6 Ag3 K Mn N6	P 3 1 2	6.866; 6.866; 8.1895 90; 90; 120	334.35	Andrew B. Cairns; Amber L. Thompson; Matthew G. Tucker; Julien Haines; Andrew L. Goodwin Rational Design of Materials with Extreme Negative Compressibility: Selective Soft-Mode Frustration in KMn[Ag(CN)2]3 Journal of the American Chemical Society, 2012, 134, 4454-4456
1011352	CIF	Mn Te2	P a -3	6.943; 6.943; 6.943 90; 90; 90	334.7	Elliott, N The crystal structure of manganese diselenide and manganese ditelluride Journal of the American Chemical Society, 1937, 59, 1958-1962
4124533	CIF	Li O5 S2 Ti2 Y2	I m m m	3.83189; 3.91881; 22.3007 90; 90; 90	334.877	Hyett, G.; Clarke, S.J.; Rutt, O.J.; Gal, Z.A.; Denis, S.G.; Hayward, M.A. Electronically driven structural distortions in lithium intercalates of the n=2 Ruddlesden-Popper-type host Y2 Ti2 O5 S2: synthesis, structure and properties of Lix Y2 Ti2 O5 S2 (0 < x <2) Journal of the American Chemical Society, 2004, 126, 1980-1991
4111784	CIF	Ag Sb Te2	R -3 m :H	4.2898; 4.2898; 21.016 90; 90; 120	334.93	Eric Quarez; Kuei-Fang Hsu; Robert Pcionek; N. Frangis; E. K. Polychroniadis; Mercouri G. Kanatzidis Nanostructuring, Compositional Fluctuations, and Atomic Ordering in the Thermoelectric Materials AgPbmSbTe2+m. The Myth of Solid Solutions Journal of the American Chemical Society, 2005, 127, 9177-9190
4104124	CIF	C6 Au3 Cd K N6	P 3 1 2	6.8576; 6.8576; 8.2251 90; 90; 120	334.98	Jasmine L. Korčok; Michael J. Katz; Daniel B. Leznoff Impact of Metallophilicity on "Colossal" Positive and Negative Thermal Expansion in a Series of Isostructural Dicyanometallate Coordination Polymers Journal of the American Chemical Society, 2009, 131, 4866-4871
4121260	CIF	C6 Li N4	P 1 2/c 1	5.42859; 5.40755; 11.94771 90; 106.995; 90	335.41	Jae-Hyuk Her; Peter W. Stephens; Royce A. Davidson; Kil Sik Min; Joshua D. Bagnato; Kipp van Schooten; Christoph Boehme; Joel S. Miller Weak Ferromagnetic Ordering of the Li+[TCNE].- (TCNE = Tetracyanoethylene) Organic Magnet with an Interpenetrating Diamondoid Structure Journal of the American Chemical Society, 2013, 135, 18060-18063
4117621	CIF	C6 Ag3 K Mn N6	P 3 1 2	6.8904; 6.8904; 8.1649 90; 90; 120	335.71	Andrew B. Cairns; Amber L. Thompson; Matthew G. Tucker; Julien Haines; Andrew L. Goodwin Rational Design of Materials with Extreme Negative Compressibility: Selective Soft-Mode Frustration in KMn[Ag(CN)2]3 Journal of the American Chemical Society, 2012, 134, 4454-4456
4121261	CIF	C6 Li N4	P 1 2/c 1	5.42943; 5.41232; 11.9671 90; 106.692; 90	336.84	Jae-Hyuk Her; Peter W. Stephens; Royce A. Davidson; Kil Sik Min; Joshua D. Bagnato; Kipp van Schooten; Christoph Boehme; Joel S. Miller Weak Ferromagnetic Ordering of the Li+[TCNE].- (TCNE = Tetracyanoethylene) Organic Magnet with an Interpenetrating Diamondoid Structure Journal of the American Chemical Society, 2013, 135, 18060-18063
4117620	CIF	C6 Ag3 K Mn N6	P 3 1 2	6.9154; 6.9154; 8.1399 90; 90; 120	337.12	Andrew B. Cairns; Amber L. Thompson; Matthew G. Tucker; Julien Haines; Andrew L. Goodwin Rational Design of Materials with Extreme Negative Compressibility: Selective Soft-Mode Frustration in KMn[Ag(CN)2]3 Journal of the American Chemical Society, 2012, 134, 4454-4456
4121262	CIF	C6 Li N4	P 1 2/c 1	5.42769; 5.41077; 11.9807 90; 106.379; 90	337.57	Jae-Hyuk Her; Peter W. Stephens; Royce A. Davidson; Kil Sik Min; Joshua D. Bagnato; Kipp van Schooten; Christoph Boehme; Joel S. Miller Weak Ferromagnetic Ordering of the Li+[TCNE].- (TCNE = Tetracyanoethylene) Organic Magnet with an Interpenetrating Diamondoid Structure Journal of the American Chemical Society, 2013, 135, 18060-18063
4126462	CIF	C4 H11 N O2 S	P m n 21	7.733; 6.629; 6.587 90; 90; 90	337.7	Liniger, Marc; Liu, Yiyang; Stoltz, Brian M. Sequential Ruthenium Catalysis for Olefin Isomerization and Oxidation: Application to the Synthesis of Unusual Amino Acids. Journal of the American Chemical Society, 2017
4124515	CIF	N2 Na0.95 S1.836 Zr2	R -3 m :H	3.637; 3.637; 29.49 90; 90; 120	337.825	Stoltz, C.; Sirchio, S.A.; Ramesha, K.; Gonen, Z.S.; Eichhorn, B.W.; Salamanca-Riba, L.; Gopalakrishnan, J. Topochemical anion metathesis routes to the Zr2 N2 S phases and the Na2 S and A Cl derivatives (A = Na, K, Rb) Journal of the American Chemical Society, 2003, 125, 4285-4292
1010624	CIF	I Na O4	I 41/a :1	5.322; 5.322; 11.93 90; 90; 90	337.9	Kirkpatrick, L M; Dickinson, R G The crystal structure of sodium periodate Journal of the American Chemical Society, 1927, 48, 2327-2334
4104127	CIF	C6 Au3 Cd K N6	P 3 1 2	6.9098; 6.9098; 8.1724 90; 90; 120	337.92	Jasmine L. Korčok; Michael J. Katz; Daniel B. Leznoff Impact of Metallophilicity on "Colossal" Positive and Negative Thermal Expansion in a Series of Isostructural Dicyanometallate Coordination Polymers Journal of the American Chemical Society, 2009, 131, 4866-4871
4115758	CIF	C16 H18 N2	P -1	6.81; 7.207; 7.793 67.39; 73.82; 79.93	338.1	Jun Harada; Keiichiro Ogawa Invisible but Common Motion in Organic Crystals: A Pedal Motion in Stilbenes and Azobenzenes Journal of the American Chemical Society, 2001, 123, 10884-10888
4124534	CIF	Li1.56 O5 S2 Ti2 Y2	I 4/m m m	3.91831; 3.91831; 22.0652 90; 90; 90	338.77	Hyett, G.; Denis, S.G.; Gal, Z.A.; Rutt, O.J.; Hayward, M.A.; Clarke, S.J. Electronically driven structural distortions in lithium intercalates of the n=2 Ruddlesden-Popper-type host Y2 Ti2 O5 S2: synthesis, structure and properties of Lix Y2 Ti2 O5 S2 (0 < x <2) Journal of the American Chemical Society, 2004, 126, 1980-1991
4121263	CIF	C6 Li N4	P 1 2/c 1	5.42719; 5.41329; 12.002 90; 106.067; 90	338.83	Jae-Hyuk Her; Peter W. Stephens; Royce A. Davidson; Kil Sik Min; Joshua D. Bagnato; Kipp van Schooten; Christoph Boehme; Joel S. Miller Weak Ferromagnetic Ordering of the Li+[TCNE].- (TCNE = Tetracyanoethylene) Organic Magnet with an Interpenetrating Diamondoid Structure Journal of the American Chemical Society, 2013, 135, 18060-18063
4123465	CIF	Eu0.01 Gd0.99 Na O4 Si	I m m a	6.8051; 5.4529; 9.1425 90; 90; 90	339.26	Ananias, Duarte; Paz, Filipe A Almeida; Yufit, Dmitry S.; Carlos, Luís D; Rocha, João Photoluminescent thermometer based on a phase-transition lanthanide silicate with unusual structural disorder. Journal of the American Chemical Society, 2015, 137, 3051-3058
4117358	CIF	C7 H4 F2 N2	P -1	4.0541; 6.6842; 13.04 103.999; 97.334; 91.227	339.56	Yuta Fujiwara; Janice A. Dixon; Rodrigo A. Rodriguez; Ryan D. Baxter; Darryl D. Dixon; Michael R. Collins; Donna G. Blackmond; Phil S. Baran A New Reagent for Direct Difluoromethylation Journal of the American Chemical Society, 2012, 134, 1494-1497
4115180	CIF	C14 H6 Mn2 O6	P -1	6.7645; 6.99; 8.2325 74.416; 78.265; 65.748	339.94	Simon C. Jones; Tony Hascall; Stephen Barlow; Dermot O'Hare Pentalene Complexes of Group 7 Metal Carbonyls: An Organometallic Mixed-Valence System with Very Large Metal-Metal Electronic Coupling Journal of the American Chemical Society, 2002, 124, 11610-11611
4107202	CIF	C Ca Cs F O3	P -6 2 m	9.2999; 9.2999; 4.54 90; 90; 120	340.05	Guohong Zou; Ning Ye; Ling Huang; Xinsong Lin Alkaline-Alkaline Earth Fluoride Carbonate Crystals ABCO3F (A = K, Rb, Cs; B = Ca, Sr, Ba) as Nonlinear Optical Materials Journal of the American Chemical Society, 2011, 133, 20001-20007
1010091	CIF	I2	C m c a	7.255; 4.795; 9.78 90; 90; 90	340.2	Harris, P M; Mack, E; Blake, F C The Atomic Arrangement in the Crystal of Orthorhombic Iodine Journal of the American Chemical Society, 1928, 50, 1583-1600
4132567	CIF	C12 H16 N2 Ni O8	P -1	6.2763; 6.8351; 9.243 96.319; 105.067; 113.408	341.04	Yuan, Shuai; Zhang, Peng; Zhang, Liangliang; Garcia-Esparza, Angel T; Sokaras, Dimosthenis; Qin, Jun-Sheng; Feng, Liang; Day, Gregory S.; Chen, Wenmiao; Drake, Hannah F.; Elumalai, Palani; Madrahimov, Sherzod T.; Sun, Daofeng; Zhou, Hong-Cai Exposed Equatorial Positions of Metal Centers via Sequential Ligand Elimination and Installation in MOFs. Journal of the American Chemical Society, 2018, 140, 10814-10819
4124535	CIF	Li1.96 O5 S2 Ti2 Y2	I 4/m m m	3.9426; 3.9426; 21.9578 90; 90; 90	341.314	Hyett, G.; Gal, Z.A.; Rutt, O.J.; Hayward, M.A.; Denis, S.G.; Clarke, S.J. Electronically driven structural distortions in lithium intercalates of the n=2 Ruddlesden-Popper-type host Y2 Ti2 O5 S2: synthesis, structure and properties of Lix Y2 Ti2 O5 S2 (0 < x <2) Journal of the American Chemical Society, 2004, 126, 1980-1991
4124693	CIF	Cu2 Mg	F d -3 m :1	6.99; 6.99; 6.99 90; 90; 90	341.532	Friauf, J.B. The structure of two intermetallic compounds Journal of the American Chemical Society, 1927, 49, 3107-3114
4107899	CIF	C10 H9 F4 I2 N S	P -1	5.3592; 6.121; 10.633 90.47; 95.167; 100.205	341.785	Dominik Cinčić; Tomislav Friščić; William Jones A Stepwise Mechanism for the Mechanochemical Synthesis of Halogen-Bonded Cocrystal Architectures Journal of the American Chemical Society, 2008, 130, 7524-7525
4123466	CIF	Eu0.01 Gd0.99 Na O4 Si	P n m a	6.8161; 5.4758; 9.1617 90; 90; 90	341.95	Ananias, Duarte; Paz, Filipe A Almeida; Yufit, Dmitry S.; Carlos, Luís D; Rocha, João Photoluminescent thermometer based on a phase-transition lanthanide silicate with unusual structural disorder. Journal of the American Chemical Society, 2015, 137, 3051-3058
4113695	CIF	C5 H5 Cl O4	P -1	6.8251; 7.0639; 7.4907 89.268; 74.028; 80.275	341.99	F. Albert Cotton; James P. Donahue; Carlos A. Murillo Polyunsaturated Dicarboxylate Tethers Connecting Dimolybdenum Redox and Chromophoric Centers: Syntheses, Structures, and Electrochemistry Journal of the American Chemical Society, 2003, 125, 5436-5450
4116668	CIF	C4 N5 S3	P -1	4.4456; 8.407; 9.671 71.34; 89.28; 87.8	342.19	T. M. Barclay; A. W. Cordes; N. A. George; R. C. Haddon; M. E. Itkis; M. S. Mashuta; R. T. Oakley; G. W. Patenaude; R. W. Reed; J. F. Richardson; H. Zhang Redox, Magnetic, and Structural Properties of 1,3,2-Dithiazolyl Radicals. A Case Study on the Ternary Heterocycle S3N5C4 Journal of the American Chemical Society, 1998, 120, 352-360
4103897	CIF	C2 H5 N	I m a 2	9.142; 6.37; 5.889 90; 90; 90	342.9	Roland Boese; Dieter Bläser; Georg Jansen Synthesis and Theoretical Characterization of an Acetylene-Ammonia Cocrystal Journal of the American Chemical Society, 2009, 131, 2104-2106
4103898	CIF	C2 H5 N	I m a 2	9.142; 6.37; 5.889 90; 90; 90	342.9	Roland Boese; Dieter Bläser; Georg Jansen Synthesis and Theoretical Characterization of an Acetylene-Ammonia Cocrystal Journal of the American Chemical Society, 2009, 131, 2104-2106
4116847	CIF	C12 H16 Cl2 N2 Si	P -1	6.0174; 7.5422; 8.5744 65.954; 76.746; 77.881	342.92	Karl Hensen; Thorsten Stumpf; Michael Bolte; Christian Näther; Holger Fleischer Experimental Investigations and ab Initio Studies on Hexacoordinated Complexes of Dichlorosilane Journal of the American Chemical Society, 1998, 120, 10402-10408
4134529	CIF	Cs F O7 P2 Si	P 1 21 1	4.5525; 7.9999; 9.5565 90; 99.77; 90	343	Ding, Qingran; Liu, Xiaomeng; Zhao, Sangen; Wang, Yusong; Li, Yanqiang; Li, Lina; Liu, Shuai; Lin, Zheshuai; Hong, Maochun; Luo, Junhua Designing a Deep-UV Nonlinear Optical Fluorooxosilicophosphate. Journal of the American Chemical Society, 2020
4107933	CIF	Ba2 F2 Fe2 O Se2	I 4/m m m	4.1946; 4.1946; 19.522 90; 90; 90	343.48	Houria Kabbour; Etienne Janod; Benoît Corraze; Michel Danot; Changhoon Lee; Myung-Hwan Whangbo; Laurent Cario Structure and Magnetic Properties of Oxychalcogenides A~2~F~2~Fe~2~OQ~2 (A = Sr, Ba; Q = S, Se) with Fe2O Square Planar Layers Representing an Antiferromagnetic Checkerboard Spin Lattice Journal of the American Chemical Society, 2008, 130, 8261-8270
6000558	CIF	Ag F3	P 61 2 2	5.0782; 5.0782; 15.4524 90; 90; 120	345.1	Zemva, B.; Lutar, K.; Jesih, A.; Casteel, W. J.; Wilkinson, A. P.; Cox, D. E.; Vondreele, R. B.; Borrmann, H.; Bartlett, N. Silver trifluoride - preparation, crystal-structure, some properties, and comparison with AuF3 Journal of The American Chemical Society, 1991, 113, 4192-4198
4132570	CIF	C12 H14 Cu N2 O8	P -1	6.2994; 6.7911; 9.1637 98.9958; 105.053; 108.698	346.07	Yuan, Shuai; Zhang, Peng; Zhang, Liangliang; Garcia-Esparza, Angel T; Sokaras, Dimosthenis; Qin, Jun-Sheng; Feng, Liang; Day, Gregory S.; Chen, Wenmiao; Drake, Hannah F.; Elumalai, Palani; Madrahimov, Sherzod T.; Sun, Daofeng; Zhou, Hong-Cai Exposed Equatorial Positions of Metal Centers via Sequential Ligand Elimination and Installation in MOFs. Journal of the American Chemical Society, 2018, 140, 10814-10819
4100148	CIF	C10 H8 Cl2 I2 N2 Pd	P -1	4.1501; 8.4147; 10.187 90.787; 96.369; 101.532	346.18	Journal of the American Chemical Society, 2005
4123949	CIF	C8 H8 B N	P 1 21/c 1	8.1542; 5.7395; 7.759 90; 107.059; 90	347.15	Brown, Alec N.; Li, Bo; Liu, Shih-Yuan Negishi Cross-Coupling Is Compatible with a Reactive B-Cl Bond: Development of a Versatile Late-Stage Functionalization of 1,2-Azaborines and Its Application to the Synthesis of New BN Isosteres of Naphthalene and Indenyl. Journal of the American Chemical Society, 2015, 137, 8932-8935
4116143	CIF	C6 H10 O4	P 1 21/c 1	7.187; 5.1626; 10.015 90; 110.856; 90	347.25	Venkat R. Thalladi; Markus Nüsse; Roland Boese The Melting Point Alternation in α,ω-Alkanedicarboxylic Acids Journal of the American Chemical Society, 2000, 122, 9227-9236
4102046	CIF	As Li Se2	C 1 c 1	12.2872; 5.5419; 5.5533 90; 113.117; 90	347.79	Tarun K. Bera; Joon I. Jang; Jung-Hwan Song; Christos D. Malliakas; Arthur J. Freeman; John B. Ketterson; Mercouri G. Kanatzidis Soluble Semiconductors AAsSe2 (A = Li, Na) with a Direct-Band-Gap and Strong Second Harmonic Generation: A Combined Experimental and Theoretical Study Journal of the American Chemical Society, 2010, 132, 3484-3495
4126100	CIF	C8 H8 B N	P 1 21/c 1	7.85; 6.0119; 7.995 90; 112.37; 90	348.92	Liu, Zhiqiang; Ishibashi, Jacob S. A.; Darrigan, Clovis; Dargelos, Alain; Chrostowska, Anna; Li, Bo; Vasiliu, Monica; Dixon, David A.; Liu, Shih-Yuan The Least Stable Isomer of BN Naphthalene: Toward Predictive Trends for the Optoelectronic Properties of BN Acenes. Journal of the American Chemical Society, 2017, 139, 6082-6085
4126239	CIF	C7 H5 Br F2	P 1 21/c 1	7.962; 7.097; 6.1966 90; 92.557; 90	349.8	Sessler, Chanan D.; Rahm, Martin; Becker, Sabine; Goldberg, Jacob M.; Wang, Fang; Lippard, Stephen J. CF2H, a Hydrogen Bond Donor. Journal of the American Chemical Society, 2017
4133278	CIF	C2 H6 O6 S2	P -1	5.3608; 7.6509; 8.9401 93.728; 94.854; 105.912	349.87	Börgel, Jonas; Tanwar, Lalita; Berger, Florian; Ritter, Tobias Late-Stage Aromatic C-H Oxygenation. Journal of the American Chemical Society, 2018, 140, 16026-16031
4103705	CIF	Ba F4 Ni	C m c 21	4.1591; 14.492; 5.8078 90; 90; 90	350.06	Sun Woo Kim; Hong Young Chang; P. Shiv Halasyamani Selective Pure-Phase Synthesis of the Multiferroic BaMF4 (M = Mg, Mn, Co, Ni, and Zn) Family Journal of the American Chemical Society, 2010, 132, 17684-17685
4128463	CIF	C15 H22 O5	P 1	6.2584; 7.9523; 8.4873 62.655; 69.084; 82.665	350.14	Hung, Kevin; Condakes, Matthew L.; Novaes, Luiz F. T.; Harwood, Stephen J.; Morikawa, Takahiro; Yang, Zhi; Maimone, Thomas J. Development of a Terpene Feedstock-Based Oxidative Synthetic Approach to the Illicium Sesquiterpenes. Journal of the American Chemical Society, 2019, 141, 3083-3099
4123971	CIF	Sr6	P -3 c 1	9.6517; 9.6517; 4.3493 90; 90; 120	350.879	Stitzer, K.E.; El Abed, A.; Darriet, J.; zur Loye, H.C. Growth of Sr6 Rh5 O15 single crystals from high-temperature solutions: structure determination using the traditional 3-D and the 4-D superspace group methods and magnetic measurements on oriented single crystals Journal of the American Chemical Society, 2001, 123, 8790-8796
4117100	CIF	C3 F4	P b c n	8.282; 5.14; 8.268 90; 90; 90	352	Basil T. Abdo; Ian L. Alberts; Christopher J. Attfield; R. Eric Banks; Alexander J. Blake; Paul T. Brain; A. Peter Cox; Colin R. Pulham; David W. H. Rankin; Heather E. Robertson; Vincent Murtagh; Axel Heppeler; Carole Morrison Perfluorocyclopropene: Experimental and Theoretical Studies of Its Structure in Gaseous, Solution, and Crystalline Phases Journal of the American Chemical Society, 1996, 118, 209-216
1010994	CIF	O2 Se	P 42/m b c	8.353; 8.353; 5.051 90; 90; 90	352.4	McCullough, J D The Crystal Structure of Selenium Dioxide Journal of the American Chemical Society, 1937, 59, 789-794
4116372	CIF	C22 H18	P -1	5.5066; 5.939; 12.165 88.964; 76.982; 66.04	353.01	Eaton, Philip E.; Pramod, Kakumanu; Emrick, Todd; Gilardi, Richard Building with Cubane-1,4-diyl. Synthesis of Aryl-Substituted Cubanes, p-[n]Cubyls, and Cubane-Separated Bis(arenes)1 Journal of the American Chemical Society, 1999, 121, 4111-4123
6000560	CIF	Fe2 O5 P	P n m a	7.3639; 6.432; 7.455 90; 90; 90	353.1	Warner, J. K.; Cheetham, A. K.; Cox, D. E.; Vondreele, R. B. Valence contrast between iron sites in alpha-Fe2PO5 - a comparative-study by magnetic neutron and resonant X-ray-powder diffraction Journal of The American Chemical Society, 1992, 114, 6074-6080
4124678	CIF	O2 Se	P 42/m b c	8.37; 8.37; 5.061 90; 90; 90	354.558	McCullough, J.D. The crystal structure of selenium dioxide Journal of the American Chemical Society, 1937, 59, 789-794
4116152	CIF	C6 H10 O4	P 1 21/c 1	7.3712; 5.154; 10.1449 90; 112.36; 90	356.44	Venkat R. Thalladi; Markus Nüsse; Roland Boese The Melting Point Alternation in α,ω-Alkanedicarboxylic Acids Journal of the American Chemical Society, 2000, 122, 9227-9236
4123273	CIF	F3 Nb2 O2	I 1 2/a 1	5.7048; 5.161; 12.2285 90; 95.751; 90	358.225	Tran, T. Thao; Gooch, Melissa; Lorenz, Bernd; Litvinchuk, Alexander P.; Sorolla, 2nd, Maurice G; Brgoch, Jakoah; Chu, Paul C. W.; Guloy, Arnold M. Nb2O2F3: A Reduced Niobium (III/IV) Oxyfluoride with a Complex Structural, Magnetic, and Electronic Phase Transition. Journal of the American Chemical Society, 2015, 137, 636-639
4119421	CIF	Co H Li O5 S	P 1 21/c 1	9.58423; 5.42606; 7.32399 90; 109.7; 90	358.588	Chinmayee V. Subban; Mohamed Ati; Gwenaëlle Rousse; Artem M. Abakumov; Gustaaf Van Tendeloo; Raphaël Janot; Jean-Marie Tarascon Preparation, Structure, and Electrochemistry of Layered Polyanionic Hydroxysulfates: LiMSO4OH (M = Fe, Co, Mn) Electrodes for Li-Ion Batteries Journal of the American Chemical Society, 2013, 135, 3653-3661
4106584	CIF	Bi I O4	P c a 21	5.6584; 11.0386; 5.7476 90; 90; 90	359	Sau Doan Nguyen; Jeongho Yeon; Sang-Hwan Kim; P. Shiv Halasyamani BiO(IO3): A New Polar Iodate that Exhibits an Aurivillius-Type (Bi2O2)2+ Layer and a Large SHG Response Journal of the American Chemical Society, 2011, 133, 12422-12425
4103909	CIF	C H8 B N	P n m a	11.135; 6.5575; 4.9194 90; 90; 90	359.2	Simon Aldridge; Anthony J. Downs; Christina Y. Tang; Simon Parsons; Michael C. Clarke; Russell D. L. Johnstone; Heather E. Robertson; David W. H. Rankin; Derek A. Wann Structures and Aggregation of the Methylamine-Borane Molecules, MenH3-nN.BH3 (n= 1-3), Studied by X-ray Diffraction, Gas-Phase Electron Diffraction, and Quantum Chemical Calculations Journal of the American Chemical Society, 2009, 131, 2231-2243
4104434	CIF	As F10 H2 N S	P -1	5.4447; 6.6457; 10.3063 89.484; 87.479; 74.955	359.79	Gregory L. Smith; Hélène P. A. Mercier; Gary J. Schrobilgen Solid-State and Solution Rearrangements of F3S\τbNXeF+ Leading to the F4S=NXe+ Cation; Syntheses, HF Solvolyses, and Structural Characterizations of [F4S=NXe][AsF6] and [F4S=NH2][AsF6] Journal of the American Chemical Society, 2009, 131, 7272-7286
1011171	CIF	Ca O4 W	I 41/a :1	5.62; 5.62; 11.4 90; 90; 90	360.1	Dickinson, R G The crystal structure of wulfenite and scheelite Journal of the American Chemical Society, 1920, 42, 85-93
4119419	CIF	Co3 H2 O10 S2	I 41/a m d :2	5.2969; 5.2969; 12.839 90; 90; 90	360.23	Chinmayee V. Subban; Mohamed Ati; Gwenaëlle Rousse; Artem M. Abakumov; Gustaaf Van Tendeloo; Raphaël Janot; Jean-Marie Tarascon Preparation, Structure, and Electrochemistry of Layered Polyanionic Hydroxysulfates: LiMSO4OH (M = Fe, Co, Mn) Electrodes for Li-Ion Batteries Journal of the American Chemical Society, 2013, 135, 3653-3661
4118234	CIF	C7 H7 Br O2	P 1 21 1	7.2049; 5.3099; 9.434 90; 92.18; 90	360.66	Daniel H. Paull; Chao Fang; James R. Donald; Andrew D. Pansick; Stephen F. Martin Bifunctional Catalyst Promotes Highly Enantioselective Bromolactonizations To Generate Stereogenic C-Br Bonds Journal of the American Chemical Society, 2012, 134, 11128-11131
4133459	CIF	C2 H5 N5 O6	P -1	6.764; 7.374; 8.058 98.976; 100.324; 109.945	361.3	Baxter, Amanda F.; Martin, Igor; Christe, Karl O.; Haiges, Ralf Formamidinium Nitroformate: An Insensitive RDX Alternative. Journal of the American Chemical Society, 2018, 140, 15089-15098
1011170	CIF	Mo O4 Pb	I 41/a :1	5.47; 5.47; 12.08 90; 90; 90	361.4	Dickinson, R G The crystal structure of wulfenite and scheelite Journal of the American Chemical Society, 1920, 42, 85-93
4107911	CIF HKL	Ba Ca Fe3 Nd O8	P m m a	5.52075; 11.68876; 5.60301 90; 90; 90	361.566	Christophe Tenailleau; Mathieu Allix; John B. Claridge; Maryvonne Hervieu; Michael F. Thomas; James P. Hirst; Matthew J. Rosseinsky Modular Construction of Oxide Structures-Compositional Control of Transition Metal Coordination Environments Journal of the American Chemical Society, 2008, 130, 7570-7583
4124087	CIF	N O4 Ti2.85	C m c m	3.804; 9.6486; 9.8688 90; 90; 90	362.217	Hyett, G.; Green, M.A.; Parkin, I.P. The use of combinatorial chemical vapor deposition in the synthesis of Ti(3-delta) O4 N with 0.06 < delta < 0.25: a titanium oxynitride phase isostructural to anosovite Journal of the American Chemical Society, 2007, 129, 15541-15548
4103704	CIF	Ba Co F4	C m c 21	4.2173; 14.6573; 5.8656 90; 90; 90	362.58	Sun Woo Kim; Hong Young Chang; P. Shiv Halasyamani Selective Pure-Phase Synthesis of the Multiferroic BaMF4 (M = Mg, Mn, Co, Ni, and Zn) Family Journal of the American Chemical Society, 2010, 132, 17684-17685
4113868	CIF	Ba O9 Te W2	P 1 21 1	5.49; 7.446; 8.887 90; 90.37; 90	363.3	Hyun-Seup Ra; Kang Min Ok; P. Shiv Halasyamani Combining Second-Order Jahn-Teller Distorted Cations to Create Highly Efficient SHG Materials: Synthesis, Characterization, and NLO Properties of BaTeM2O9 (M = Mo6+ or W6+) Journal of the American Chemical Society, 2003, 125, 7764-7765
4114184	CIF	C5 H4 N2 O3 S2	P -1	5.833; 7.4593; 9.197 104.32; 98.85; 105.09	364	Stéphane A. Baudron; Narcis Avarvari; Patrick Batail; Claude Coulon; Rodolphe Clérac; Enric Canadell; Pascale Auban-Senzier Singular Crystalline β'-Layered Topologies Directed by Ribbons of Self-Complementary Amide...Amide Ring Motifs in [EDT-TTF-(CONH2)2]2X (X = HSO4-, ClO4-, ReO4-, AsF6-): Coupled Activation of Ribbon Curvature, Electron Interactions, and Magnetic Susceptibility Journal of the American Chemical Society, 2003, 125, 11583-11590
4108614	CIF	Ag2 Ba2 O2 Se2 Zn0.955	I 4/m m m	4.2849; 4.2849; 19.8793 90; 90; 90	364.99	Sebastian J. C. Herkelrath; Ian Saratovsky; Joke Hadermann; Simon J. Clarke Fragmentation of an Infinite ZnO2 Square Plane into Discrete [ZnO2]2- Linear Units in the Oxyselenide Ba2ZnO2Ag2Se2 Journal of the American Chemical Society, 2008, 130, 14426-14427
4119422	CIF	Fe H Li O5 S	P 1 21/c 1	9.51472; 5.5087; 7.37548 90; 109.109; 90	365.276	Chinmayee V. Subban; Mohamed Ati; Gwenaëlle Rousse; Artem M. Abakumov; Gustaaf Van Tendeloo; Raphaël Janot; Jean-Marie Tarascon Preparation, Structure, and Electrochemistry of Layered Polyanionic Hydroxysulfates: LiMSO4OH (M = Fe, Co, Mn) Electrodes for Li-Ion Batteries Journal of the American Chemical Society, 2013, 135, 3653-3661
4105182	CIF	C4 H6 O7 Sr	P 1 21 1	6.6143; 7.1191; 7.8433 90; 98.334; 90	365.42	Leah N. Appelhans; Monica Kosa; A. V. Radha; Petra Simoncic; Alexandra Navrotsky; Michele Parrinello; Anthony K. Cheetham Phase Selection and Energetics in Chiral Alkaline Earth Tartrates and Their Racemic and Meso Analogues: Synthetic, Structural, Computational, and Calorimetric Studies Journal of the American Chemical Society, 2009, 131, 15375-15386
4113867	CIF	Ba Mo2 O9 Te	P 1 21 1	5.5407; 7.4651; 8.8448 90; 90.841; 90	365.8	Hyun-Seup Ra; Kang Min Ok; P. Shiv Halasyamani Combining Second-Order Jahn-Teller Distorted Cations to Create Highly Efficient SHG Materials: Synthesis, Characterization, and NLO Properties of BaTeM2O9 (M = Mo6+ or W6+) Journal of the American Chemical Society, 2003, 125, 7764-7765
4103653	CIF	C6 F4 N2 Te	P -1	3.966833; 11.54303; 7.99022 90.2089; 89.8747; 90.0009	365.86	Anthony F. Cozzolino; Pamela S. Whitfield; Ignacio Vargas-Baca Supramolecular Chromotropism of the Crystalline Phases of 4,5,6,7-Tetrafluorobenzo-2,1,3-telluradiazole Journal of the American Chemical Society, 2010, 132, 17265-17270
4134937	CIF	C10 H8 O	P 1 21/c 1	7.8858; 6.0451; 8.4347 90; 114.305; 90	366.45	Siddiqi, Zohaib; Wertjes, William C.; Sarlah, David Chemical Equivalent of Arene Monooxygenases: Dearomative Synthesis of Arene Oxides and Oxepines. Journal of the American Chemical Society, 2020, 142, 10125-10131
4118378	CIF	C3 H7 N O6 Zn	P 63 2 2	7.1937; 7.1937; 8.1788 90; 90; 120	366.54	Wei Li; Michael R. Probert; Monica Kosa; Thomas D. Bennett; A. Thirumurugan; Ryan P. Burwood; Michele Parinello; Judith A. K. Howard; Anthony K. Cheetham Negative Linear Compressibility of a Metal-Organic Framework Journal of the American Chemical Society, 2012, 134, 11940-11943
4119420	CIF	Fe3 H2 O10 S2	I 41/a m d :2	5.293; 5.293; 13.0851 90; 90; 90	366.59	Chinmayee V. Subban; Mohamed Ati; Gwenaëlle Rousse; Artem M. Abakumov; Gustaaf Van Tendeloo; Raphaël Janot; Jean-Marie Tarascon Preparation, Structure, and Electrochemistry of Layered Polyanionic Hydroxysulfates: LiMSO4OH (M = Fe, Co, Mn) Electrodes for Li-Ion Batteries Journal of the American Chemical Society, 2013, 135, 3653-3661
1010094	CIF	B F4 Rb	P n m a	9.07; 5.6; 7.23 90; 90; 90	367.2	Hoard, J L; Blair, V The Crystal Structures of Rubidium and Ammonium Fluoborates Journal of the American Chemical Society, 1935, 57, 1985-1988
4118168	CIF	C2 F O2 Pb	I 4/m	4.1371; 4.1371; 21.477 90; 90; 90	367.59	Honghan Fei; Catherine H. Pham; Scott R. J. Oliver Anion Exchange of the Cationic Layered Material [Pb2F2]2+ Journal of the American Chemical Society, 2012, 134, 10729-10732
4118377	CIF	C3 H7 N O6 Zn	P 63 2 2	7.2138; 7.2138; 8.1805 90; 90; 120	368.67	Wei Li; Michael R. Probert; Monica Kosa; Thomas D. Bennett; A. Thirumurugan; Ryan P. Burwood; Michele Parinello; Judith A. K. Howard; Anthony K. Cheetham Negative Linear Compressibility of a Metal-Organic Framework Journal of the American Chemical Society, 2012, 134, 11940-11943
4106849	CIF	C3 H7 N Ni O6	P 63 2 2	7.2861; 7.2861; 8.0207 90; 90; 120	368.75	Guan-Cheng Xu; Wen Zhang; Xiao-Ming Ma; Yi-Hong Chen; Li Zhang; Hong-Ling Cai; Zhe-Ming Wang; Ren-Gen Xiong; Song Gao Coexistence of Magnetic and Electric Orderings in the Metal-Formate Frameworks of [NH4][M(HCOO)3] Journal of the American Chemical Society, 2011, 133, 14948-14951
4128558	CIF	C6 H10 Br N O	P -1	5.9616; 7.0596; 9.5102 70.172; 89.251; 79.122	369.19	Lei, Honghui; Conway, Jr, John H; Cook, Caleb C.; Rovis, Tomislav Ligand Controlled Ir-Catalyzed Regiodivergent Oxyamination of Unactivated Alkenes. Journal of the American Chemical Society, 2019, 141, 11864-11869
1011135	CIF	B F4 H4 N	P n m a	9.06; 5.64; 7.23 90; 90; 90	369.4	Hoard, J L; Blair, V The crystal structures of rubidium and ammonium fluoborates Journal of the American Chemical Society, 1935, 57, 1985-1988
4111656	CIF	C6 H6 Cu N4	P 1 21/m 1	9.0553; 7.40105; 5.59697 90; 99.4756; 90	369.98	Augusto Cingolani; Simona Galli; Norberto Masciocchi; Luciano Pandolfo; Claudio Pettinari; Angelo Sironi Sorption-Desorption Behavior of Bispyrazolato-Copper(II) 1D Coordination Polymers Journal of the American Chemical Society, 2005, 127, 6144-6145
4118376	CIF	C3 H7 N O6 Zn	P 63 2 2	7.2282; 7.2282; 8.1778 90; 90; 120	370.02	Wei Li; Michael R. Probert; Monica Kosa; Thomas D. Bennett; A. Thirumurugan; Ryan P. Burwood; Michele Parinello; Judith A. K. Howard; Anthony K. Cheetham Negative Linear Compressibility of a Metal-Organic Framework Journal of the American Chemical Society, 2012, 134, 11940-11943
4115861	CIF	Cu0.32 Dy Te2	P b c m	7.5278; 8.1269; 6.0546 90; 90; 90	370.41	Fu Qiang Huang; Paul Brazis; Carl R. Kannewurf; James A. Ibers Syntheses, Structures, Physical Properties, and Theoretical Study of LaCu0.40Te2, NdCu0.37Te2, SmCu0.34Te2, GdCu0.33Te2, and DyCu0.32Te2 Journal of the American Chemical Society, 2000, 122, 80-86
4130729	CIF	C17 H15 N O4	P 1	6.4718; 7.7276; 7.9956 68.426; 85.638; 87.899	370.76	Huo, Xiaohong; He, Rui; Zhang, Xiao; Zhang, Wanbin An Ir/Zn Dual Catalysis for Enantio- and Diastereodivergent α-Allylation of α-Hydroxyketones. Journal of the American Chemical Society, 2016, 138, 11093-11096
4116686	CIF	C12 H6 Cu6 O12	P -1	5.1085; 8.4464; 9.0987 98.298; 96.627; 104.739	370.92	Dianna M. Young; Urs Geiser; Arthur J. Schultz; H. Hau Wang Hydrothermal Synthesis of a Dense Metal-Organic Layered Framework That Contains Cu(I)-Olefinic Bonds, Cu2(O2CCHCHCO2) Journal of the American Chemical Society, 1998, 120, 1331-1332
4118375	CIF	C3 H7 N O6 Zn	P 63 2 2	7.2411; 7.2411; 8.1789 90; 90; 120	371.39	Wei Li; Michael R. Probert; Monica Kosa; Thomas D. Bennett; A. Thirumurugan; Ryan P. Burwood; Michele Parinello; Judith A. K. Howard; Anthony K. Cheetham Negative Linear Compressibility of a Metal-Organic Framework Journal of the American Chemical Society, 2012, 134, 11940-11943
4103601	CIF	C2 H6 N8 O3	P -1	6.061; 7.5528; 8.2886 79.36; 89.576; 85.918	371.96	Michael Göbel; Konstantin Karaghiosoff; Thomas M. Klapötke; Davin G. Piercey; Jörg Stierstorfer Nitrotetrazolate-2N-oxides and the Strategy of N-Oxide Introduction Journal of the American Chemical Society, 2010, 132, 17216-17226
4116806	CIF	C8 H16 F4 I2 N2	P -1	6.38; 6.808; 9.242 109.2; 96.86; 94.95	372.99	Vincenzo Amico; Stefano Valdo Meille; Eleonora Corradi; Maria Teresa Messina; Giuseppe Resnati Perfluorocarbon-Hydrocarbon Self-Assembling. 1D Infinite Chain Formation Driven by Nitrogen...Iodine Interactions Journal of the American Chemical Society, 1998, 120, 8261-8262
1010075	CIF	H4 I N	F m -3 m	7.199; 7.199; 7.199 90; 90; 90	373.1	Bartlett, G; Langmuir, I The Crystal Structure of the Ammonium Halides Above and Below the Transition Temperature Journal of the American Chemical Society, 1921, 43, 84-91
4118374	CIF	C3 H7 N O6 Zn	P 63 2 2	7.2649; 7.2649; 8.1683 90; 90; 120	373.35	Wei Li; Michael R. Probert; Monica Kosa; Thomas D. Bennett; A. Thirumurugan; Ryan P. Burwood; Michele Parinello; Judith A. K. Howard; Anthony K. Cheetham Negative Linear Compressibility of a Metal-Organic Framework Journal of the American Chemical Society, 2012, 134, 11940-11943
6000559	CIF	Au F3	P 61 2 2	5.1508; 5.1508; 16.2637 90; 90; 120	373.68	Zemva, B.; Lutar, K.; Jesih, A.; Casteel, W. J.; Wilkinson, A. P.; Cox, D. E.; Vondreele, R. B.; Borrmann, H.; Bartlett, N. Silver trifluoride - preparation, crystal-structure, some properties, and comparison with AuF3 Journal of The American Chemical Society, 1991, 113, 4192-4198
4118373	CIF	C3 H7 N O6 Zn	P 63 2 2	7.272; 7.272; 8.1678 90; 90; 120	374.06	Wei Li; Michael R. Probert; Monica Kosa; Thomas D. Bennett; A. Thirumurugan; Ryan P. Burwood; Michele Parinello; Judith A. K. Howard; Anthony K. Cheetham Negative Linear Compressibility of a Metal-Organic Framework Journal of the American Chemical Society, 2012, 134, 11940-11943
4116381	CIF	Cl2 F6 O2 Sb	P -1	5.399; 6.347; 11.518 75.73; 80.48; 81.94	375.2	Thomas Drews; Wolfram Koch; Konrad Seppelt The Cl2O2+ Cation: Preparation and Structural Investigation of Cl2O2+SbF6- and Cl2O2+Sb2F11- Journal of the American Chemical Society, 1999, 121, 4379-4384
4118372	CIF	C3 H7 N O6 Zn	P 63 2 2	7.2829; 7.2829; 8.1691 90; 90; 120	375.24	Wei Li; Michael R. Probert; Monica Kosa; Thomas D. Bennett; A. Thirumurugan; Ryan P. Burwood; Michele Parinello; Judith A. K. Howard; Anthony K. Cheetham Negative Linear Compressibility of a Metal-Organic Framework Journal of the American Chemical Society, 2012, 134, 11940-11943
4129973	CIF	C6 H2 F I N2 S	P -1	7.1942; 7.6321; 8.348 70.391; 67.906; 65.029	376.38	Shi, Qinqin; Zhang, Siyuan; Zhang, Junxiang; Oswald, Victoria F.; Amassian, Aram; Marder, Seth R.; Blakey, Simon B. KO(t)Bu-Initiated Aryl C-H Iodination: A Powerful Tool for the Synthesis of High Electron Affinity Compounds. Journal of the American Chemical Society, 2016, 138, 3946-3949
4118371	CIF	C3 H7 N O6 Zn	P 63 2 2	7.3041; 7.3041; 8.164 90; 90; 120	377.2	Wei Li; Michael R. Probert; Monica Kosa; Thomas D. Bennett; A. Thirumurugan; Ryan P. Burwood; Michele Parinello; Judith A. K. Howard; Anthony K. Cheetham Negative Linear Compressibility of a Metal-Organic Framework Journal of the American Chemical Society, 2012, 134, 11940-11943
4124652	CIF	F7 H12 N3 Si	P 4/m b m	8.04; 8.04; 5.845 90; 90; 90	377.83	Hoard, J.L.; Williams, M.B. Structures of Complex Fluorides. Ammonium Hexafluosilicate-Ammonium Fluoride, (N H4)2 Si F6 (N H4) F Journal of the American Chemical Society, 1942, 64, 633-637
4102682	CIF	C3 H7 N O6 Zn	P 63 2 2	7.3084; 7.3084; 8.1705 90; 90; 120	377.94	Guan-Cheng Xu; Xiao-Ming Ma; Li Zhang; Zhe-Ming Wang; Song Gao Disorder-Order Ferroelectric Transition in the Metal Formate Framework of [NH4][Zn(HCOO)3] Journal of the American Chemical Society, 2010, 132, 9588-9590
4106850	CIF	C3 H7 N O6 Zn	P 63 2 2	7.3084; 7.3084; 8.1705 90; 90; 120	377.94	Guan-Cheng Xu; Wen Zhang; Xiao-Ming Ma; Yi-Hong Chen; Li Zhang; Hong-Ling Cai; Zhe-Ming Wang; Ren-Gen Xiong; Song Gao Coexistence of Magnetic and Electric Orderings in the Metal-Formate Frameworks of [NH4][M(HCOO)3] Journal of the American Chemical Society, 2011, 133, 14948-14951
4115862	CIF	Cu0.33 Gd Te2	P b c m	7.567; 8.211; 6.0893 90; 90; 90	378.34	Fu Qiang Huang; Paul Brazis; Carl R. Kannewurf; James A. Ibers Syntheses, Structures, Physical Properties, and Theoretical Study of LaCu0.40Te2, NdCu0.37Te2, SmCu0.34Te2, GdCu0.33Te2, and DyCu0.32Te2 Journal of the American Chemical Society, 2000, 122, 80-86
4124306	CIF	Cu Rb Te	P n m a	6.4658; 4.376; 13.3745 90; 90; 90	378.42	Vermeer, Michael J DeVries; Zhang, Xiuwen; Trimarchi, Giancarlo; Donakowski, Martin D.; Chupas, Peter J.; Poeppelmeier, Kenneth R.; Zunger, Alex Prediction and Synthesis of Strain Tolerant RbCuTe Crystals Based on Rotation of One-Dimensional Nano Ribbons within a Three-Dimensional Inorganic Network. Journal of the American Chemical Society, 2015, 137, 11383-11390
4106847	CIF	C3 H7 Co N O6	P 63 2 2	7.3058; 7.3058; 8.1897 90; 90; 120	378.56	Guan-Cheng Xu; Wen Zhang; Xiao-Ming Ma; Yi-Hong Chen; Li Zhang; Hong-Ling Cai; Zhe-Ming Wang; Ren-Gen Xiong; Song Gao Coexistence of Magnetic and Electric Orderings in the Metal-Formate Frameworks of [NH4][M(HCOO)3] Journal of the American Chemical Society, 2011, 133, 14948-14951
4131510	CIF	C0.3 H0.7 I0.13 N0.09 Rb0.04	R 3 :R	7.272; 7.272; 7.272 84.81; 84.81; 84.81	380.1	Zhang, Wan-Ying; Tang, Yuan-Yuan; Li, Peng-Fei; Shi, Ping-Ping; Liao, Wei-Qiang; Fu, Da-Wei; Ye, Heng-Yun; Zhang, Yi; Xiong, Ren-Gen Precise Molecular Design of High-T<sub>c</sub> 3D Organic-Inorganic Perovskite Ferroelectric: [MeHdabco]RbI<sub>3</sub> (MeHdabco = N-Methyl-1,4-diazoniabicyclo[2.2.2]octane). Journal of the American Chemical Society, 2017, 139, 10897-10902
4119423	CIF	H Li Mn O5 S	P 1 21/c 1	9.61558; 5.55861; 7.54648 90; 109.505; 90	380.207	Chinmayee V. Subban; Mohamed Ati; Gwenaëlle Rousse; Artem M. Abakumov; Gustaaf Van Tendeloo; Raphaël Janot; Jean-Marie Tarascon Preparation, Structure, and Electrochemistry of Layered Polyanionic Hydroxysulfates: LiMSO4OH (M = Fe, Co, Mn) Electrodes for Li-Ion Batteries Journal of the American Chemical Society, 2013, 135, 3653-3661
4127116	CIF	Cr2 Cs Eu O8	P 1 2/c 1	9.1553; 5.4948; 7.6669 90; 98.8121; 90	381.14	Galley, Shane S.; Arico, Alexandra A.; Lee, Tsung-Han; Deng, Xiaoyu; Yao, Yong-Xin; Sperling, Joseph M.; Proust, Vanessa; Storbeck, Julia S.; Dobrosavljevic, Vladimir; Neu, Jennifer N.; Siegrist, Theo; Baumbach, Ryan E.; Albrecht-Schmitt, Thomas E; Kaltsoyannis, Nikolas; Lanatà, Nicola Uncovering the Origin of Divergence in the CsM(CrO4)2 (M = La, Pr, Nd, Sm, Eu; Am) Family through Examination of the Chemical Bonding in a Molecular Cluster and by Band Structure Analysis. Journal of the American Chemical Society, 2018
4104807	CIF	C8 H4 Fe N6 Ni	P 4/m m m	7.2574; 7.2574; 7.256 90; 90; 90	382.17	Peter D. Southon; Lang Liu; Elizabeth A. Fellows; David J. Price; Gregory J. Halder; Karena W. Chapman; Boujemaa Moubaraki; Keith S. Murray; Jean-François Létard; Cameron J. Kepert Dynamic Interplay between Spin-Crossover and Host-Guest Function in a Nanoporous Metal-Organic Framework Material Journal of the American Chemical Society, 2009, 131, 10998-11009
4104810	CIF	C8 H8 Fe N6 Ni O2	P m m m	7.2666; 7.2696; 7.2421 90; 90; 90	382.57	Peter D. Southon; Lang Liu; Elizabeth A. Fellows; David J. Price; Gregory J. Halder; Karena W. Chapman; Boujemaa Moubaraki; Keith S. Murray; Jean-François Létard; Cameron J. Kepert Dynamic Interplay between Spin-Crossover and Host-Guest Function in a Nanoporous Metal-Organic Framework Material Journal of the American Chemical Society, 2009, 131, 10998-11009
4110572	CIF	C12 H8 Ag F6 N6 P	P -1	7.284; 7.687; 7.827 65.05; 74.8; 86.85	382.67	Brandi L. Schottel; Helen T. Chifotides; Mikhail Shatruk; Abdellatif Chouai; Lisa M. Pérez; John Bacsa; Kim R. Dunbar Anion-π Interactions as Controlling Elements in Self-Assembly Reactions of Ag(I) Complexes with π-Acidic Aromatic Rings Journal of the American Chemical Society, 2006, 128, 5895-5912
9012288	CIF	B	P -4 n 2	8.73; 8.73; 5.03 90; 90; 90	383.351	Hoard, J. L.; Geller, S.; Hughes, R. E. On the structure of elementary boron Journal of the American Chemical Society, 1951, 73, 1892-1893
4101607	CIF	C7 H7 I O2	P 1 21 1	7.588; 5.816; 8.8911 90; 101.966; 90	383.854	Guo, Fenghai; Konkol, Leah C.; Thomson, Regan J. Enantioselective synthesis of biphenols from 1,4-diketones by traceless central-to-axial chirality exchange. Journal of the American Chemical Society, 2011, 133, 18-20
4126465	CIF	C7 H14 N2 O	P -1	5.4402; 7.1156; 10.9891 98.224; 101.633; 108.971	383.9	Liniger, Marc; Liu, Yiyang; Stoltz, Brian M. Sequential Ruthenium Catalysis for Olefin Isomerization and Oxidation: Application to the Synthesis of Unusual Amino Acids. Journal of the American Chemical Society, 2017
4107211	CIF	C3 H6 O2	P n m a	5.465; 6.41; 10.984 90; 90; 90	384.8	Archna Sharma; Igor Reva; Rui Fausto; Susanne Hesse; Zhifeng Xue; Martin A. Suhm; Susanta K. Nayak; R.Sathishkumar; Rumpa Pal; Tayur N. Guru Row Conformation-Changing Aggregation in Hydroxyacetone: A Combined Low-Temperature FTIR, Jet, and Crystallographic Study Journal of the American Chemical Society, 2011, 133, 20194-20207
4127883	CIF	Ba F Mn0.5 Te	C m m a	6.3205; 6.3233; 9.6379 90; 90; 90	385.19	Chen, Haijie; McClain, Rebecca; He, Jiangang; Zhang, Chi; Olding, Jack N.; Dos Reis, Roberto; Bao, Jin-Ke; Hadar, Ido; Spanopoulos, Ioannis; Malliakas, Christos D.; He, Yihui; Chung, Duck Young; Kwok, Wai-Kwong; Weiss, Emily A.; Dravid, Vinayak P.; Wolverton, Christopher; Kanatzidis, Mercouri G. Antiferromagnetic Semiconductor BaFMn<sub>0.5</sub>Te with Unique Mn Ordering and Red Photoluminescence. Journal of the American Chemical Society, 2019, 141, 17421-17430
4105793	CIF	Cr H8 N2 O8 Rb	I -4 2 m	6.9862; 6.9862; 7.9044 90; 90; 90	385.79	Raghabendra Samantaray; Ronald J. Clark; Eun S. Choi; Haidong Zhou; Naresh S. Dalal M3-x(NH4)xCrO8 (M = Na, K, Rb, Cs): A New Family of Cr5±Based Magnetic Ferroelectrics Journal of the American Chemical Society, 2011, 133, 3792-3795
4118670	CIF	Cr H8 N2 O8 Rb	I -4 2 m	6.9862; 6.9862; 7.9044 90; 90; 90	385.79	Raghabendra Samantaray; Ronald J. Clark; Eun S. Choi; Naresh S. Dalal Elucidating the Mechanism of Multiferroicity in (NH4)3Cr(O2)4 and Its Tailoring by Alkali Metal Substitution Journal of the American Chemical Society, 2012, 134, 15953-15962
4131932	CIF	C4 H14 Cl2 Cu N10 O8	P -1	6.5617; 7.526; 9.0097 111.762; 98.711; 104.197	385.81	Wurzenberger, Maximilian H. H.; Szimhardt, Norbert; Stierstorfer, Jörg Copper(II) Chlorate Complexes: The Renaissance of a Forgotten and Misjudged Energetic Anion. Journal of the American Chemical Society, 2018, 140, 3206-3209
4106845	CIF	C3 H7 Fe N O6	P 63 2 2	7.3236; 7.3236; 8.318 90; 90; 120	386.37	Guan-Cheng Xu; Wen Zhang; Xiao-Ming Ma; Yi-Hong Chen; Li Zhang; Hong-Ling Cai; Zhe-Ming Wang; Ren-Gen Xiong; Song Gao Coexistence of Magnetic and Electric Orderings in the Metal-Formate Frameworks of [NH4][M(HCOO)3] Journal of the American Chemical Society, 2011, 133, 14948-14951
4103155	CIF	F N O3 Xe	P 1 21/c 1	4.6663; 8.7995; 9.4153 90; 90.325; 90	386.6	Matthew D. Moran; David S. Brock; Hélène P. A. Mercier; Gary J. Schrobilgen Xe3OF3+, a Precursor to a Noble-Gas Nitrate; Syntheses and Structural Characterizations of FXeONO2, XeF2.HNO3, and XeF2.N2O4 Journal of the American Chemical Society, 2010, 132, 13823-13839
4127115	CIF	Cr2 Cs O8 Sm	P 1 2/c 1	9.1977; 5.5221; 7.7074 90; 98.818; 90	386.84	Galley, Shane S.; Arico, Alexandra A.; Lee, Tsung-Han; Deng, Xiaoyu; Yao, Yong-Xin; Sperling, Joseph M.; Proust, Vanessa; Storbeck, Julia S.; Dobrosavljevic, Vladimir; Neu, Jennifer N.; Siegrist, Theo; Baumbach, Ryan E.; Albrecht-Schmitt, Thomas E; Kaltsoyannis, Nikolas; Lanatà, Nicola Uncovering the Origin of Divergence in the CsM(CrO4)2 (M = La, Pr, Nd, Sm, Eu; Am) Family through Examination of the Chemical Bonding in a Molecular Cluster and by Band Structure Analysis. Journal of the American Chemical Society, 2018
4112257	CIF	C8 H8 O4	P -1	8.6023; 8.889; 5.287 96.305; 105.636; 87.323	386.9	Shinji Nomura; Takahito Itoh; Hirofumi Nakasho; Takahiro Uno; Masataka Kubo; Kazuki Sada; Katsunari Inoue; Mikiji Miyata Crystal Structures and Topochemical Polymerizations of 7,7,8,8-Tetrakis(alkoxycarbonyl)quinodimethanes Journal of the American Chemical Society, 2004, 126, 2035-2041
4103703	CIF	Ba F4 Mn	C m c 21	4.237; 15.17; 6.0214 90; 90; 90	387	Sun Woo Kim; Hong Young Chang; P. Shiv Halasyamani Selective Pure-Phase Synthesis of the Multiferroic BaMF4 (M = Mg, Mn, Co, Ni, and Zn) Family Journal of the American Chemical Society, 2010, 132, 17684-17685
9012309	CIF	B	P 42/n n m :1	8.74; 8.74; 5.068 90; 90; 90	387.132	Hoard, J. L.; Hughes, R. E.; Sands, D. E. The structure of tetragonal boron Sample: needle III Journal of the American Chemical Society, 1958, 80, 4507-4515
4127111	CIF	Am Cr2 Cs O8	P 1 2/c 1	9.1759; 5.5211; 7.7323 90; 98.691; 90	387.23	Galley, Shane S.; Arico, Alexandra A.; Lee, Tsung-Han; Deng, Xiaoyu; Yao, Yong-Xin; Sperling, Joseph M.; Proust, Vanessa; Storbeck, Julia S.; Dobrosavljevic, Vladimir; Neu, Jennifer N.; Siegrist, Theo; Baumbach, Ryan E.; Albrecht-Schmitt, Thomas E; Kaltsoyannis, Nikolas; Lanatà, Nicola Uncovering the Origin of Divergence in the CsM(CrO4)2 (M = La, Pr, Nd, Sm, Eu; Am) Family through Examination of the Chemical Bonding in a Molecular Cluster and by Band Structure Analysis. Journal of the American Chemical Society, 2018
4119595	CIF	Cu3 Fe4 O12 Y	P n -3 :2	7.2916; 7.2916; 7.2916 90; 90; 90	387.676	Hidenobu Etani; Ikuya Yamada; Kenya Ohgushi; Naoaki Hayashi; Yoshihiro Kusano; Masaichiro Mizumaki; Jungeun Kim; Naruki Tsuji; Ryoji Takahashi; Norimasa Nishiyama; Toru Inoue; Tetsuo Irifune; Mikio Takano Suppression of Intersite Charge Transfer in Charge-Disproportionated Perovskite YCu3Fe4O12 Journal of the American Chemical Society, 2013, 135, 6100-6106
4105292	CIF HKL	Cu In Se2	I -4 2 d	5.7937; 5.7937; 11.554 90; 90; 90	387.8	Alfred J. Wooten; Donald J. Werder; Darrick J. Williams; Joanna L. Casson; Jennifer A. Hollingsworth Solution-Liquid-Solid Growth of Ternary Cu-In-Se Semiconductor Nanowires from Multiple- and Single-Source Precursors Journal of the American Chemical Society, 2009, 131, 16177-16188
4115865	CIF	Cu0.34 Sm Te2	P b c m	7.6003; 8.3085; 6.1412 90; 90; 90	387.8	Fu Qiang Huang; Paul Brazis; Carl R. Kannewurf; James A. Ibers Syntheses, Structures, Physical Properties, and Theoretical Study of LaCu0.40Te2, NdCu0.37Te2, SmCu0.34Te2, GdCu0.33Te2, and DyCu0.32Te2 Journal of the American Chemical Society, 2000, 122, 80-86
4105294	CIF HKL	Cu In Se2	I -4 2 d	5.7852; 5.7852; 11.5964 90; 90; 90	388.11	Alfred J. Wooten; Donald J. Werder; Darrick J. Williams; Joanna L. Casson; Jennifer A. Hollingsworth Solution-Liquid-Solid Growth of Ternary Cu-In-Se Semiconductor Nanowires from Multiple- and Single-Source Precursors Journal of the American Chemical Society, 2009, 131, 16177-16188
4105420	CIF	In0.37 Mn0.63 O3 Y	P 63 c m	6.1709; 6.1709; 11.77 90; 90; 120	388.15	Andrew E. Smith; Hiroshi Mizoguchi; Kris Delaney; Nicola A. Spaldin; Arthur W. Sleight; M. A. Subramanian Mn3+ in Trigonal Bipyramidal Coordination: A New Blue Chromophore Journal of the American Chemical Society, 2009, 131, 17084-17086
4105347	CIF HKL	Cu In Se2	I -4 2 d	5.7876; 5.7876; 11.6045 90; 90; 90	388.71	Alfred J. Wooten; Donald J. Werder; Darrick J. Williams; Joanna L. Casson; Jennifer A. Hollingsworth Solution-Liquid-Solid Growth of Ternary Cu-In-Se Semiconductor Nanowires from Multiple- and Single-Source Precursors Journal of the American Chemical Society, 2009, 131, 16177-16188
4110139	CIF	C7 H2 Br F4 N O	P -1	4.2896; 5.9991; 15.3706 80.976; 84.419; 88.344	388.76	Christer B. Aakeröy; Meg Fasulo; Nate Schultheiss; John Desper; Curtis Moore Structural Competition between Hydrogen Bonds and Halogen Bonds Journal of the American Chemical Society, 2007, 129, 13772-13773
4108794	CIF	C19 H16 N2 O S	P 1	4.4875; 6.9458; 12.8851 75.995; 87.823; 86.401	388.8	Madhu Ganesh; Daniel Seidel Catalytic Enantioselective Additions of Indoles to Nitroalkenes Journal of the American Chemical Society, 2008, 130, 16464-16465
4124672	CIF	Cl5 Sb	P 63/m m c	7.49; 7.49; 8.01 90; 90; 120	389.159	Ohlberg, S.M. The crystal structure of antimony pentachloride at -30 C Journal of the American Chemical Society, 1959, 81, 811-813
4119596	CIF	Cu3 Fe4 O12 Y	I m -3	7.3077; 7.3077; 7.3077 90; 90; 90	390.249	Hidenobu Etani; Ikuya Yamada; Kenya Ohgushi; Naoaki Hayashi; Yoshihiro Kusano; Masaichiro Mizumaki; Jungeun Kim; Naruki Tsuji; Ryoji Takahashi; Norimasa Nishiyama; Toru Inoue; Tetsuo Irifune; Mikio Takano Suppression of Intersite Charge Transfer in Charge-Disproportionated Perovskite YCu3Fe4O12 Journal of the American Chemical Society, 2013, 135, 6100-6106
4110963	CIF	C Al Cl4 Cu O	P -1	6.8752; 7.0092; 8.7362 81.798; 69.646; 85.723	390.53	Michael D. Capracotta; Roger M. Sullivan; James D. Martin Sorptive Reconstruction of CuMCl4 (M = Al and Ga) upon Small-Molecule Binding and the Competitive Binding of CO and Ethylene Journal of the American Chemical Society, 2006, 128, 13463-13473
4110965	CIF HKL	C Cl4 Cu Ga O	P -1	6.8769; 7.0155; 8.7594 80.998; 69.454; 85.731	390.75	Michael D. Capracotta; Roger M. Sullivan; James D. Martin Sorptive Reconstruction of CuMCl4 (M = Al and Ga) upon Small-Molecule Binding and the Competitive Binding of CO and Ethylene Journal of the American Chemical Society, 2006, 128, 13463-13473
4102127	CIF	C14 H18 Cl2 N2 Pd	P -1	7.7112; 8.0808; 8.0888 117.461; 113.466; 93.565	391.1	Bo Qian; Shengmei Guo; Jianping Shao; Qiming Zhu; Lei Yang; Chungu Xia; Hanmin Huang Palladium-Catalyzed Benzylic Addition of 2-Methyl Azaarenes to N-Sulfonyl Aldimines via C-H Bond Activation Journal of the American Chemical Society, 2010, 132, 3650-3651
4125285	CIF	B Bi3 O9 Te	P 63	8.751; 8.751; 5.8981 90; 90; 120	391.16	Xia, Mingjun; Jiang, Xingxing; Lin, Zheshuai; Li, Rukang "All-Three-in-One": A New Bismuth-Tellurium-Borate Bi3TeBO9 Exhibiting Strong Second Harmonic Generation Response. Journal of the American Chemical Society, 2016, 138, 14190-14193
4127110	CIF	Am Cr2 Cs O8	P -1	5.8341; 7.2548; 9.786 73.026; 88.581; 81.081	391.27	Galley, Shane S.; Arico, Alexandra A.; Lee, Tsung-Han; Deng, Xiaoyu; Yao, Yong-Xin; Sperling, Joseph M.; Proust, Vanessa; Storbeck, Julia S.; Dobrosavljevic, Vladimir; Neu, Jennifer N.; Siegrist, Theo; Baumbach, Ryan E.; Albrecht-Schmitt, Thomas E; Kaltsoyannis, Nikolas; Lanatà, Nicola Uncovering the Origin of Divergence in the CsM(CrO4)2 (M = La, Pr, Nd, Sm, Eu; Am) Family through Examination of the Chemical Bonding in a Molecular Cluster and by Band Structure Analysis. Journal of the American Chemical Society, 2018
9012310	CIF	B	P 42/n n m :1	8.771; 8.771; 5.088 90; 90; 90	391.422	Hoard, J. L.; Hughes, R. E.; Sands, D. E. The structure of tetragonal boron Sample: plate Journal of the American Chemical Society, 1958, 80, 4507-4515
4119597	CIF	Cu3 Fe4 O12 Y	I m -3	7.3227; 7.3227; 7.3227 90; 90; 90	392.657	Hidenobu Etani; Ikuya Yamada; Kenya Ohgushi; Naoaki Hayashi; Yoshihiro Kusano; Masaichiro Mizumaki; Jungeun Kim; Naruki Tsuji; Ryoji Takahashi; Norimasa Nishiyama; Toru Inoue; Tetsuo Irifune; Mikio Takano Suppression of Intersite Charge Transfer in Charge-Disproportionated Perovskite YCu3Fe4O12 Journal of the American Chemical Society, 2013, 135, 6100-6106
4105790	CIF	Cr H12 N3 O8	I -4 2 m	6.9951; 6.9951; 8.028 90; 90; 90	392.82	Raghabendra Samantaray; Ronald J. Clark; Eun S. Choi; Haidong Zhou; Naresh S. Dalal M3-x(NH4)xCrO8 (M = Na, K, Rb, Cs): A New Family of Cr5±Based Magnetic Ferroelectrics Journal of the American Chemical Society, 2011, 133, 3792-3795
4118667	CIF	Cr H12 N3 O8	I -4 2 m	6.9951; 6.9951; 8.028 90; 90; 90	392.82	Raghabendra Samantaray; Ronald J. Clark; Eun S. Choi; Naresh S. Dalal Elucidating the Mechanism of Multiferroicity in (NH4)3Cr(O2)4 and Its Tailoring by Alkali Metal Substitution Journal of the American Chemical Society, 2012, 134, 15953-15962
4105396	CIF	C9 H7 Br O2	P 1	6.296; 6.743; 9.347 95.088; 93.518; 91.218	394.37	Pingfan Li; Hisashi Yamamoto Lewis Acid Catalyzed Inverse-Electron-Demand Diels-Alder Reaction of Tropones Journal of the American Chemical Society, 2009, 131, 16628-16629
4102533	CIF	C16 H8 Cl2 N6 Ni O4	P -1	6.31493; 3.6201; 18.4226 94.855; 109.926; 89.246	394.46	Norberto Masciocchi; Simona Galli; Valentina Colombo; Angelo Maspero; Giovanni Palmisano; Behnam Seyyedi; Carlo Lamberti; Silvia Bordiga Cubic Octanuclear Ni(II) Clusters in Highly Porous Polypyrazolyl-Based Materials Journal of the American Chemical Society, 2010, 132, 7902-7904
4130305	CIF	C19 H21 N O3	P 1	6.7858; 7.7709; 8.1797 112.386; 91.911; 96.499	394.89	Hayashi, Masaki; Bachman, Shoshana; Hashimoto, Satoshi; Eichman, Chad C.; Stoltz, Brian M. Ni-Catalyzed Enantioselective C-Acylation of α-Substituted Lactams. Journal of the American Chemical Society, 2016, 138, 8997-9000
4131686	CIF	C20 H16 N2 O2	P -1	4.8473; 5.199; 15.806 92.536; 92.576; 95.768	395.43	Jordan, Robert S.; Li, Yolanda L.; Lin, Cheng-Wei; McCurdy, Ryan D.; Lin, Janice B.; Brosmer, Jonathan L.; Marsh, Kristofer L.; Khan, Saeed I.; Houk, K. N.; Kaner, Richard B.; Rubin, Yves Synthesis of N = 8 Armchair Graphene Nanoribbons from Four Distinct Polydiacetylenes. Journal of the American Chemical Society, 2017, 139, 15878-15890
4127114	CIF	Cr2 Cs Nd O8	P 1 2/c 1	9.244; 5.5676; 7.795 90; 98.785; 90	396.48	Galley, Shane S.; Arico, Alexandra A.; Lee, Tsung-Han; Deng, Xiaoyu; Yao, Yong-Xin; Sperling, Joseph M.; Proust, Vanessa; Storbeck, Julia S.; Dobrosavljevic, Vladimir; Neu, Jennifer N.; Siegrist, Theo; Baumbach, Ryan E.; Albrecht-Schmitt, Thomas E; Kaltsoyannis, Nikolas; Lanatà, Nicola Uncovering the Origin of Divergence in the CsM(CrO4)2 (M = La, Pr, Nd, Sm, Eu; Am) Family through Examination of the Chemical Bonding in a Molecular Cluster and by Band Structure Analysis. Journal of the American Chemical Society, 2018
4115864	CIF	Cu0.37 Nd Te2	P b c m	7.6349; 8.398; 6.1838 90; 90; 90	396.49	Fu Qiang Huang; Paul Brazis; Carl R. Kannewurf; James A. Ibers Syntheses, Structures, Physical Properties, and Theoretical Study of LaCu0.40Te2, NdCu0.37Te2, SmCu0.34Te2, GdCu0.33Te2, and DyCu0.32Te2 Journal of the American Chemical Society, 2000, 122, 80-86
4106843	CIF	C3 H7 Mn N O6	P 63 2 2	7.3622; 7.3622; 8.4885 90; 90; 120	398.45	Guan-Cheng Xu; Wen Zhang; Xiao-Ming Ma; Yi-Hong Chen; Li Zhang; Hong-Ling Cai; Zhe-Ming Wang; Ren-Gen Xiong; Song Gao Coexistence of Magnetic and Electric Orderings in the Metal-Formate Frameworks of [NH4][M(HCOO)3] Journal of the American Chemical Society, 2011, 133, 14948-14951
4130017	CIF	C4 H4 Cu N4 O6	P m n a	6.70122; 5.11854; 11.63508 90; 90; 90	399.089	Dos Santos, Leonardo H. R.; Lanza, Arianna; Barton, Alyssa M.; Brambleby, Jamie; Blackmore, William J. A.; Goddard, Paul A.; Xiao, Fan; Williams, Robert C.; Lancaster, Tom; Pratt, Francis L.; Blundell, Stephen J.; Singleton, John; Manson, Jamie L.; Macchi, Piero Experimental and Theoretical Electron Density Analysis of Copper Pyrazine Nitrate Quasi-Low-Dimensional Quantum Magnets. Journal of the American Chemical Society, 2016, 138, 2280-2291
4132050	CIF	C2 H10 I2 N2	I 1 2/m 1	15.54; 5.0795; 5.0964 90; 96.032; 90	400.06	Spanopoulos, Ioannis; Ke, Weijun; Stoumpos, Constantinos C.; Schueller, Emily C.; Kontsevoi, Oleg Y.; Seshadri, Ram; Kanatzidis, Mercouri G. Unraveling the Chemical Nature of the 3D "Hollow" Hybrid Halide Perovskites. Journal of the American Chemical Society, 2018, 140, 5728-5742
4115838	CIF	Bi8 I Ni8 S	P 4	9.774; 9.774; 4.197 90; 90; 90	400.94	Alexey I. Baranov; Lars A. Kloo; Andrei V. Olenev; Boris A. Popovkin; Anatolii I. Romanenko; Andrei V. Shevelkov Unique Metallic Wires in a Novel Quasi-1D Compound. Synthesis, Crystal and Electronic Structure, and Properties of Ni8Bi8SI Journal of the American Chemical Society, 2001, 123, 12375-12379
4131509	CIF	C7 H16 I3 N2 Rb	P 4 3 2	7.3827; 7.3827; 7.3827 90; 90; 90	402.39	Zhang, Wan-Ying; Tang, Yuan-Yuan; Li, Peng-Fei; Shi, Ping-Ping; Liao, Wei-Qiang; Fu, Da-Wei; Ye, Heng-Yun; Zhang, Yi; Xiong, Ren-Gen Precise Molecular Design of High-T<sub>c</sub> 3D Organic-Inorganic Perovskite Ferroelectric: [MeHdabco]RbI<sub>3</sub> (MeHdabco = N-Methyl-1,4-diazoniabicyclo[2.2.2]octane). Journal of the American Chemical Society, 2017, 139, 10897-10902
4105794	CIF	Cr Cs H8 N2 O8	I -4 2 m	7.0386; 7.0386; 8.1748 90; 90; 90	405	Raghabendra Samantaray; Ronald J. Clark; Eun S. Choi; Haidong Zhou; Naresh S. Dalal M3-x(NH4)xCrO8 (M = Na, K, Rb, Cs): A New Family of Cr5±Based Magnetic Ferroelectrics Journal of the American Chemical Society, 2011, 133, 3792-3795
4118671	CIF	Cr Cs H8 N2 O8	I -4 2 m	7.0386; 7.0386; 8.1748 90; 90; 90	405	Raghabendra Samantaray; Ronald J. Clark; Eun S. Choi; Naresh S. Dalal Elucidating the Mechanism of Multiferroicity in (NH4)3Cr(O2)4 and Its Tailoring by Alkali Metal Substitution Journal of the American Chemical Society, 2012, 134, 15953-15962
4125775	CIF	C14 H26 Fe O6	P -1	5.2765; 8.7572; 9.3297 75.803; 82.097; 76.752	405.3	Lo, Julian C.; Kim, Dongyoung; Pan, Chung-Mao; Edwards, Jacob T.; Yabe, Yuki; Gui, Jinghan; Qin, Tian; Gutiérrez, Sara; Giacoboni, Jessica; Smith, Myles W.; Holland, Patrick L.; Baran, Phil S. Fe-Catalyzed C-C Bond Construction from Olefins via Radicals. Journal of the American Chemical Society, 2017, 139, 2484-2503
4123010	CIF	As2 Ba0.84 Fe2 K0.16	F m m m	5.5864; 5.5564; 13.061 90; 90; 90	405.42	Zaikina, Julia V.; Batuk, Maria; Abakumov, Artem M.; Navrotsky, Alexandra; Kauzlarich, Susan M. Facile Synthesis of Ba1-xKxFe2As2 Superconductors via Hydride Route. Journal of the American Chemical Society, 2014, 141121132150009
4123009	CIF	As2 Ba Fe2	F m m m	5.6139; 5.5746; 12.9594 90; 90; 90	405.568	Zaikina, Julia V.; Batuk, Maria; Abakumov, Artem M.; Navrotsky, Alexandra; Kauzlarich, Susan M. Facile Synthesis of Ba1-xKxFe2As2 Superconductors via Hydride Route. Journal of the American Chemical Society, 2014, 141121132150009
4118169	CIF	C5 H6 F2 O4 Pb2	I 4/m	4.116; 4.116; 24.003 90; 90; 90	406.6	Honghan Fei; Catherine H. Pham; Scott R. J. Oliver Anion Exchange of the Cationic Layered Material [Pb2F2]2+ Journal of the American Chemical Society, 2012, 134, 10729-10732
4108981	CIF	C12 H18 N4 O6 U	P -1	7.4534; 7.9041; 7.9896 106.47; 93.962; 113.016	406.72	Keith E. Gutowski; Violina A. Cocalia; Scott T. Griffin; Nicholas J. Bridges; David A. Dixon; Robin D. Rogers Interactions of 1-Methylimidazole with UO2(CH3CO2)2 and UO2(NO3)2: Structural, Spectroscopic, and Theoretical Evidence for Imidazole Binding to the Uranyl Ion Journal of the American Chemical Society, 2007, 129, 526-536
4112293	CIF	C6 H6 I4 Ir2 O4	P -1	6.693; 7.705; 8.731 103.18; 111.12; 90.38	406.99	Anthony Haynes; Peter M. Maitlis; George E. Morris; Glenn J. Sunley; Harry Adams; Peter W. Badger; Craig M. Bowers; David B. Cook; Paul I. P. Elliott; Talit Ghaffar; Helena Green; Tim R. Griffin; Marc Payne; Jean M. Pearson; Michael J. Taylor; Paul W. Vickers; Rob J. Watt Promotion of Iridium-Catalyzed Methanol Carbonylation: Mechanistic Studies of the Cativa Process Journal of the American Chemical Society, 2004, 126, 2847-2861
1008130	CIF	K O4 Ru	I 41/a :1	5.609; 5.609; 12.991 90; 90; 90	408.7	Silverman, M D; Levy, H A Crystal Structure of Potassium Perruthenate, K Ru O~4~ Journal of the American Chemical Society, 1954, 76, 3317-3319
4119048	CIF	C2 H6 N8 O5	P -1	5.6251; 7.8446; 9.7402 76.794; 89.114; 77.979	409.03	Thomas M. Klapötke; Christian Petermayer; Davin G. Piercey; Jörg Stierstorfer 1,3-Bis(nitroimido)-1,2,3-triazolate Anion, the N-Nitroimide Moiety, and the Strategy of Alternating Positive and Negative Charges in the Design of Energetic Materials Journal of the American Chemical Society, 2012, 134, 20827-20836
4107673	CIF	C6 H3 Cl F5 N	P -1	5.1416; 6.2569; 13.042 95.776; 96.975; 98.148	409.28	Markus Albrecht; Claudia Wessel; Marita de Groot; Kari Rissanen; Arne Lüchow Structural Versatility of Anion-π Interactions in Halide Salts with Pentafluorophenyl Substituted Cations Journal of the American Chemical Society, 2008, 130, 4600-4601
4115315	CIF	Ba3 Li O9 Ru2	P 63/m m c	5.782; 5.782; 14.149 90; 90; 120	409.65	Katharine E. Stitzer; Mark D. Smith; William R. Gemmill; Hans-Conrad zur Loye Novel Mixed-Valent (V/VI) Triple Perovskite Ruthenates: Observation of a Complex Low-Temperature Structural and Magnetic Transition Journal of the American Chemical Society, 2002, 124, 13877-13885
4121486	CIF	C7 H5 Cl2 N3	P -1	4.0955; 9.3869; 10.9006 92.236; 98.986; 97.468	409.66	Shannon, D. Alexander; Banerjee, Ranjan; Webster, Elizabeth R.; Bak, Daniel W.; Wang, Chu; Weerapana, Eranthie Investigating the proteome reactivity and selectivity of aryl halides. Journal of the American Chemical Society, 2014, 136, 3330-3333
4124104	CIF	Sm2 Te4.9	P 1	4.3392; 4.3483; 21.8438 90; 95.679; 90	410.129	Malliakas, C.D.; Iavarone, M.; Fedor, J.; Kanatzidis, M.G. Coexistence and coupling of two distinct charge density waves in Sm2 Te5 Journal of the American Chemical Society, 2008, 130, 3310-3312
4113583	CIF	C10 H19 Cl N2 O12	P -1	5.5253; 7.169; 10.823 81.321; 88.518; 76.042	411.3	Leif Häggman; Cecilia Lindblad; Hans Oskarsson; Ann-Sofi Ullström; Ingmar Persson The Influence of Short Strong Hydrogen Bonding on the Structure and the Physicochemical Properties of Alkyl-N-iminodiacetic Acids in Solid State and Aqueous Systems Journal of the American Chemical Society, 2003, 125, 3631-3641
4120169	CIF HKL	C10 H10 O2	P 1 21 1	7.3733; 6.0822; 9.3401 90; 100.71; 90	411.57	Javier Izquierdo; Ane Orue; Karl A. Scheidt A Dual Lewis Base Activation Strategy for Enantioselective Carbene-Catalyzed Annulations Journal of the American Chemical Society, 2013, 135, 10634-10637
4100941	CIF	C10 H10 Cu3 Mo2 N2 O10	P -1	5.5199; 5.6912; 13.456 83.015; 85.442; 79.488	411.82	Shores, M. P.; Bartlett, B. M.; Nocera, D. G. Spin-Frustrated Organic-Inorganic Hybrids of Lindgrenite Journal of the American Chemical Society, 2005, 127, 17986-17987
4104265	CIF	C5 H5 Cl3 Ti	P 1 21/m 1	6.589; 10.395; 6.6896 90; 115.963; 90	411.9	Aaron J. Rossini; Ryan W. Mills; Graham A. Briscoe; Erin L. Norton; Stephen J. Geier; Ivan Hung; Shaohui Zheng; Jochen Autschbach; Robert W. Schurko Solid-State Chlorine NMR of Group IV Transition Metal Organometallic Complexes Journal of the American Chemical Society, 2009, 131, 3317-3330
4134617	CIF	C3 H4 N8 O4	P -1	7.338; 7.4214; 8.9759 92.332; 102.352; 118.864	412.21	Tang, Yongxing; Huang, Wei; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean'ne M. Enforced Planar FOX-7-like Molecules: A Strategy for Thermally Stable and Insensitive π-Conjugated Energetic Materials. Journal of the American Chemical Society, 2020
4115443	CIF	Ga Sb2 Sm	C 2 2 21	4.3087; 22.093; 4.3319 90; 90; 90	412.36	Allison M. Mills; Arthur Mar Layered Rare-Earth Gallium Antimonides REGaSb2 (RE= La-Nd, Sm) Journal of the American Chemical Society, 2001, 123, 1151-1158
4116727	CIF	C10 H8 F2 O2	P -1	6.0559; 6.5745; 10.593 91.74; 101.801; 91.687	412.38	Hermann Irngartinger; Stefan Strack Electron Density Distribution in a 1,2-Difluorinated Cubane Derivative Journal of the American Chemical Society, 1998, 120, 5818-5819
4110928	CIF	Cl H7 N2 O2	P 1 21/c 1	7.2167; 8.1338; 7.0381 90; 92.345; 90	412.785	Anthony J. Kirby; John E. Davies; Tiago A. S. Brandão; Pedro F. da Silva; Willian R. Rocha; Faruk Nome Hydroxylamine as an Oxygen Nucleophile. Structure and Reactivity of Ammonia Oxide Journal of the American Chemical Society, 2006, 128, 12374-12375
4110781	CIF	C18 H4 F4 N4 S4	P -1	3.855; 6.64; 16.61 81.55; 86.1; 79.42	413	Naraso; Jun-ichi Nishida; Daisuke Kumaki; Shizuo Tokito; Yoshiro Yamashita High Performance n- and p-Type Field-Effect Transistors Based on Tetrathiafulvalene Derivatives Journal of the American Chemical Society, 2006, 128, 9598-9599
4128746	CIF	C11 H10 O2	P 1 21 1	5.5659; 9.7305; 7.6693 90; 92.853; 90	414.847	Chandgude, Ajay L.; Ren, Xinkun; Fasan, Rudi Stereodivergent Intramolecular Cyclopropanation Enabled by Engineered Carbene Transferases. Journal of the American Chemical Society, 2019, 141, 9145-9150
4101734	CIF	C2 H7 O8 P2 Yb	P -1	5.3097; 6.79; 12.031 80.49; 81.694; 77.851	415.49	Shi, F. N.; Cunha-Silva, L.; Ferreira, R. A. Sa; Mafra, L.; Trindade, T.; Carlos, L. D.; Paz, F. A. Almeida; Rocha, J. Interconvertable modular framework and layered lanthanide(III)-etidronic acid coordination polymers. Journal of the American Chemical Society, 2008, 130, 150-167
4115863	CIF	Cu0.4 La Te2	P b c m	7.7063; 8.5882; 6.3115 90; 90; 90	417.72	Fu Qiang Huang; Paul Brazis; Carl R. Kannewurf; James A. Ibers Syntheses, Structures, Physical Properties, and Theoretical Study of LaCu0.40Te2, NdCu0.37Te2, SmCu0.34Te2, GdCu0.33Te2, and DyCu0.32Te2 Journal of the American Chemical Society, 2000, 122, 80-86
4107826	CIF	C6 H4 Br2 O2 Se	P 1 n 1	4.015; 11.236; 9.332 90; 95.66; 90	418.94	Asit Patra; Yair H. Wijsboom; Sanjio S. Zade; Mao Li; Yana Sheynin; Gregory Leitus; Michael Bendikov Poly(3,4-ethylenedioxyselenophene) Journal of the American Chemical Society, 2008, 130, 6734-6736
4104385	CIF	I6 Na2 O18 Ti	P 63	9.649; 9.649; 5.198 90; 90; 120	419.1	Hong-Young Chang; Sang-Hwan Kim; Kang Min Ok; P. Shiv Halasyamani Polar or Nonpolar? A+ Cation Polarity Control in A2Ti(IO3)6 (A = Li, Na, K, Rb, Cs, Tl) Journal of the American Chemical Society, 2009, 131, 6865-6873
4103911	CIF	C3 H12 B N	R 3 m :H	9.0792; 9.0792; 5.8922 90; 90; 120	420.63	Simon Aldridge; Anthony J. Downs; Christina Y. Tang; Simon Parsons; Michael C. Clarke; Russell D. L. Johnstone; Heather E. Robertson; David W. H. Rankin; Derek A. Wann Structures and Aggregation of the Methylamine-Borane Molecules, MenH3-nN.BH3 (n= 1-3), Studied by X-ray Diffraction, Gas-Phase Electron Diffraction, and Quantum Chemical Calculations Journal of the American Chemical Society, 2009, 131, 2231-2243
1010203	CIF	F2 I K O2	P c a 21	8.38; 5.97; 8.41 90; 90; 90	420.7	Helmholz, L; Rogers, M T The Crystal Structure of Potassium Fluoroiodate, K I O~2~ F~2~ Journal of the American Chemical Society, 1940, 62, 1537-1542
4124310	CIF	C11 H10 O2	P -1	6.8381; 7.5909; 8.7535 79.408; 78.421; 72.627	421.07	Metternich, Jan B.; Gilmour, Ryan A Bio-Inspired, Catalytic E →Z Isomerization of Activated Olefins. Journal of the American Chemical Society, 2015, 137, 11254-11257
4103814	CIF HKL	C9 H6 Cr O3	P 1 21/m 1	6.023; 10.9397; 6.5172 90; 100.728; 90	421.912	Louis J. Farrugia; Cameron Evans; Dieter Lentz; Max Roemer The QTAIM Approach to Chemical Bonding Between Transition Metals and Carbocyclic Rings: A Combined Experimental and Theoretical Study of (η5-C5H5)Mn(CO)3, (η6-C6H6)Cr(CO)3, and (E)-{(η5-C5H4)CF=CF(η5-C5H4)}(η5-C5H5)2Fe2 Journal of the American Chemical Society, 2009, 131, 1251-1268
4103825	CIF	Br3 Tc	P m m n :2	11.0618; 5.9755; 6.3873 90; 90; 90	422.2	Frederic Poineau; Efrain E. Rodriguez; Paul M. Forster; Alfred P. Sattelberger; Anthony K. Cheetham; Kenneth R. Czerwinski Preparation of the Binary Technetium Bromides: TcBr3 and TcBr4 Journal of the American Chemical Society, 2009, 131, 910-911
4124173	CIF	C18 H14 Br2 O4	P -1	7.3612; 7.8256; 8.1466 79.735; 66.523; 84.834	423.46	Marshall, Ross J.; Griffin, Sarah L.; Wilson, Claire; Forgan, Ross S. Single-Crystal to Single-Crystal Mechanical Contraction of Metal-Organic Frameworks through Stereoselective Postsynthetic Bromination. Journal of the American Chemical Society, 2015, 137, 9527-9530
4104410	CIF	C18 H12 Au S12	P -1	5.7645; 6.5657; 11.591 86.318; 94.352; 102.41	426.69	Yoshinori Okano; Biao Zhou; Hishashi Tanaka; Takafumi Adachi; Yasuo Ohishi; Masaki Takata; Shinobu Aoyagi; Eiji Nishibori; Makoto Sakata; Akiko Kobayashi; Hayao Kobayashi High-Pressure (up to 10.7 GPa) Crystal Structure of Single-Component Molecular Metal [Au(tmdt)2] Journal of the American Chemical Society, 2009, 131, 7169-7174
4122208	CIF	C4 H12 Br F2 N O3	P 4/n m m :2	8.5718; 8.5718; 5.8117 90; 90; 90	427.02	Lehmann, John F.; Schrobilgen, Gary J. Synthesis and characterization of salts containing the BrO(3)F(2)(-) anion; a rare example of a bromine(VII) species. Journal of the American Chemical Society, 2005, 127, 9416-9427
4102501	CIF	C10 H10 N2	P 1 21 1	5.5395; 8.7722; 8.7887 90; 90.678; 90	427.04	Sergey I. Druzhinin; Peter Mayer; Dietmar Stalke; Rixa von Bülow; Mathias Noltemeyer; Klaas A. Zachariasse Intramolecular Charge Transfer with 1-tert-Butyl-6-cyano-1,2,3,4-tetrahydroquinoline (NTC6) and Other Aminobenzonitriles. A Comparison of Experimental Vapor Phase Spectra and Crystal Structures with Calculations Journal of the American Chemical Society, 2010, 132, 7730-7744
4130314	CIF	C10 H8 F2 O2	P 1	5.4814; 8.5363; 10.1397 71.243; 75.321; 76.523	428.59	Borrajo-Calleja, Gustavo M; Bizet, Vincent; Mazet, Clément Palladium-Catalyzed Enantioselective Intermolecular Carboetherification of Dihydrofurans. Journal of the American Chemical Society, 2016, 138, 4014-4017
4110938	CIF HKL	Co0.75 Fe0.75 La0.5 O3.78 Sr1.5	I 4/m m m	3.82416; 3.82416; 29.3269 90; 90; 90	428.88	Amy Bowman; Mathieu Allix; Denis Pelloquin; Matthew J. Rosseinsky Three-Coordinate Metal Centers in Extended Transition Metal Oxides Journal of the American Chemical Society, 2006, 128, 12606-12607
4117336	CIF	H12 N8 Ni O6	P -3 c 1	8.117; 8.117; 7.531 90; 90; 120	429.7	Oleksandr S. Bushuyev; Preston Brown; Amitesh Maiti; Richard H. Gee; Geneva R. Peterson; Brandon L. Weeks; Louisa J. Hope-Weeks Ionic Polymers as a New Structural Motif for High-Energy-Density Materials Journal of the American Chemical Society, 2012, 134, 1422-1425
4115316	CIF	Ba3 Na O9 Ru2	P 63/m m c	5.8729; 5.8729; 14.4676 90; 90; 120	432.15	Katharine E. Stitzer; Mark D. Smith; William R. Gemmill; Hans-Conrad zur Loye Novel Mixed-Valent (V/VI) Triple Perovskite Ruthenates: Observation of a Complex Low-Temperature Structural and Magnetic Transition Journal of the American Chemical Society, 2002, 124, 13877-13885
4124453	CIF	C4 N4 Pt Tl2	P 1 21/n 1	6.325; 7.386; 9.581 90; 104.92; 90	432.5	Nagle, J.K.; Olmstead, M.M.; Balch, A.L. Tl2 Pt (C N)4: A Noncolumnar Luminescent Form of (Pt (C N)4)(2-) containing Pt-Tl bonds Journal of the American Chemical Society, 1988, 110, 319-321
4103603	CIF	C2 H8 N10 O3	P -1	6.4344; 8.0055; 8.516 90.218; 94.461; 97.519	433.53	Michael Göbel; Konstantin Karaghiosoff; Thomas M. Klapötke; Davin G. Piercey; Jörg Stierstorfer Nitrotetrazolate-2N-oxides and the Strategy of N-Oxide Introduction Journal of the American Chemical Society, 2010, 132, 17216-17226
4101310	CIF	C4 H12 Cl3 Mn N	P 63/m	8.8728; 8.8728; 6.362 90; 90; 120	433.76	Tancharakorn, Somchai; Fabbiani, Francesca P A; Allan, David R; Kamenev, Konstantin V; Robertson, Neil Combined magnetic and single-crystal X-ray structural study of the linear chain antiferromagnet [(CH3)4N][MnCl3] under varying pressure. Journal of the American Chemical Society, 2006, 128, 9205-9210
9012311	CIF	S6	R -3 :H	10.818; 10.818; 4.28 90; 90; 120	433.779	Donohue, J.; Caron, A.; Goldish, E. The crystal and molecular structure of S6 (sulfur-6) Locality: synthetic Journal of the American Chemical Society, 1961, 83, 3748-3751
4108500	CIF	Gd0.8 Ge4 Y4.2	P 1 21/c 1	7.9976; 7.7515; 7.6 90; 112.952; 90	433.85	Sumohan Misra; Gordon J. Miller Gd5-xYxTt4 (Tt = Si or Ge): Effect of Metal Substitution on Structure, Bonding, and Magnetism Journal of the American Chemical Society, 2008, 130, 13900-13911
4108499	CIF	Gd Ge4 Y4	P 1 21/c 1	8.001; 7.754; 7.601 90; 112.945; 90	434.3	Sumohan Misra; Gordon J. Miller Gd5-xYxTt4 (Tt = Si or Ge): Effect of Metal Substitution on Structure, Bonding, and Magnetism Journal of the American Chemical Society, 2008, 130, 13900-13911
4108498	CIF	Gd1.2 Ge4 Y3.8	P 1 21/c 1	7.996; 7.757; 7.602 90; 112.879; 90	434.42	Sumohan Misra; Gordon J. Miller Gd5-xYxTt4 (Tt = Si or Ge): Effect of Metal Substitution on Structure, Bonding, and Magnetism Journal of the American Chemical Society, 2008, 130, 13900-13911
4134332	CIF	C22 H14 N4 O2	P -1	7.2535; 7.5984; 9.1524 73.7; 88.894; 65.047	436.11	Peterson, Joshua P.; Ellern, Arkady; Winter, Arthur H. Spin Delocalization, Polarization, and London Dispersion Forces Govern the Formation of Diradical Pimers. Journal of the American Chemical Society, 2020
4120744	CIF	C16 H26 N2 O7	P 1	7.451; 7.592; 8.063 74.72; 88.22; 83.52	437.2	Yongbing Liu; Haifeng Du Metal-Free Borane-Catalyzed Highly Stereoselective Hydrogenation of Pyridines Journal of the American Chemical Society, 2013, 135, 12968-12971
1011065	CIF	Cl4 Cu H4 K2 O2	P 42/m n m	7.45; 7.45; 7.88 90; 90; 90	437.4	Hendricks, S B; Dickinson, R G The Crystal Structure of ammonium, potassium and rubidium cupric chloride dihydrates Journal of the American Chemical Society, 1927, 49, 2149-2162
4117033	CIF	K N3 O4	P 1 21/n 1	6.614; 9.28; 7.198 90; 97.58; 90	437.94	Richard Gilardi; J. Flippen-Anderson; Clifford George; Ray J. Butcher A New Class of Flexible Energetic Salts: The Crystal Structures of the Ammonium, Lithium, Potassium, and Cesium Salts of Dinitramide Journal of the American Chemical Society, 1997, 119, 9411-9416
4127488	CIF	C4 H9 Cl3 F Mn N	P 1 21 1	7.622; 6.488; 9.5948 90; 112.474; 90	438.44	Ai, Yong; Chen, Xiao-Gang; Shi, Ping-Ping; Tang, Yuan-Yuan; Li, Peng-Fei; Liao, Wei-Qiang; Xiong, Ren-Gen Fluorine Substitution Induced High T<sub>c</sub> of Enantiomeric Perovskite Ferroelectrics: ( R) - and ( S) -3-(Fluoropyrrolidinium)MnCl<sub>3</sub>. Journal of the American Chemical Society, 2019, 141, 4474-4479
4116145	CIF	C8 H14 O4	P 1 21/c 1	8.7912; 5.0681; 9.8995 90; 96.083; 90	438.59	Venkat R. Thalladi; Markus Nüsse; Roland Boese The Melting Point Alternation in α,ω-Alkanedicarboxylic Acids Journal of the American Chemical Society, 2000, 122, 9227-9236
4123950	CIF	Li Pt2	F d -3 m :1	7.6; 7.6; 7.6 90; 90; 90	438.976	Nash, C.P.; Boyden, F.M.; Whittig, L.D. Intermetallic compounds of alkali metals with platinum. A novel preparation of a colloidal platinum hydrogenation catalyst Journal of the American Chemical Society, 1960, 82, 6203-6204
4127489	CIF	C4 H9 Cl3 F Mn N	P 1 21 1	7.6244; 6.493; 9.591 90; 112.397; 90	438.99	Ai, Yong; Chen, Xiao-Gang; Shi, Ping-Ping; Tang, Yuan-Yuan; Li, Peng-Fei; Liao, Wei-Qiang; Xiong, Ren-Gen Fluorine Substitution Induced High T<sub>c</sub> of Enantiomeric Perovskite Ferroelectrics: ( R) - and ( S) -3-(Fluoropyrrolidinium)MnCl<sub>3</sub>. Journal of the American Chemical Society, 2019, 141, 4474-4479
4123577	CIF	C10 H14 O2	P 1 21 1	7.2838; 7.068; 8.6698 90; 100.133; 90	439.38	Masarwa, Ahmad; Weber, Manuel; Sarpong, Richmond Selective C-C and C-h bond activation/cleavage of pinene derivatives: synthesis of enantiopure cyclohexenone scaffolds and mechanistic insights. Journal of the American Chemical Society, 2015, 137, 6327-6334
4101859	CIF	B3 Bi Cd4 O10	C 1 m 1	8.044; 15.913; 3.4891 90; 100.08; 90	439.7	Wei-Long Zhang; Wen-Dan Cheng; Hao Zhang; Lei Geng; Chen-Sheng Lin; Zhang-Zhen He A Strong Second-Harmonic Generation Material Cd4BiO(BO3)3 Originating from 3-Chromophore Asymmetric Structures Journal of the American Chemical Society, 2010, 132, 1508-1509
4114818	CIF	C20 H20 N2 O6	P -1	3.8209; 10.6755; 10.9854 98.934; 94.267; 93.942	439.96	Andrew P. Monkman; Lars-Olof Pålsson; Roger W. T. Higgins; Changsheng Wang; Martin R. Bryce; Andrei S. Batsanov; Judith A. K. Howard Protonation and Subsequent Intramolecular Hydrogen Bonding as a Method to Control Chain Structure and Tune Luminescence in Heteroatomic Conjugated Polymers Journal of the American Chemical Society, 2002, 124, 6049-6055
4124316	CIF	B4 H16 Np	P 42/n m c :1	8.559; 8.559; 6.017 90; 90; 90	440.784	Banks, R.H.; Templeton, D.H.; Edelstein, N.M.; Spencer, B.; Zalkin, A. Volatility and molecular structure of neptunium(IV) borohydride Journal of the American Chemical Society, 1980, 102, 620-623
4119067	CIF	Ag2 Ca1.5 Nb3 O10	I 4/m m m	3.8994; 3.8994; 29.015 90; 90; 90	441.182	Woodward, P.M.; Bhuvanesh, N.S.P. Thermally induced A' - A site exchange in novel layered perovskitesAg2 (Ca1.5 M3 O10) (M = Nb, Ta) Journal of the American Chemical Society, 2002, 124, 14294-14295
4116358	CIF	C5 H12 O4 Sn	P -1	8.16; 8.724; 6.641 92.77; 110.46; 93.01	441.2	Jun-Chul Choi; Toshiyasu Sakakura; Takeshi Sako Reaction of Dialkyltin Methoxide with Carbon Dioxide Relevant to the Mechanism of Catalytic Carbonate Synthesis Journal of the American Chemical Society, 1999, 121, 3793-3794
4119076	CIF	B12 Ga2 O24 P2 Zn6	I -4 3 m	7.6139; 7.6139; 7.6139 90; 90; 90	441.389	Eckert, H.; Moran, K.L.; Wasylishen, R.E.; Harrison, W.T.A.; Eichele, K.; Gier, T.E.; Stucky, G.D. Synthesis and characterization of mixed ZnSe/GaP semiconductor species included in the sodalite structure Journal of the American Chemical Society, 1993, 115, 10553-10558
4101309	CIF	C4 H12 Cl3 Mn N	P 63/m	8.9326; 8.9326; 6.401 90; 90; 120	442.32	Tancharakorn, Somchai; Fabbiani, Francesca P A; Allan, David R; Kamenev, Konstantin V; Robertson, Neil Combined magnetic and single-crystal X-ray structural study of the linear chain antiferromagnet [(CH3)4N][MnCl3] under varying pressure. Journal of the American Chemical Society, 2006, 128, 9205-9210
4116209	CIF	Ba2 Ni Si3	P -6 2 m	11.392; 11.392; 3.938 90; 90; 120	442.6	Joanna Goodey; Jianggao Mao; Arnold M. Guloy Ba2NiSi3: A One-Dimensional Solid-State Metallocene Analog Journal of the American Chemical Society, 2000, 122, 10478-10479
9014359	CIF	Al2 Ca3 O6	P m -3 m	7.624; 7.624; 7.624 90; 90; 90	443.148	Steele, F. A.; Davey, W. P. The crystal structure of tricalcium aluminate Journal of the American Chemical Society, 1929, 51, 2283-2293
4128441	CIF	B2 Li2 Na2 O5	C m c m	3.313; 9.985; 13.4 90; 90; 90	443.3	Zhang, Min; An, Donghai; Hu, Cong; Chen, Xinglong; Yang, Zhihua; Pan, Shilie Rational Design via Synergistic Combination Leads to an Outstanding Deep-Ultraviolet Birefringent Li<sub>2</sub>Na<sub>2</sub>B<sub>2</sub>O<sub>5</sub> Material with an Unvalued B<sub>2</sub>O<sub>5</sub> Functional Gene. Journal of the American Chemical Society, 2019, 141, 3258-3264
4120679	CIF	C18 H21 O6 P	P 1	7.1747; 7.9625; 8.5502 69.509; 84.347; 75.715	443.37	Jang, Ki Po; Hutson, Gerri E.; Johnston, Ryne C.; McCusker, Elizabeth O.; Cheong, Paul H.-Y.; Scheidt, Karl A. Asymmetric Homoenolate Additions to Acyl Phosphonates through Rational Design of a Tailored N-Heterocyclic Carbene Catalyst. Journal of the American Chemical Society, 2014, 136, 76-79
4118469	CIF	As4 Ba2 Fe2 O Ti2	I 4/m m m	4.0276; 4.02761; 27.3441 90; 90; 90	443.565	Yun-Lei Sun; Hao Jiang; Hui-Fei Zhai; Jin-Ke Bao; Wen-He Jiao; Qian Tao; Chen-Yi Shen; Yue-Wu Zeng; Zhu-An Xu; Guang-Han Cao Ba2Ti2Fe2As4O: A New Superconductor Containing Fe2As2 Layers and Ti2O Sheets Journal of the American Chemical Society, 2012, 134, 12893-12896
4116496	CIF	C12 H24 N2 O6 S2 V	P 1	7.6043; 9.049; 6.7747 99.2; 102.186; 78.951	443.75	Kawabe, Kenji; Tadokoro, Makoto; Ichimura, Akio; Kojima, Yoshitane; Takino, Toshikazu; Sakurai, Hiromu Stereospecific and Structure-Dependent Insulin-Mimetic Oxovanadium(IV) Complexes with N,N'-Ethylenebis(amino acids) Journal of the American Chemical Society, 1999, 121, 7937-7938
4127218	CIF	C6 H12 Cl N O3	P 1 21 1	7.9511; 6.7919; 8.8449 90; 111.6; 90	444.11	Matinkhoo, Kaveh; Pryyma, Alla; Todorovic, Mihajlo; Patrick, Brian O.; Perrin, David M. Synthesis of the Death-Cap Mushroom Toxin α-Amanitin Journal of the American Chemical Society, 2018
4114981	CIF	C20 H16 Cl2 O4	P -1	8.458; 13.544; 4.0436 93.971; 101.29; 78.737	445.27	Akikazu Matsumoto; Toshihiro Tanaka; Takashi Tsubouchi; Kohji Tashiro; Seishi Saragai; Shinsuke Nakamoto Crystal Engineering for Topochemical Polymerization of Muconic Esters Using Halogen-Halogen and CH/π Interactions as Weak Intermolecular Interactions Journal of the American Chemical Society, 2002, 124, 8891-8902
4101867	CIF	C24 H19 N2 O	P 1	5.543; 8.2574; 10.6426 71.438; 75.465; 89.918	445.363	Jonathan A. Brekan; Troy E. Reynolds; Karl A. Scheidt Enantioselective Synthesis of Substituted Indanones from Silyloxyallenes Journal of the American Chemical Society, 2010, 132, 1472-1473
4129760	CIF	C4 Mn16 Si	C 1 2/m 1	10.28; 7.7913; 6.3715 90; 119.12; 90	445.8	Fredrickson, Rie T.; Guo, Yiming; Fredrickson, Daniel C. Epitaxial Stabilization between Intermetallic and Carbide Domains in the Structures of Mn16SiC4 and Mn17Si2C4. Journal of the American Chemical Society, 2016, 138, 248-256
4116667	CIF	C24 H36	P -1	7.666; 7.983; 8.208 69.08; 74.08; 76.6	446.17	Lutz Fitjer; Christoph Steeneck; Said Gaini-Rahimi; Ulrike Schröder; Karl Justus; Peter Puder; Martin Dittmer; Carla Hassler; Jörg Weiser; Mathias Noltemeyer; Markus Teichert A New Rotane Family: Synthesis, Structure, Conformation, and Dynamics of [3.4]-, [4.4]-, [5.4]-, and [6.4]Rotane1 Journal of the American Chemical Society, 1998, 120, 317-328
4121034	CIF	C2 H8 Mn N10	P 1 21 1	6.211; 10.058; 7.165 90; 93.614; 90	446.7	Xin-Hua Zhao; Xing-Cai Huang; Shao-Liang Zhang; Dong Shao; Hai-Yan Wei; Xin-Yi Wang Cation-Dependent Magnetic Ordering and Room-Temperature Bistability in Azido-Bridged Perovskite-Type Compounds Journal of the American Chemical Society, 2013, 135, 16006-16009
4105326	CIF	C9 H15 N O	P 1 21 1	5.3337; 8.4781; 10.0357 90; 99.05; 90	448.16	William J. Nodes; David R. Nutt; Ann M. Chippindale; Alexander J. A. Cobb Enantioselective Intramolecular Michael Addition of Nitronates onto Conjugated Esters: Access to Cyclic γ-Amino Acids with up to Three Stereocenters Journal of the American Chemical Society, 2009, 131, 16016-16017
4134256	CIF	C5 H16 Cl2 N2	P -1	5.6892; 7.0976; 11.5466 76.351; 82.677; 84.635	448.411	Zhang, Han-Yue; Song, Xian-Jiang; Cheng, Hao; Zeng, Yu-Ling; Zhang, Yi; Li, Peng-Fei; Liao, Wei-Qiang; Xiong, Ren-Gen A Three-Dimensional Lead Halide Perovskite-Related Ferroelectric. Journal of the American Chemical Society, 2020
4130231	CIF	C7 H10 B N O4	P -1	3.7693; 8.5103; 14.0577 93.315; 91.465; 94.628	448.51	Mfuh, Adelphe M.; Doyle, John D.; Chhetri, Bhuwan; Arman, Hadi D.; Larionov, Oleg V. Scalable, Metal- and Additive-Free, Photoinduced Borylation of Haloarenes and Quaternary Arylammonium Salts. Journal of the American Chemical Society, 2016, 138, 2985-2988
4103597	CIF	C H N5 O3	C 1 c 1	7.9946; 9.1402; 6.2269 90; 99.584; 90	448.66	Michael Göbel; Konstantin Karaghiosoff; Thomas M. Klapötke; Davin G. Piercey; Jörg Stierstorfer Nitrotetrazolate-2N-oxides and the Strategy of N-Oxide Introduction Journal of the American Chemical Society, 2010, 132, 17216-17226
4103784	CIF	B3 H10 N	P 1 21/n 1	10.358; 4.8041; 9.967 90; 115.141; 90	449	Chang Won Yoon; Patrick J. Carroll; Larry G. Sneddon Ammonia Triborane: A New Synthesis, Structural Determinations, and Hydrolytic Hydrogen-Release Properties Journal of the American Chemical Society, 2009, 131, 855-864
4129909	CIF	C6 H12 B F4 N O2	P -1	5.4701; 7.6337; 11.2184 103.512; 91.167; 98.484	449.76	Liniger, Marc; VanderVelde, David G.; Takase, Michael K.; Shahgholi, Mona; Stoltz, Brian M. Total Synthesis and Characterization of 7-Hypoquinuclidonium Tetrafluoroborate and 7-Hypoquinuclidone BF3 Complex. Journal of the American Chemical Society, 2016, 138, 969-974
4109157	CIF	Np2 O5	P 1 2/c 1	8.168; 6.5842; 9.3127 90; 116.089; 90	449.81	Tori Z. Forbes; Peter C. Burns; S. Skanthakumar; L. Soderholm Synthesis, Structure, and Magnetism of Np2O5 Journal of the American Chemical Society, 2007, 129, 2760-2761
4117031	CIF	H4 N4 O4	P 1 21/c 1	6.914; 11.787; 5.614 90; 100.4; 90	450	Richard Gilardi; J. Flippen-Anderson; Clifford George; Ray J. Butcher A New Class of Flexible Energetic Salts: The Crystal Structures of the Ammonium, Lithium, Potassium, and Cesium Salts of Dinitramide Journal of the American Chemical Society, 1997, 119, 9411-9416
4124954	CIF HKL	Ca1.44 Mg1.44 Na2.56 O24 Sc2.56 Si8	C 1 2/c 1	9.8048; 9.0206; 5.31486 90; 106.544; 90	450.61	Zhiguo Xia; Guokui Liu; Jianguo Wen; Zhigang Mei; Mahalingam Balasubramanian; Maxim S. Molokeev; Licong Peng; Lin Gu; Dean J. Miller; Quanlin Liu; Kenneth R. Poeppelmeier Tuning of Photoluminescence by Cation Nanosegregation in the (CaMg)x(NaSc)1-xSi2O6 Solid Solution Journal of the American Chemical Society, 2016, 138, 1158-1161
4127758	CIF	C10 H14 O3	P 1 21 1	6.9327; 7.3133; 8.9299 90; 95.124; 90	450.94	Tan, Yun-Xuan; Zhang, Fang; Xie, Pei-Pei; Zhang, Shuo-Qing; Wang, Yi-Fan; Li, Qing-Hua; Tian, Ping; Hong, Xin; Lin, Guo-Qiang Rhodium(III)-Catalyzed Asymmetric Borylative Cyclization of Cyclohexadienone-Containing 1,6-Dienes: An Experimental and DFT Study. Journal of the American Chemical Society, 2019, 141, 12770-12779
4126518	CIF	C Na O P	P -6 2 c	8.5229; 8.5229; 7.178 90; 90; 120	451.55	Hennersdorf, Felix; Frötschel, Julia; Weigand, Jan J. Selective Derivatization of a Hexaphosphane from Functionalization of White Phosphorus. Journal of the American Chemical Society, 2017
4128674	CIF	C10 H12 N2 O	P 1 21 1	6.1799; 8.3702; 9.1069 90; 106.537; 90	451.59	Zhu, Jie S.; Li, Clarabella J.; Tsui, Ka Yi; Kraemer, Niklas; Son, Jung-Ho; Haddadin, Makhluf J.; Tantillo, Dean J.; Kurth, Mark J. Accessing Multiple Classes of 2 H-Indazoles: Mechanistic Implications for the Cadogan and Davis-Beirut Reactions. Journal of the American Chemical Society, 2019, 141, 6247-6253
4102275	CIF	P Rb S6 Zr	P 1	3.5979; 9.064; 14.452 75.267; 83.602; 87.354	452.9	Santanu Banerjee; Jodi M. Szarko; Benjamin D. Yuhas; Christos D. Malliakas; Lin X. Chen; Mercouri G. Kanatzidis Room Temperature Light Emission from the Low-Dimensional Semiconductors AZrPS6 (A = K, Rb, Cs) Journal of the American Chemical Society, 2010, 132, 5348-5350
4119077	CIF	B12 O24 Se2 Zn8	I -4 3 m	7.6801; 7.6801; 7.6801 90; 90; 90	453.003	Eckert, H.; Moran, K.L.; Harrison, W.T.A.; Wasylishen, R.E.; Stucky, G.D.; Eichele, K.; Gier, T.E. Synthesis and characterization of mixed ZnSe/GaP semiconductor species included in the sodalite structure Journal of the American Chemical Society, 1993, 115, 10553-10558
4126648	CIF	Bi8 Cl0.64 Cu3.46 O8 Se5.36	I 4/m m m	3.8979; 3.8979; 29.8291 90; 90; 90	453.21	Gibson, Quinn D.; Dyer, Matthew S.; Whitehead, George F. S.; Alaria, Jonathan; Pitcher, Michael J.; Edwards, Holly J.; Claridge, John B.; Zanella, Marco; Dawson, Karl; Manning, Troy D.; Dhanak, Vin R.; Rosseinsky, Matthew J. Bi4O4Cu1.7Se2.7Cl0.3: Intergrowth of BiOCuSe and Bi2O2Se Stabilized by the Addition of a Third Anion. Journal of the American Chemical Society, 2017
4105329	CIF	K4 P8 Te4	P 1 21/m 1	6.9458; 6.5551; 9.955 90; 90.42; 90	453.24	In Chung; Jung-Hwan Song; Myung Gil Kim; Christos D. Malliakas; Angela L. Karst; Arthur J. Freeman; David P. Weliky; Mercouri G. Kanatzidis The Tellurophosphate K4P8Te4: Phase-Change Properties, Exfoliation, Photoluminescence in Solution and Nanospheres Journal of the American Chemical Society, 2009, 131, 16303-16312
4119071	CIF	B3 H7 N	P 1 21/n 1	10.4; 4.824; 9.997 90; 115.2; 90	453.812	Reimann, C.; Nordman, C.E. The molecular and crystal structures of ammonia-triborane Journal of the American Chemical Society, 1959, 81, 3538-3543
4101311	CIF	C4 H12 Cl3 Mn N	P 63/m	9.0215; 9.0215; 6.4395 90; 90; 120	453.88	Tancharakorn, Somchai; Fabbiani, Francesca P A; Allan, David R; Kamenev, Konstantin V; Robertson, Neil Combined magnetic and single-crystal X-ray structural study of the linear chain antiferromagnet [(CH3)4N][MnCl3] under varying pressure. Journal of the American Chemical Society, 2006, 128, 9205-9210
4123184	CIF	C10 H5 F5 Fe	P 1 21/m 1	6.632; 10.479; 7.011 90; 111.286; 90	454	Sünkel, Karlheinz; Weigand, Stefan; Hoffmann, Alexander; Blomeyer, Sebastian; Reuter, Christian G.; Vishnevskiy, Yury V.; Mitzel, Norbert W. Synthesis and characterization of 1,2,3,4,5-pentafluoroferrocene. Journal of the American Chemical Society, 2015, 137, 126-129
4110689	CIF	Cu10.41 Mn2 O4 S8 Sr4	I 4/m m m	4.0057; 4.0057; 28.296 90; 90; 90	454.03	Zoltán A. Gál; Oliver J. Rutt; Catherine F. Smura; Timothy P. Overton; Nicolas Barrier; Simon J. Clarke; Joke Hadermann Structural Chemistry and Metamagnetism of an Homologous Series of Layered Manganese Oxysulfides Journal of the American Chemical Society, 2006, 128, 8530-8540
4130427	CIF	C12 H16 Ni S8	P 1	6.9784; 7.8994; 9.217 70.105; 75.451; 75.277	454.44	Branzea, Diana G.; Pop, Flavia; Auban-Senzier, Pascale; Clérac, Rodolphe; Alemany, Pere; Canadell, Enric; Avarvari, Narcis Localization versus Delocalization in Chiral Single Component Conductors of Gold Bis(dithiolene) Complexes. Journal of the American Chemical Society, 2016, 138, 6838-6851
4116155	CIF	C8 H14 O4	P 1 21/c 1	8.98; 5.063; 10.106 90; 98.18; 90	454.8	Venkat R. Thalladi; Markus Nüsse; Roland Boese The Melting Point Alternation in α,ω-Alkanedicarboxylic Acids Journal of the American Chemical Society, 2000, 122, 9227-9236
1010098	CIF	H11 I N2 O6	R -3 HR	6.88; 6.88; 11.1 90; 90; 120	455	Helmholz, L. The Crystal Structure of Ammonium Trihydrogen Paraperiodate, (N H~4~)~2~ H~3~ I O~6~ Journal of the American Chemical Society, 1937, 59, 2036-2039
4124650	CIF	Cl Cr K O3	P 1 21/c 1	7.79; 7.5; 7.8 90; 91.33; 90	455.592	Helmholz, L.; Foster, W.R. The crystal structure of potassium chlorochromate, K Cr O3 Cl Journal of the American Chemical Society, 1950, 72, 4971-4974
4116933	CIF	C16 H28 N2 O5	P 1	6.095; 7.659; 10.042 101.89; 93.06; 94.15	456.39	Gary A. Molander; J. Christopher McWilliams; Bruce C. Noll Remote Stereochemical Control of Both Reacting Centers in Ketyl-Olefin Radical Cyclizations: Involvement of a Samarium Tridentate Ligate Journal of the American Chemical Society, 1997, 119, 1265-1276
4121744	CIF	C6 H3 Cl4 N O	P -1	6.0733; 8.6732; 9.2019 90.852; 108.997; 94.179	456.71	Rodriguez, Rodrigo A.; Pan, Chung-Mao; Yabe, Yuki; Kawamata, Yu; Eastgate, Martin D.; Baran, Phil S. Palau'chlor: A Practical and Reactive Chlorinating Reagent. Journal of the American Chemical Society, 2014, 136, 6908-6911
4127501	CIF	C10 H12 O4	P -1	7.7553; 8.2119; 8.3575 77.75; 69.61; 66.847	456.97	Fan, Jie; Liao, Ge; Kindinger, Florian; Ludwig-Radtke, Lena; Yin, Wen-Bing; Li, Shu-Ming Peniphenone and Penilactone Formation in Penicillium crustosum via 1,4-Michael Additions of ortho-Quinone Methide from Hydroxyclavatol to γ-Butyrolactones from Crustosic Acid. Journal of the American Chemical Society, 2019, 141, 4225-4229
4120616	CIF	Al8.81 Au12.19 Sr3	P -6 2 m	8.633; 8.633; 7.0832 90; 90; 120	457.18	Palasyuk, Andriy; Grin, Yuri; Miller, Gordon J. Turning Gold into "Diamond": A Family of Hexagonal Diamond-Type Au-Frameworks Interconnected by Triangular Clusters in the Sr-Al-Au System. Journal of the American Chemical Society, 2014, 136, 3108
4110780	CIF	C18 H4 Cl4 N4 S4	P -1	6.1; 7.63; 10.25 87.63; 78.95; 77.9	457.8	Naraso; Jun-ichi Nishida; Daisuke Kumaki; Shizuo Tokito; Yoshiro Yamashita High Performance n- and p-Type Field-Effect Transistors Based on Tetrathiafulvalene Derivatives Journal of the American Chemical Society, 2006, 128, 9598-9599
4104409	CIF	C18 H12 Au S12	P -1	5.9126; 6.8074; 11.7174 87.4; 94.883; 102.49	458.61	Yoshinori Okano; Biao Zhou; Hishashi Tanaka; Takafumi Adachi; Yasuo Ohishi; Masaki Takata; Shinobu Aoyagi; Eiji Nishibori; Makoto Sakata; Akiko Kobayashi; Hayao Kobayashi High-Pressure (up to 10.7 GPa) Crystal Structure of Single-Component Molecular Metal [Au(tmdt)2] Journal of the American Chemical Society, 2009, 131, 7169-7174
4119070	CIF	C4 B24	C m c m	5.69; 8.881; 9.1 90; 90; 90	459.849	Giese, R.F.jr.; Matkovich, V.I.; Economy, J. Presence of carbon in aluminum borides Journal of the American Chemical Society, 1964, 86, 2337-2340
4110941	CIF	Te3 Tm	C m c m	4.2718; 25.19; 4.2804 90; 90; 90	460.6	Christos D. Malliakas; Mercouri G. Kanatzidis Divergence in the Behavior of the Charge Density Wave inRETe3 (RE = Rare-Earth Element) with Temperature and RE Element Journal of the American Chemical Society, 2006, 128, 12612-12613
4123962	CIF	As H4 N O4 Zn	P 1 21 1	8.959; 5.6327; 9.13 90; 90.159; 90	460.729	Feng, P.-Y.; Zhang, T.-Z.; Bu Xianhui Arsenate zeolite analogues with 11 topological types Journal of the American Chemical Society, 2001, 123, 8608-8609
4114988	CIF	C22 H22 O4	P -1	5.4658; 7.6205; 11.7151 103.828; 91.99; 101.947	461.73	Akikazu Matsumoto; Toshihiro Tanaka; Takashi Tsubouchi; Kohji Tashiro; Seishi Saragai; Shinsuke Nakamoto Crystal Engineering for Topochemical Polymerization of Muconic Esters Using Halogen-Halogen and CH/π Interactions as Weak Intermolecular Interactions Journal of the American Chemical Society, 2002, 124, 8891-8902
4102126	CIF	C18 H24 N2 O4 Pd	P -1	8.4123; 8.5007; 8.5524 90.341; 118.496; 116.53	461.86	Bo Qian; Shengmei Guo; Jianping Shao; Qiming Zhu; Lei Yang; Chungu Xia; Hanmin Huang Palladium-Catalyzed Benzylic Addition of 2-Methyl Azaarenes to N-Sulfonyl Aldimines via C-H Bond Activation Journal of the American Chemical Society, 2010, 132, 3650-3651
4120615	CIF	Al7.62 Au13.38 Sr3	P -6 2 m	8.6644; 8.6644; 7.1068 90; 90; 120	462.04	Palasyuk, Andriy; Grin, Yuri; Miller, Gordon J. Turning Gold into "Diamond": A Family of Hexagonal Diamond-Type Au-Frameworks Interconnected by Triangular Clusters in the Sr-Al-Au System. Journal of the American Chemical Society, 2014, 136, 3108
4111404	CIF	C H Cs N2 O2	P 1 21/c 1	4.6921; 12.7144; 7.849 90; 99.2655; 90	462.14	Harald Brand; Peter Mayer; Kurt Polborn; Axel Schulz; Jan J. Weigand Blue Alkali Dinitrosomethanides: Synthesis, Structure, and Bonding Journal of the American Chemical Society, 2005, 127, 1360-1361
4110940	CIF	Er Te3	C m c m	4.2772; 25.275; 4.2787 90; 90; 90	462.55	Christos D. Malliakas; Mercouri G. Kanatzidis Divergence in the Behavior of the Charge Density Wave inRETe3 (RE = Rare-Earth Element) with Temperature and RE Element Journal of the American Chemical Society, 2006, 128, 12612-12613
4120782	CIF	C8 H11 N O7	P -1	6.7456; 9.0252; 9.4246 101.161; 110.622; 111.735	462.9	Natalia B. Shustova; Anthony F. Cozzolino; Sebastian Reineke; Marc Baldo; Mircea Dincă Selective Turn-On Ammonia Sensing Enabled by High-Temperature Fluorescence in Metal-Organic Frameworks with Open Metal Sites Journal of the American Chemical Society, 2013, 135, 13326-13329
4101308	CIF	C4 H12 Cl3 Mn N	P 63/m	9.0893; 9.0893; 6.4724 90; 90; 120	463.08	Tancharakorn, Somchai; Fabbiani, Francesca P A; Allan, David R; Kamenev, Konstantin V; Robertson, Neil Combined magnetic and single-crystal X-ray structural study of the linear chain antiferromagnet [(CH3)4N][MnCl3] under varying pressure. Journal of the American Chemical Society, 2006, 128, 9205-9210
4104418	CIF	C2 H6 Cl Co0.5 O2	P 1 21/n 1	6.859; 9.1904; 8.0991 90; 114.854; 90	463.26	Zhiming Duan; Yan Zhang; Bin Zhang; Daoben Zhu Crystal-to-Crystal Transformation from Antiferromagnetic Chains into a Ferromagnetic Diamondoid Framework Journal of the American Chemical Society, 2009, 131, 6934-6935
4113919	CIF	Fe	P m m a	8.0314; 7.672; 7.5218 90; 90; 90	463.5	Patrick M. Woodward; Emmanuelle Suard; Pavel Karen Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5 Journal of the American Chemical Society, 2003, 125, 8889-8899
4108241	CIF	Ce10 O3 Si8	P 6/m m m	10.8442; 10.8442; 4.5606 90; 90; 120	464.46	Limin Wang; Zhongjia Tang; Bernd Lorenz; Arnold M. Guloy Remarkable Rare-Earth Metal Silicide Oxides with Planar Si6 Rings Journal of the American Chemical Society, 2008, 130, 11258-11259
4128475	CIF	C9 H13 O3 P	P 1 21/m 1	7.9568; 7.0412; 8.3981 90; 98.998; 90	464.72	Arz, Marius I.; Annibale, Vincent T.; Kelly, Nicole L.; Hanna, John V.; Manners, Ian Ring-Opening Polymerization of Cyclic Phosphonates: Access to Inorganic Polymers with a P<sup>V</sup>-O Main Chain. Journal of the American Chemical Society, 2019, 141, 2894-2899
4110939	CIF	Ho Te3	C m c m	4.2862; 25.304; 4.2883 90; 90; 90	465.1	Christos D. Malliakas; Mercouri G. Kanatzidis Divergence in the Behavior of the Charge Density Wave inRETe3 (RE = Rare-Earth Element) with Temperature and RE Element Journal of the American Chemical Society, 2006, 128, 12612-12613
4130426	CIF	C12 H16 Au S8	P 1	6.957; 7.938; 9.378 73.394; 74.625; 73.189	465.6	Branzea, Diana G.; Pop, Flavia; Auban-Senzier, Pascale; Clérac, Rodolphe; Alemany, Pere; Canadell, Enric; Avarvari, Narcis Localization versus Delocalization in Chiral Single Component Conductors of Gold Bis(dithiolene) Complexes. Journal of the American Chemical Society, 2016, 138, 6838-6851
4113921	CIF	Fe	P m m a	8.0228; 7.696; 7.5424 90; 90; 90	465.7	Patrick M. Woodward; Emmanuelle Suard; Pavel Karen Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5 Journal of the American Chemical Society, 2003, 125, 8889-8899
4128744	CIF	C11 H9 Cl O2	P 1 21 1	5.5115; 9.7152; 8.7681 90; 96.864; 90	466.126	Chandgude, Ajay L.; Ren, Xinkun; Fasan, Rudi Stereodivergent Intramolecular Cyclopropanation Enabled by Engineered Carbene Transferases. Journal of the American Chemical Society, 2019, 141, 9145-9150
4111397	CIF	C13 H32 Br2 N2 O2	P 1	6.8915; 7.0243; 10.7781 103.58; 93.139; 111.337	466.7	Jared L. Anderson; Rongfang Ding; Arkady Ellern; Daniel W. Armstrong Structure and Properties of High Stability Geminal Dicationic Ionic Liquids Journal of the American Chemical Society, 2005, 127, 593-604
4118181	CIF	C21 H28 O3	P 1	5.5849; 9.4558; 9.9361 116.623; 94.611; 90.704	466.88	Zhanjie Li; Brendan T. Parr; Huw M. L. Davies Highly Stereoselective C-C Bond Formation by Rhodium-Catalyzed Tandem Ylide Formation/[2,3]-Sigmatropic Rearrangement between Donor/Acceptor Carbenoids and Chiral Allylic Alcohols Journal of the American Chemical Society, 2012, 134, 10942-10946
4106879	CIF	C11 H13 N O	P 1 21 1	7.5048; 5.1061; 12.4279 90; 101.03; 90	467.44	Xue Xu; Hongjian Lu; Joshua V. Ruppel; Xin Cui; Silke Lopez de Mesa; Lukasz Wojtas; X. Peter Zhang Highly Asymmetric Intramolecular Cyclopropanation of Acceptor-Substituted Diazoacetates by Co(II)-Based Metalloradical Catalysis: Iterative Approach for Development of New-Generation Catalysts Journal of the American Chemical Society, 2011, 133, 15292-15295
4103156	CIF	F2 H N O3 Xe	P n m a	17.3543; 5.6539; 4.7658 90; 90; 90	467.62	Matthew D. Moran; David S. Brock; Hélène P. A. Mercier; Gary J. Schrobilgen Xe3OF3+, a Precursor to a Noble-Gas Nitrate; Syntheses and Structural Characterizations of FXeONO2, XeF2.HNO3, and XeF2.N2O4 Journal of the American Chemical Society, 2010, 132, 13823-13839
4106190	CIF	C18 H17 Cl2 N O5	P 1	4.945; 6.6101; 14.853 88.98; 81.05; 77.28	467.75	K. C. Nicolaou; Nicholas L. Simmons; Yongcheng Ying; Philipp M. Heretsch; Jason S. Chen Enantioselective Dichlorination of Allylic Alcohols Journal of the American Chemical Society, 2011, 133, 8134-8137
4102299	CIF	Au19.4 Bi0.6 Ca4	F -4 3 m	7.7646; 7.7646; 7.7646 90; 90; 90	468.12	Qisheng Lin; John D. Corbett Multiple Nonstoichiometric Phases with Discrete Composition Ranges in the CaAu5-CaAu4Bi-BiAu2 System. A Case Study of the Chemistry of Spinodal Decomposition Journal of the American Chemical Society, 2010, 132, 5662-5671
4101307	CIF	C4 H12 Cl3 Mn N	P 63/m	9.1287; 9.1287; 6.4903 90; 90; 120	468.4	Tancharakorn, Somchai; Fabbiani, Francesca P A; Allan, David R; Kamenev, Konstantin V; Robertson, Neil Combined magnetic and single-crystal X-ray structural study of the linear chain antiferromagnet [(CH3)4N][MnCl3] under varying pressure. Journal of the American Chemical Society, 2006, 128, 9205-9210
4109036	CIF	C20 H25 N O4	P 1	6.325; 6.363; 11.963 99.621; 97.89; 93.099	468.7	Javier Adrio; Juan C. Carretero Butenolide Synthesis by Molybdenum-Mediated Hetero-Pauson-Khand Reaction of Alkynyl Aldehydes Journal of the American Chemical Society, 2007, 129, 778-779
4111051	CIF	C4 H7 N O6 P2 S2	P -1	7.325; 7.766; 8.972 68.24; 85.371; 82.608	469.8	Junhong Mao; Sujoy Mukherjee; Yong Zhang; Rong Cao; John M. Sanders; Yongcheng Song; Yonghui Zhang; Gary A. Meints; Yi Gui Gao; Dushyant Mukkamala; Michael P. Hudock; Eric Oldfield Solid-State NMR, Crystallographic, and Computational Investigation of Bisphosphonates and Farnesyl Diphosphate Synthase-Bisphosphonate Complexes Journal of the American Chemical Society, 2006, 128, 14485-14497
4117958	CIF	Cs I3 Sn	P 4/m b m	8.7182; 8.7182; 6.1908 90; 90; 90	470.54	In Chung; Jung-Hwan Song; Jino Im; John Androulakis; Christos D. Malliakas; Hao Li; Arthur J. Freeman; John T. Kenney; Mercouri G. Kanatzidis CsSnI3: Semiconductor or Metal? High Electrical Conductivity and Strong Near-Infrared Photoluminescence from a Single Material. High Hole Mobility and Phase-Transitions Journal of the American Chemical Society, 2012, 134, 8579-8587
4100081	CIF	C4 H3 F N2 O2	P 1 21/c 1	5.0433; 14.935; 6.6049 90; 108.884; 90	470.72	Hulme, Ashley T.; Tocher, Derek A. Journal of the American Chemical Society, 2005
4107900	CIF	C14 H18 F4 I2 N2 S2	P -1	5.2314; 6.1085; 15.3239 100.209; 96.185; 99.371	470.778	Dominik Cinčić; Tomislav Friščić; William Jones A Stepwise Mechanism for the Mechanochemical Synthesis of Halogen-Bonded Cocrystal Architectures Journal of the American Chemical Society, 2008, 130, 7524-7525
4117086	CIF	C6 Cl2 N2 S2 Se2	P 1 21/n 1	7.478; 3.9733; 15.875 90; 90.33; 90	471.7	T. M. Barclay; A. W. Cordes; J. D. Goddard; R. C. Mawhinney; R. T. Oakley; K. E. Preuss; R. W. Reed Benzo-Bridged Bis(1,2,3-dithiazoles) and Their Selenium Analogues. Preparation, Molecular and Electronic Structures, and Redox Chemistry Journal of the American Chemical Society, 1997, 119, 12136-12141
4105253	CIF	C6 H11 Cl3 O2	P 1 21 1	8.0208; 6.0426; 9.7977 90; 95.619; 90	472.58	Christian Nilewski; Roger W. Geisser; Marc-Olivier Ebert; Erick M. Carreira Conformational and Configurational Analysis in the Study and Synthesis of Chlorinated Natural Products Journal of the American Chemical Society, 2009, 131, 15866-15876
4117084	CIF	C6 Cl2 N2 S4	P 1 21/c 1	3.8496; 7.9577; 15.528 90; 95.963; 90	473.11	T. M. Barclay; A. W. Cordes; J. D. Goddard; R. C. Mawhinney; R. T. Oakley; K. E. Preuss; R. W. Reed Benzo-Bridged Bis(1,2,3-dithiazoles) and Their Selenium Analogues. Preparation, Molecular and Electronic Structures, and Redox Chemistry Journal of the American Chemical Society, 1997, 119, 12136-12141
4123994	CIF	H2 K N O4 S	P 21 21 21	7.06; 12.02; 5.58 90; 90; 90	473.525	Belt, R.F.; Baenziger, N.C. The Crystal Structure of Potassium Hydroxylamine-N-sulfonate Journal of the American Chemical Society, 1957, 79, 316-318
4107901	CIF	C16 H22 F4 I2 N2	P -1	5.2892; 6.0639; 15.3113 99.382; 95.93; 99.454	473.643	Dominik Cinčić; Tomislav Friščić; William Jones A Stepwise Mechanism for the Mechanochemical Synthesis of Halogen-Bonded Cocrystal Architectures Journal of the American Chemical Society, 2008, 130, 7524-7525
4111049	CIF	C5 H9 N O6 P2 S	P -1	7.208; 8.465; 8.911 109.7; 106.731; 97.664	473.9	Junhong Mao; Sujoy Mukherjee; Yong Zhang; Rong Cao; John M. Sanders; Yongcheng Song; Yonghui Zhang; Gary A. Meints; Yi Gui Gao; Dushyant Mukkamala; Michael P. Hudock; Eric Oldfield Solid-State NMR, Crystallographic, and Computational Investigation of Bisphosphonates and Farnesyl Diphosphate Synthase-Bisphosphonate Complexes Journal of the American Chemical Society, 2006, 128, 14485-14497
4130461	CIF	C24 H28 N2	P -1	7.388; 7.625; 9.047 101.595; 103.106; 99.662	473.9	Sasaki, Shunsuke; Suzuki, Satoshi; Sameera, W. M. C.; Igawa, Kazunobu; Morokuma, Keiji; Konishi, Gen-Ichi Highly Twisted N,N-Dialkylamines as a Design Strategy to Tune Simple Aromatic Hydrocarbons as Steric Environment-Sensitive Fluorophores. Journal of the American Chemical Society, 2016, 138, 8194-8206
4123416	CIF	Au Bi Pb2 S3 Te2	P m m n :2	12.3722; 4.0997; 9.3435 90; 90; 90	473.92	Fang, Lei; Im, Jino; Stoumpos, Constantinos C.; Shi, Fengyuan; Dravid, Vinayak; Leroux, Maxime; Freeman, Arthur J.; Kwok, Wai-Kwong; Chung, Duck Young; Kanatzidis, Mercouri Two-Dimensional Mineral [Pb2BiS3][AuTe2]: High-Mobility Charge Carriers in Single-Atom-Thick Layers. Journal of the American Chemical Society, 2015, 137, 2311-2317
4134270	CIF	C4 H9 Br3 F Mn N	P 1 21 1	7.8558; 6.7422; 9.7844 90; 113.669; 90	474.64	Gao, Ji-Xing; Zhang, Wan-Ying; Wu, Zheng-Guang; Zheng, You-Xuan; Fu, Da-Wei Enantiomorphic Perovskite Ferroelectrics with Circularly Polarized Luminescence. Journal of the American Chemical Society, 2020
4106451	CIF	C10 H18 N2 O14 Zn2	P -1	6.722; 8.897; 9.501 62.779; 88.615; 71.692	474.9	Masaaki Sadakiyo; Teppei Yamada; Hiroshi Kitagawa Hydroxyl Group Recognition by Hydrogen-Bonding Donor and Acceptor Sites Embedded in a Layered Metal-Organic Framework Journal of the American Chemical Society, 2011, 133, 11050-11053
4134269	CIF	C4 H9 Br3 F Mn N	P 1 21 1	7.854; 6.7448; 9.7912 90; 113.64; 90	475.15	Gao, Ji-Xing; Zhang, Wan-Ying; Wu, Zheng-Guang; Zheng, You-Xuan; Fu, Da-Wei Enantiomorphic Perovskite Ferroelectrics with Circularly Polarized Luminescence. Journal of the American Chemical Society, 2020
4125398	CIF	C8 F4 N3 S2	P -1	7.5808; 8.0566; 9.5091 65.799; 69.047; 67.515	475.36	Beldjoudi, Yassine; Arauzo, Ana; Palacio, Fernando; Pilkington, Melanie; Rawson, Jeremy M. Studies on a "Disappearing Polymorph": Thermal and Magnetic Characterization of α-p-NCC6F4CNSSN(•). Journal of the American Chemical Society, 2016, 138, 16779-16786
4135608	CIF	C2 H4 N2 O4	P -1	7.6411; 7.7969; 8.3332 99.142; 90.045; 103.622	475.99	Benz, Maximilian; Klapötke, Thomas M; Krumm, Burkhard; Lommel, Marcus; Stierstorfer, Jörg Nitrocarbamoyl Azide O<sub>2</sub>NN(H)C(O)N<sub>3</sub>: A Stable but Highly Energetic Member of the Carbonyl Azide Family. Journal of the American Chemical Society, 2021, 143, 1323-1327
4101312	CIF	C4 H12 Cl3 Mn N	P 63/m	9.188; 9.188; 6.523 90; 90; 120	476.89	Tancharakorn, Somchai; Fabbiani, Francesca P A; Allan, David R; Kamenev, Konstantin V; Robertson, Neil Combined magnetic and single-crystal X-ray structural study of the linear chain antiferromagnet [(CH3)4N][MnCl3] under varying pressure. Journal of the American Chemical Society, 2006, 128, 9205-9210
4102581	CIF	B3 Be Na O6	P n a 21	9.153; 11.934; 4.372 90; 90; 90	477.6	Shichao Wang; Ning Ye; Wei Li; Dan Zhao Alkaline Beryllium Borate NaBeB3O6 and ABe2B3O7 (A = K, Rb) as UV Nonlinear Optical Crystals Journal of the American Chemical Society, 2010, 132, 8779-8786
4115836	CIF	C20 H28 N2 O4	P -1	5.6799; 16.997; 4.9876 90.03; 96.11; 93.385	477.93	Nagahama, Sadamu; Matsumoto, Akikazu Synchronized Propagation Mechanism for Crystalline-State Polymerization of p-Xylylenediammonium Disorbate Journal of the American Chemical Society, 2001, 123, 12176-12181
4110683	CIF	C2 H6 N4 O2	P 1 21/c 1	5.0795; 14.6679; 7.0345 90; 114.16; 90	478.2	Shinbyoung Ahn; Fang Guo; Benson M. Kariuki; Kenneth D. M. Harris Abundant Polymorphism in a System with Multiple Hydrogen-Bonding Opportunities: Oxalyl Dihydrazide Journal of the American Chemical Society, 2006, 128, 8441-8452
4124200	CIF	C10 H8 F3 Fe N2	I 2 2 2	3.89; 10.7997; 11.3951 90; 90; 90	478.72	Lu, Hongcheng; Yamamoto, Takafumi; Yoshimune, Wataru; Hayashi, Naoaki; Kobayashi, Yoji; Ajiro, Yoshitami; Kageyama, Hiroshi A Nearly Ideal One-Dimensional S = 5/2 Antiferromagnet FeF3(4,4'-bpy) (4,4'-bpy =4,4'-bipyridyl) with Strong Intrachain Interactions. Journal of the American Chemical Society, 2015, 137, 9804-9807
4102300	CIF	Au9.34 Bi0.66 Ca2	F -4 3 m	7.8246; 7.8246; 7.8246 90; 90; 90	479.06	Qisheng Lin; John D. Corbett Multiple Nonstoichiometric Phases with Discrete Composition Ranges in the CaAu5-CaAu4Bi-BiAu2 System. A Case Study of the Chemistry of Spinodal Decomposition Journal of the American Chemical Society, 2010, 132, 5662-5671
4112388	CIF	Ag3 Li17 Sn6	P 3 1 m	8.063; 8.063; 8.51 90; 90; 120	479.1	Corina Lupu; Craig Downie; Arnold M. Guloy; Thomas A. Albright; Jiang-Gao Mao Li17Ag3Sn6: A Polar Intermetallic π-System with Carbonate-like [AgSn3]11- Anions and Trefoil Aromatic [Ag2Sn3]6- Layers Journal of the American Chemical Society, 2004, 126, 4386-4397
4124486	CIF	Ba2 N O3 V	P n m a	7.70736; 5.92871; 10.50584 90; 90; 90	480.061	Clarke, S.J.; Puyet, M.; Chalker, P.R.; Holman, J.; Michie, C.W.; Rosseinsky, M.J. A first transition series pseudotetrahedral oxynitride anion: synthesis and characterization of Ba2 V O3 N Journal of the American Chemical Society, 2002, 124, 3337-3342
4124512	CIF	H2 O6 V2	C 1 2/m 1	11.722; 3.57; 11.52 90; 88.65; 90	481.95	Petkov, V.; Trikalitis, P.N.; Bozin, E.S.; Kanatzidis, M.G.; Billinge, S.J.L.; Vogt, T. Structure of V2 O5 * n(H2 O) xerogel solved by the atomic pair distribution function technique Journal of the American Chemical Society, 2002, 124, 10157-10162
4129189	CIF	C10 H10 Br N O	P 1 21 1	4.807; 7.0174; 14.3984 90; 96.901; 90	482.18	Zhou, Zijun; Chen, Shuming; Hong, Yubiao; Winterling, Erik; Tan, Yuqi; Hemming, Marcel; Harms, Klaus; Houk, K. N.; Meggers, Eric Non-C2-Symmetric Chiral-at-Ruthenium Catalyst for Highly Efficient Enantioselective Intramolecular C(sp3)‒H Amidation Journal of the American Chemical Society, 2019
4100080	CIF	C4 H3 F N2 O2	P 1 21/c 1	5.154; 15.001; 6.654 90; 110.336; 90	482.4	Hulme, Ashley T.; Tocher, Derek A. Journal of the American Chemical Society, 2005
4128745	CIF	C11 H9 Br O2	P 1 21 1	5.6119; 9.6719; 8.9813 90; 97.545; 90	483.264	Chandgude, Ajay L.; Ren, Xinkun; Fasan, Rudi Stereodivergent Intramolecular Cyclopropanation Enabled by Engineered Carbene Transferases. Journal of the American Chemical Society, 2019, 141, 9145-9150
4110943	CIF	Sm Te3	C m c m	4.3343; 25.674; 4.347 90; 90; 90	483.7	Christos D. Malliakas; Mercouri G. Kanatzidis Divergence in the Behavior of the Charge Density Wave inRETe3 (RE = Rare-Earth Element) with Temperature and RE Element Journal of the American Chemical Society, 2006, 128, 12612-12613
4122348	CIF	C18 H20 Cu N6 O8	P -1	6.221; 6.9277; 12.0077 81.138; 88.858; 71.3	484.09	Du, Miao; Li, Cheng-Peng; Chen, Min; Ge, Zhi-Wei; Wang, Xi; Wang, Lei; Liu, Chun-Sen Divergent Kinetic and Thermodynamic Hydration of a Porous Cu(II) Coordination Polymer with Exclusive CO2 Sorption Selectivity. Journal of the American Chemical Society, 2014, 136, 10906-10909
4126161	CIF	C10 H8 F3 N O2	P 1 21 1	8.0948; 6.72581; 9.5368 90; 110.999; 90	484.74	Tinoco, Antonio; Steck, Viktoria; Tyagi, Vikas; Fasan, Rudi Highly Diastereo- and Enantioselective Synthesis of Trifluoromethyl-Substituted Cyclopropanes via Myoglobin-Catalyzed Transfer of Trifluoromethylcarbene. Journal of the American Chemical Society, 2017, 139, 5293-5296
4123951	CIF	Cl4 Re	P 1 2/c 1	6.362; 6.273; 12.165 90; 93.15; 90	484.757	Cotton, F.A.; Mester, Z.C.; de Boer, B.G. The chemistry of rhenium(IV) chloride. II. Structure of one of the polymorphs (beta) and evidence for a new polymorph (gamma) Journal of the American Chemical Society, 1973, 95, 1159-1163
4135407	CIF	C7 H13 F N O4 Re	P 1 n 1	8.788; 5.9866; 9.2245 90; 90.03; 90	485.3	Tang, Yuan-Yuan; Xie, Yongfa; Ai, Yong; Liao, Wei-Qiang; Li, Peng-Fei; Nakamura, Takayoshi; Xiong, Ren-Gen Organic Ferroelectric Vortex-Antivortex Domain Structure. Journal of the American Chemical Society, 2020, 142, 21932-21937
4102644	CIF	C10 H15 N O2	P -1	6.8952; 8.7695; 8.9826 69.553; 72.897; 80.674	485.36	Gardner S. Creech; Ohyun Kwon Tandem 6π-Electrocyclization and Cycloaddition of Nitrodienes to Yield Multicyclic Nitroso Acetals Journal of the American Chemical Society, 2010, 132, 8876-8877
4110814	CIF	Bi Cu2 O6 P0.32 V0.68	P n m a	11.884; 5.237; 7.808 90; 90; 90	485.9	Olivier Mentré; El Mostafa Ketatni; Marie Colmont; Marielle Huvé; Francis Abraham; Vaclav Petricek Structural Features of the Modulated BiCu2(P1-xVx)O6 Solid Solution; 4-D Treatment of x=0.87 Compound and Magnetic Spin-Gap to Gapless Transition in New Cu2+ Two-Leg Ladder Systems Journal of the American Chemical Society, 2006, 128, 10857-10867
4105177	CIF	C4 H12 Ca O10	P -1	6.2584; 8.251; 10.448 94.887; 105.914; 107.662	486	Leah N. Appelhans; Monica Kosa; A. V. Radha; Petra Simoncic; Alexandra Navrotsky; Michele Parrinello; Anthony K. Cheetham Phase Selection and Energetics in Chiral Alkaline Earth Tartrates and Their Racemic and Meso Analogues: Synthetic, Structural, Computational, and Calorimetric Studies Journal of the American Chemical Society, 2009, 131, 15375-15386
4103910	CIF	C2 H10 B N	P 1 21/c 1	7.0452; 5.8368; 12.2335 90; 104.648; 90	486.71	Simon Aldridge; Anthony J. Downs; Christina Y. Tang; Simon Parsons; Michael C. Clarke; Russell D. L. Johnstone; Heather E. Robertson; David W. H. Rankin; Derek A. Wann Structures and Aggregation of the Methylamine-Borane Molecules, MenH3-nN.BH3 (n= 1-3), Studied by X-ray Diffraction, Gas-Phase Electron Diffraction, and Quantum Chemical Calculations Journal of the American Chemical Society, 2009, 131, 2231-2243
4124707	CIF	Cl6 I P	P -4 21 m	9.26; 9.26; 5.68 90; 90; 90	487.046	Zelezny, W.F.; Baenziger, N.C. The Crystal Structure of Tetrachlorophosphonium Dichloroiodide Journal of the American Chemical Society, 1952, 74, 6151-6152
4104408	CIF	C18 H12 Au S12	P -1	6.0539; 7.009; 11.8438 88.216; 95.438; 102.638	488.14	Yoshinori Okano; Biao Zhou; Hishashi Tanaka; Takafumi Adachi; Yasuo Ohishi; Masaki Takata; Shinobu Aoyagi; Eiji Nishibori; Makoto Sakata; Akiko Kobayashi; Hayao Kobayashi High-Pressure (up to 10.7 GPa) Crystal Structure of Single-Component Molecular Metal [Au(tmdt)2] Journal of the American Chemical Society, 2009, 131, 7169-7174
4108240	CIF	La10 O3 Si8	P 6/m m m	10.975; 10.975; 4.6804 90; 90; 120	488.2	Limin Wang; Zhongjia Tang; Bernd Lorenz; Arnold M. Guloy Remarkable Rare-Earth Metal Silicide Oxides with Planar Si6 Rings Journal of the American Chemical Society, 2008, 130, 11258-11259
4111365	CIF	C12 H16 O2	P 1 21/n 1	7.0223; 6.4259; 10.9846 90; 99.693; 90	488.6	Jun Yang; Mahender B. Dewal; Salvatore Profeta; Mark D. Smith; Youyong Li; Linda S. Shimizu Origins of Selectivity for the [2+2] Cycloaddition of α,β-unsaturated Ketones within a Porous Self-assembled Organic Framework Journal of the American Chemical Society, 2008, 130, 612-621
4116819	CIF	C6 H5 F	P 43 21 2	5.799; 5.799; 14.53 90; 90; 90	488.6	Venkat R. Thalladi; Hans-Christoph Weiss; Dieter Bläser; Roland Boese; Ashwini Nangia; Gautam R. Desiraju C-H...F Interactions in the Crystal Structures of Some Fluorobenzenes Journal of the American Chemical Society, 1998, 120, 8702-8710
4107378	CIF	C9 H5 O5 Re	P -1	6.9074; 7.8604; 9.561 81.332; 84.602; 72.896	489.81	Liu, Yu; Spingler, Bernhard; Schmutz, Paul; Alberto, Roger Metal-Mediated Retro Diels-Alder of Dicyclopentadiene Derivatives: A Convenient Synthesis of [(Cp-R)M(CO)3] (M = 99mTc, Re) Complexes Journal of the American Chemical Society, 2008, 130, 1554-1555
4124103	CIF	Nd Te3	C 2 c m	4.3469; 25.851; 4.3629 90; 90; 90	490.267	Malliakas, C.; Kim, H.-J.; Billinge, S.J.L.; Kanatzidis, M.G. Square nets of tellurium: rare-earth dependent variation in the charge-density wave of RETe3 (RE = rare-earth element) Journal of the American Chemical Society, 2005, 127, 6510-6511
4131688	CIF	C24 H24 N2 O2	P -1	4.7918; 5.431; 19.0454 88.299; 89.48; 81.756	490.3	Jordan, Robert S.; Li, Yolanda L.; Lin, Cheng-Wei; McCurdy, Ryan D.; Lin, Janice B.; Brosmer, Jonathan L.; Marsh, Kristofer L.; Khan, Saeed I.; Houk, K. N.; Kaner, Richard B.; Rubin, Yves Synthesis of N = 8 Armchair Graphene Nanoribbons from Four Distinct Polydiacetylenes. Journal of the American Chemical Society, 2017, 139, 15878-15890
4135409	CIF	C7 H13 F N O4 Re	P 1 n 1	8.8138; 6.0127; 9.259 90; 90.03; 90	490.678	Tang, Yuan-Yuan; Xie, Yongfa; Ai, Yong; Liao, Wei-Qiang; Li, Peng-Fei; Nakamura, Takayoshi; Xiong, Ren-Gen Organic Ferroelectric Vortex-Antivortex Domain Structure. Journal of the American Chemical Society, 2020, 142, 21932-21937
4110654	CIF	C16 H32 Li2 N2 O2	P -1	7.446; 8.187; 8.583 106.77; 98.97; 94.35	490.79	Gideon Fraenkel; Judith Gallucci; Hua Liu Perturbation of Conjugation in Internally Solvated Allylic Lithium Compounds: Variation of Ligand Structure. NMR and X-ray Crystallography Journal of the American Chemical Society, 2006, 128, 8211-8216
4134468	CIF	C11 H9 Cl S	P 1 21 1	8.353; 5.8263; 10.678 90; 109.178; 90	490.83	Xu, Bin; Troian-Gautier, Ludovic; Dykstra, Ryan; Martin, Robert T.; Gutierrez, Osvaldo; Tambar, Uttam K. Photocatalyzed Diastereoselective Isomerization of Cinnamyl Chlorides to Cyclopropanes. Journal of the American Chemical Society, 2020, 142, 6206-6215
4131119	CIF	C11 H11 F O3	P 1 21 1	4.5174; 6.8284; 15.9328 90; 92.4936; 90	491.01	Woerly, Eric M.; Banik, Steven M.; Jacobsen, Eric N. Enantioselective, Catalytic Fluorolactonization Reactions with a Nucleophilic Fluoride Source. Journal of the American Chemical Society, 2016, 138, 13858-13861
4105317	CIF	C18 H34 B2 Fe N2	P -1	5.944; 9.561; 9.609 113.82; 97.85; 92.99	491.4	Matthias Scheibitz; Haiyan Li; Jan Schnorr; Alejandro Sánchez Perucha; Michael Bolte; Hans-Wolfram Lerner; Frieder Jäkle; Matthias Wagner Ferrocenylhydridoborates: Synthesis, Structural Characterization, and Application to the Preparation of Ferrocenylborane Polymers Journal of the American Chemical Society, 2009, 131, 16319-16329
4127471	CIF	C11 H16 O2	P 1 21 1	5.36038; 7.31242; 12.53807 90; 90.2082; 90	491.456	Mato, Raquel; Manzano, Rubén; Reyes, Efraim; Carrillo, Luisa; Uria, Uxue; Vicario, Jose L. Catalytic Enantioselective Transannular Morita-Baylis-Hillman Reaction. Journal of the American Chemical Society, 2019, 141, 9495-9499
4108019	CIF	C8 H9 F2 N3 O4	P 1 21 1	9.015; 5.568; 10.058 90; 103.214; 90	491.5	Joseph J. Barchi; Rajeshri G. Karki; Marc C. Nicklaus; Maqbool A. Siddiqui; Clifford George; Igor A. Mikhailopulo; Victor E. Marquez Comprehensive Structural Studies of 2',3'-Difluorinated Nucleosides: Comparison of Theory, Solution, and Solid State Journal of the American Chemical Society, 2008, 130, 9048-9057
4124102	CIF	Pr Te3	C 2 c m	4.3566; 25.888; 4.3606 90; 90; 90	491.804	Malliakas, C.; Billinge, S.J.L.; Kanatzidis, M.G.; Kim, H.-J. Square nets of tellurium: rare-earth dependent variation in the charge-density wave of RETe3 (RE = rare-earth element) Journal of the American Chemical Society, 2005, 127, 6510-6511
4125072	CIF	Ba Hg Se2	P m c 21	4.358; 14.881; 7.59 90; 90; 90	492.22	Li, Chao; Yin, Wenlong; Gong, Pifu; Li, Xiaoshuang; Zhou, Molin; Mar, Arthur; Lin, Zheshuai; Yao, Jiyong; Wu, Yicheng; Chen, Chuangtian Trigonal Planar [HgSe3](4-) Unit: A New Kind of Basic Functional Group in IR Nonlinear Optical Materials with Large Susceptibility and Physicochemical Stability. Journal of the American Chemical Society, 2016, 138, 6135-6138
4105960	CIF	C20 H24 Br N O3	P 1	5.0852; 5.5751; 17.793 96.981; 93.8853; 99.0089	492.58	Tomonori Misaki; Kei Kawano; Takashi Sugimura Highly Z-Selective Asymmetric 1,4-Addition Reaction of 5H-Oxazol-4-ones with Alkynyl Carbonyl Compounds Catalyzed by Chiral Guanidines Journal of the American Chemical Society, 2011, 133, 5695-5697
4125399	CIF	C8 F4 N3 S2	P -1	7.7121; 8.0974; 9.705 65.868; 67.908; 67.474	493.28	Beldjoudi, Yassine; Arauzo, Ana; Palacio, Fernando; Pilkington, Melanie; Rawson, Jeremy M. Studies on a "Disappearing Polymorph": Thermal and Magnetic Characterization of α-p-NCC6F4CNSSN(•). Journal of the American Chemical Society, 2016, 138, 16779-16786
4110942	CIF	Nd Te3	C m c m	4.402; 25.72; 4.36 90; 90; 90	493.6	Christos D. Malliakas; Mercouri G. Kanatzidis Divergence in the Behavior of the Charge Density Wave inRETe3 (RE = Rare-Earth Element) with Temperature and RE Element Journal of the American Chemical Society, 2006, 128, 12612-12613
4108581	CIF	C10 H18 O2	P 1 21 1	5.3896; 9.8022; 9.3448 90; 90.939; 90	493.62	Bruce H. Lipshutz; Benjamin Amorelli; John B. Unger CuH-Catalyzed Enantioselective Intramolecular Reductive Aldol Reactions Generating Three New Contiguous Asymmetric Stereocenters Journal of the American Chemical Society, 2008, 130, 14378-14379
4102302	CIF	Au16 Bi4.78 Ca3.22	F -4 3 m	7.9046; 7.9046; 7.9046 90; 90; 90	493.9	Qisheng Lin; John D. Corbett Multiple Nonstoichiometric Phases with Discrete Composition Ranges in the CaAu5-CaAu4Bi-BiAu2 System. A Case Study of the Chemistry of Spinodal Decomposition Journal of the American Chemical Society, 2010, 132, 5662-5671
4110815	CIF	Bi Cu2 O6 P0.4 V0.6	P n m a	11.9736; 5.28702; 7.80964 90; 90; 90	494.387	Olivier Mentré; El Mostafa Ketatni; Marie Colmont; Marielle Huvé; Francis Abraham; Vaclav Petricek Structural Features of the Modulated BiCu2(P1-xVx)O6 Solid Solution; 4-D Treatment of x=0.87 Compound and Magnetic Spin-Gap to Gapless Transition in New Cu2+ Two-Leg Ladder Systems Journal of the American Chemical Society, 2006, 128, 10857-10867
4122994	CIF	C11 H15 N O2	P 1 21 1	5.8577; 6.6735; 12.7807 90; 98.084; 90	494.65	Gandhamsetty, Narasimhulu; Joung, Seewon; Park, Sung-Woo; Park, Sehoon; Chang, Sukbok Boron-Catalyzed Silylative Reduction of Quinolines: Selective sp(3) C-Si Bond Formation. Journal of the American Chemical Society, 2014, 141120154130001
4107430	CIF	C7 H15 N3 O5	P 1 21 1	7.775; 5.3753; 12.1491 90; 102.836; 90	495.06	Manish A. Mehta; Matthew T. Eddy; Seth A. McNeill; Frank D. Mills; Joanna R. Long Determination of Peptide Backbone Torsion Angles Using Double-Quantum Dipolar Recoupling Solid-State NMR Spectroscopy Journal of the American Chemical Society, 2008, 130, 2202-2212
4129761	CIF	C4 Mn17 Si2	P 1 21/m 1	6.4114; 7.6648; 10.4946 90; 106.247; 90	495.13	Fredrickson, Rie T.; Guo, Yiming; Fredrickson, Daniel C. Epitaxial Stabilization between Intermetallic and Carbide Domains in the Structures of Mn16SiC4 and Mn17Si2C4. Journal of the American Chemical Society, 2016, 138, 248-256
4135607	CIF	C H N5 O3	P 1 21/c 1	6.1997; 10.2689; 8.2547 90; 109.477; 90	495.45	Benz, Maximilian; Klapötke, Thomas M; Krumm, Burkhard; Lommel, Marcus; Stierstorfer, Jörg Nitrocarbamoyl Azide O<sub>2</sub>NN(H)C(O)N<sub>3</sub>: A Stable but Highly Energetic Member of the Carbonyl Azide Family. Journal of the American Chemical Society, 2021, 143, 1323-1327
4102301	CIF	Au8.18 Bi1.82 Ca2	F -4 3 m	7.9199; 7.9199; 7.9199 90; 90; 90	496.77	Qisheng Lin; John D. Corbett Multiple Nonstoichiometric Phases with Discrete Composition Ranges in the CaAu5-CaAu4Bi-BiAu2 System. A Case Study of the Chemistry of Spinodal Decomposition Journal of the American Chemical Society, 2010, 132, 5662-5671
4129064	CIF	C20 H32.01 N2 O2	P 63/m	7.01246; 7.01246; 11.67347 90; 90; 120	497.132	Dragulescu-Andrasi, Alina; Filatov, Alexander S.; Oakley, Richard T.; Li, Xiang; Lekin, Kristina; Huq, Ashfia; Pak, Chongin; Greer, Samuel M.; McKay, Johannes; Jo, Minyoung; Lengyel, Jeff; Hung, Ivan; Maradzike, Elvis; DePrince, A. Eugene; Stoian, Sebastian A.; Hill, Stephen; Hu, Yan-Yan; Shatruk, Michael Radical Dimerization in Plastic Organic Crystal Leads to Structural and Magnetic Bistability with Wide Thermal Hysteresis. Journal of the American Chemical Society, 2019
4124101	CIF	Ce Te3	C 2 c m	4.3732; 25.973; 4.3849 90; 90; 90	498.059	Malliakas, C.; Billinge, S.J.L.; Kim, H.-J.; Kanatzidis, M.G. Square nets of tellurium: rare-earth dependent variation in the charge-density wave of RE Te3 (RE= rare-earth element) Journal of the American Chemical Society, 2005, 127, 6510-6511
4131946	CIF	C20 H16 Br3 N4 Ru	P -1	7.2777; 8.2938; 9.0157 77.686; 83.158; 69.733	498.14	Miloserdov, Fedor M.; Kirillova, Mariia S.; Muratore, Michael E.; Echavarren, Antonio M. Unified Total Synthesis of Pyrroloazocine Indole Alkaloids Sheds Light on Their Biosynthetic Relationship. Journal of the American Chemical Society, 2018, 140, 5393-5400
4113696	CIF	C10 H12 O4	P -1	5.976; 7.55; 11.552 96.3; 90.03; 105.77	498.3	F. Albert Cotton; James P. Donahue; Carlos A. Murillo Polyunsaturated Dicarboxylate Tethers Connecting Dimolybdenum Redox and Chromophoric Centers: Syntheses, Structures, and Electrochemistry Journal of the American Chemical Society, 2003, 125, 5436-5450
4115858	CIF	C2 H24 B10 O22 S2	P -1	7.4735; 7.9376; 9.5097 77.594; 73.677; 68.076	498.4	Axel Herzog; Carolyn B. Knobler; M. Frederick Hawthorne Synthesis, Structure, and Reactivity of closo-2,3,4,5,6,7,8,9,10,11-Decahydroxy-1,12-bis(sulfonic acid)-1,12-dicarbadodecaborane(12) Journal of the American Chemical Society, 2001, 123, 12791-12797
4125400	CIF	C8 F4 N3 S2	P -1	7.755; 8.128; 9.746 65.67; 67.56; 67.47	498.4	Beldjoudi, Yassine; Arauzo, Ana; Palacio, Fernando; Pilkington, Melanie; Rawson, Jeremy M. Studies on a "Disappearing Polymorph": Thermal and Magnetic Characterization of α-p-NCC6F4CNSSN(•). Journal of the American Chemical Society, 2016, 138, 16779-16786
4119062	CIF	Ag Ba0.67 K0.33 Te2	I 4/m m m	4.624; 4.624; 23.326 90; 90; 90	498.742	Kannewurf, C.R.; Kanatzidis, M.G.; Guo, H.-Y.; Zhang, X.; Hogan, T.; Li, J.; Lee, S.; Foran, B. Distorted square nets of tellurium in the novel quaternary polytelluride K0.33 Ba0.67 Ag Te2 Journal of the American Chemical Society, 1995, 117, 10513-10520
4133321	CIF	C10 H9 Br O2 S	P 1 21 1	5.7304; 8.3275; 10.4712 90; 92.034; 90	499.37	Chen, Kai; Zhang, Shuo-Qing; Brandenberg, Oliver F.; Hong, Xin; Arnold, Frances H. Alternate Heme Ligation Steers Activity and Selectivity in Engineered Cytochrome P450-Catalyzed Carbene-Transfer Reactions. Journal of the American Chemical Society, 2018, 140, 16402-16407
4107615	CIF	C18 H14 I2 N4 O2	P -1	5.025; 7.676; 13.931 74.067; 89.448; 75.687	499.7	Christopher Wilhelm; Stephen A. Boyd; Samrat Chawda; Frank W. Fowler; Nancy S. Goroff; Gary P. Halada; Clare P. Grey; Joseph W. Lauher; Liang Luo; C. David Martin; John B. Parise; Cathy Tarabrella; Jeffrey A. Webb Pressure-Induced Polymerization of Diiodobutadiyne in Assembled Cocrystals Journal of the American Chemical Society, 2008, 130, 4415-4420
4135408	CIF	C7 H13 F N O4 Re	P 1 n 1	8.8349; 6.0723; 9.3144 90; 90.03; 90	499.7	Tang, Yuan-Yuan; Xie, Yongfa; Ai, Yong; Liao, Wei-Qiang; Li, Peng-Fei; Nakamura, Takayoshi; Xiong, Ren-Gen Organic Ferroelectric Vortex-Antivortex Domain Structure. Journal of the American Chemical Society, 2020, 142, 21932-21937
4102392	CIF	C9 H10 Li O6	P -1	7.5387; 8.0616; 9.2158 64.967; 83.532; 81.588	501.2	Wesley Walker; Sylvie Grugeon; Olivier Mentre; Stéphane Laruelle; Jean-Marie Tarascon; Fred Wudl Ethoxycarbonyl-Based Organic Electrode for Li-Batteries Journal of the American Chemical Society, 2010, 132, 6517-6523
4110146	CIF	C4 H8 N8 O8	P 1 21/n 1	6.5209; 10.761; 7.3062 90; 102.058; 90	501.37	Elizabeth A. Zhurova; Vladimir V. Zhurov; A. Alan Pinkerton Structure and Bonding in β-HMX-Characterization of a Trans-Annular N...N Interaction Journal of the American Chemical Society, 2007, 129, 13887-13893
4105371	CIF	C6 H10 O3	P 32	9.8337; 9.8337; 5.9948 90; 90; 120	502.04	Morris Markert; Ulf Scheffler; Rainer Mahrwald Asymmetric Histidine-Catalyzed Cross-Aldol Reactions of Enolizable Aldehydes: Access to Defined Configured Quaternary Stereogenic Centers Journal of the American Chemical Society, 2009, 131, 16642-16643
4106168	CIF	F3 H4 Mn N O3 P	P 1 21/n 1	5.3999; 13.1644; 7.4117 90; 107.501; 90	502.48	Jennifer A. Armstrong; Edward R. Williams; Mark T. Weller Fluoride-Rich, Hydrofluorothermal Routes to Functional Transition Metal (Mn, Fe, Co, Cu) Fluorophosphates Journal of the American Chemical Society, 2011, 133, 8252-8263
4114902	CIF	C2 H16 B9 N	P 1 21 1	5.6183; 9.0867; 9.844 90; 90.41; 90	502.54	Jonathan Bould; Robert Greatrex; John D. Kennedy; Daniel L. Ormsby; Michael G. S. Londesborough; Karen L. F. Callaghan; Mark Thornton-Pett; Trevor R. Spalding; Simon J. Teat; William Clegg; Hong Fang; Nigam P. Rath; Lawrence Barton Structural Chemistry of arachno-Nonaboranes Journal of the American Chemical Society, 2002, 124, 7429-7439
4102303	CIF	Au8 Bi2.64 Ca1.36	F -4 3 m	7.9505; 7.9505; 7.9505 90; 90; 90	502.55	Qisheng Lin; John D. Corbett Multiple Nonstoichiometric Phases with Discrete Composition Ranges in the CaAu5-CaAu4Bi-BiAu2 System. A Case Study of the Chemistry of Spinodal Decomposition Journal of the American Chemical Society, 2010, 132, 5662-5671
4111364	CIF	C12 H16 O2	P -1	6.4403; 6.8554; 12.826 74.611; 78.455; 67.987	502.95	Jun Yang; Mahender B. Dewal; Salvatore Profeta; Mark D. Smith; Youyong Li; Linda S. Shimizu Origins of Selectivity for the [2+2] Cycloaddition of α,β-unsaturated Ketones within a Porous Self-assembled Organic Framework Journal of the American Chemical Society, 2008, 130, 612-621
4110799	CIF	Cl3 H12 O6 Sc	P 1 21/c 1	6.5041; 6.5732; 11.938 90; 98.567; 90	504.7	Aaron J. Rossini; Robert W. Schurko Experimental and Theoretical Studies of 45Sc NMR Interactions in Solids Journal of the American Chemical Society, 2006, 128, 10391-10402
4124119	CIF	Be F2	C 1 2/c 1	6.97192; 12.02685; 6.96194 90; 120.02; 90	505.449	Zwijnenburg, M.A.; Bell, R.G.; Cora, F. Isomorphism of anhydrous tetrahedral halides and silicon chalcogenides: energy landscape of crystalline Be F2, Be Cl3, Si O2, and Si S2 Journal of the American Chemical Society, 2008, 130, 11082-11087
4135350	CIF	C11 H14 Br N	P 1 21 1	8.8938; 5.9958; 9.519 90; 94.883; 90	505.76	Yan, Xingchen; Ge, Luo; Castiñeira Reis, Marta; Harutyunyan, Syuzanna R. Nucleophilic Dearomatization of N-Heteroaromatics Enabled by Lewis Acids and Copper Catalysis. Journal of the American Chemical Society, 2020, 142, 20247-20256
4107602	CIF	C10 H16 O3	P -1	6.945; 7.426; 10.987 85.366; 86.896; 63.74	506.4	Maksim Royzen; Glenn P. A. Yap; Joseph M. Fox A Photochemical Synthesis of Functionalized trans-Cyclooctenes Driven by Metal Complexation Journal of the American Chemical Society, 2008, 130, 3760-3761
4130304	CIF	C23 H38 O3	P 1	6.2267; 6.7164; 13.4269 77.552; 80.072; 68.189	506.43	Obradors, Carla; Martinez, Ruben M.; Shenvi, Ryan A. Ph(i-PrO)SiH2: An Exceptional Reductant for Metal-Catalyzed Hydrogen Atom Transfers. Journal of the American Chemical Society, 2016, 138, 4962-4971
4123978	CIF	Cl4 H9 I O4	P 1 1 21/b	8.46; 11.34; 5.31 90; 90; 96.1	506.538	Bateman, R.J.; Bateman, L.R. Solid-state structure, nuclear quadrupole resonance spectrum, and the resultant symmetry implications for tetrachloro- iodic acid tetrahydrate Journal of the American Chemical Society, 1972, 94, 1130-1134
4104584	CIF	C10 H13 Br O2	P 1 21 1	6.2315; 8.0843; 10.0707 90; 92.451; 90	506.87	Sang Young Yun; Jun-Cheng Zheng; Daesung Lee Stereoelectronic Effect for the Selectivity in C-H Insertion of Alkylidene Carbenes and Its Application to the Synthesis of Platensimycin Journal of the American Chemical Society, 2009, 131, 8413-8415
4106169	CIF	F6 Mn2 Na4 O7 P2	P 1 2/n 1	7.7805; 8.0834; 8.1265 90; 97.343; 90	506.91	Jennifer A. Armstrong; Edward R. Williams; Mark T. Weller Fluoride-Rich, Hydrofluorothermal Routes to Functional Transition Metal (Mn, Fe, Co, Cu) Fluorophosphates Journal of the American Chemical Society, 2011, 133, 8252-8263
4116820	CIF	C6 H4 F2	P 1 21/n 1	7.4806; 5.9608; 11.725 90; 103.815; 90	507.7	Venkat R. Thalladi; Hans-Christoph Weiss; Dieter Bläser; Roland Boese; Ashwini Nangia; Gautam R. Desiraju C-H...F Interactions in the Crystal Structures of Some Fluorobenzenes Journal of the American Chemical Society, 1998, 120, 8702-8710
4109988	CIF	C13 H11 N	P 1 a 1	11.261; 7.6685; 5.8855 90; 92.597; 90	507.72	Shinji Yamada; Naoko Uematsu; Kaori Yamashita Role of Cation-π Interactions in the Photodimerization of trans-4-Styrylpyridines Journal of the American Chemical Society, 2007, 129, 12100-12101
4131536	CIF	C10 H9 F3 O S	P 1 21 1	8.187; 5.4348; 11.5306 90; 98.017; 90	508.04	Zhang, Hu; Buchwald, Stephen L. Palladium-Catalyzed Negishi Coupling of α-CF<sub>3</sub> Oxiranyl Zincate: Access to Chiral CF<sub>3</sub>-Substituted Benzylic Tertiary Alcohols. Journal of the American Chemical Society, 2017, 139, 11590-11594
4116477	CIF	C14 H20 N4 Ni S6	P -1	5.723; 9.58; 9.67 97.79; 104.12; 91.26	508.6	Maria Carla Aragoni; Massimiliano Arca; Francesco Demartin; Francesco A. Devillanova; Alessandra Garau; Francesco Isaia; Francesco Lelj; Vito Lippolis; Gaetano Verani New [M(R,R'timdt)2] Metal-Dithiolenes and Related Compounds (M = Ni, Pd, Pt; R,R'timdt = Monoanion of Disubstituted Imidazolidine-2,4,5-trithiones): An Experimental and Theoretical Investigation Journal of the American Chemical Society, 1999, 121, 7098-7107
4135406	CIF	C7 H13 F N O4 Re	A m m 2	6.1587; 8.8322; 9.3515 90; 90; 90	508.674	Tang, Yuan-Yuan; Xie, Yongfa; Ai, Yong; Liao, Wei-Qiang; Li, Peng-Fei; Nakamura, Takayoshi; Xiong, Ren-Gen Organic Ferroelectric Vortex-Antivortex Domain Structure. Journal of the American Chemical Society, 2020, 142, 21932-21937
4101591	CIF	Na6 Sn2 Zn	C 1 2/m 1	10.077; 5.4733; 9.316 90; 98.07; 90	508.7	Kim, Sung-Jin; Kraus, Florian; Faessler, Thomas F. Na6ZnSn2, Na4.24K1.76(1)ZnSn2, and Na20Zn8Sn11: Three Intermetallic Structures Containing the Linear {Sn-Zn-Sn}(6-) Unit JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2009, 131, 1469-1478
4124718	CIF	C21 H38 O6	P 1	6.2827; 7.1127; 12.6469 91.304; 91.32; 115.381	510.13	See, Yi Yang; Herrmann, Aaron T.; Aihara, Yoshinori; Baran, Phil S. Scalable C-H Oxidation with Copper: Synthesis of Polyoxypregnanes. Journal of the American Chemical Society, 2015, 137, 13776-13779
4105179	CIF	C4 H12 O10 Sr	P -1	6.4031; 8.4315; 10.4933 95.196; 106.402; 107.052	510.2	Leah N. Appelhans; Monica Kosa; A. V. Radha; Petra Simoncic; Alexandra Navrotsky; Michele Parrinello; Anthony K. Cheetham Phase Selection and Energetics in Chiral Alkaline Earth Tartrates and Their Racemic and Meso Analogues: Synthetic, Structural, Computational, and Calorimetric Studies Journal of the American Chemical Society, 2009, 131, 15375-15386
4118905	CIF	C21 H23 N O5 S	P 1	5.657; 9.558; 10.914 111.971; 98.331; 104.655	510.2	Mahiuddin Baidya; Kimberly A. Griffin; Hisashi Yamamoto Catalytic Enantioselective O-Nitrosocarbonyl Aldol Reaction of β-Dicarbonyl Compounds Journal of the American Chemical Society, 2012, 134, 18566-18569
4125188	CIF	Ca6 Fe0.52 Li0.48 N3 Te2	P 42/m	8.718; 8.718; 6.719 90; 90; 90	510.7	Dickman, Matthew J.; Latturner, Susan E. Metal nitrides grown from Ca/Li flux: Ca6Te3N2 and new nitridoferrate(I) Ca6(LixFe1-x)Te2N3. Journal of the American Chemical Society, 2016
4124627	CIF	F14 O10 Re4 Xe3	P -1	7.7142; 8.0991; 10.0494 88.2797; 69.1278; 62.0249	510.91	Ivanova, Maria V.; Mercier, Hélène P A; Schrobilgen, Gary J. [XeOXeOXe](2+), the Missing Oxide of Xenon(II); Synthesis, Raman Spectrum, and X-ray Crystal Structure of [XeOXeOXe][μ-F(ReO2F3)2]2. Journal of the American Chemical Society, 2015, 137, 13398-13413
4121940	CIF	C24 H22 Cl N O3	P 1	6.3819; 9.1034; 9.7642 108.882; 103.887; 95.759	511.18	Li, Qing-Hua; Wei, Liang; Wang, Chun-Jiang Catalytic asymmetric 1,3-dipolar [3 + 6] cycloaddition of azomethine ylides with 2-acyl cycloheptatrienes: efficient construction of bridged heterocycles bearing piperidine moiety. Journal of the American Chemical Society, 2014, 136, 8685-8692
4104231	CIF	As3 Ca Fe4	P n m a	11.852; 3.7352; 11.549 90; 90; 90	511.27	Iliya Todorov; Duck Young Chung; Christos D. Malliakas; Quing'an Li; Thomas Bakas; Alexios Douvalis; Giancarlo Trimarchi; Kenneth Gray; John F. Mitchell; Arthur J. Freeman; Mercouri G. Kanatzidis CaFe4As3: A Metallic Iron Arsenide with Anisotropic Magnetic and Charge-Transport Properties Journal of the American Chemical Society, 2009, 131, 5405-5407
4110212	CIF	C7 H10 F N3 O3 S	P -1	7.169; 7.304; 11.532 72.377; 85.075; 62.944	511.6	Matthew J. Horner; K. Travis Holman; Michael D. Ward Architectural Diversity and Elastic Networks in Hydrogen-Bonded Host Frameworks: From Molecular Jaws to Cylinders Journal of the American Chemical Society, 2007, 129, 14640-14660
4134497	CIF	F H5.27 K0.68 N1.32 O3 P	P n a 21	7.9303; 10.8767; 5.933 90; 90; 90	511.75	Pan, Chun-Ya; Yang, Xin-Rui; Xiong, Lin; Lu, Zhong-Wei; Zhen, Bo-Yu; Sui, Xin; Deng, Xue-Bin; Chen, Ling; Wu, Li-Ming Solid-State Nonlinear Optical Switch with the Widest Switching Temperature Range Owing to Its Continuously Tunable <i>T</i><sub>c</sub>. Journal of the American Chemical Society, 2020, 142, 6423-6431
4104229	CIF	As3 Ca Fe4	P n m a	11.8649; 3.7309; 11.5611 90; 90; 90	511.77	Iliya Todorov; Duck Young Chung; Christos D. Malliakas; Quing'an Li; Thomas Bakas; Alexios Douvalis; Giancarlo Trimarchi; Kenneth Gray; John F. Mitchell; Arthur J. Freeman; Mercouri G. Kanatzidis CaFe4As3: A Metallic Iron Arsenide with Anisotropic Magnetic and Charge-Transport Properties Journal of the American Chemical Society, 2009, 131, 5405-5407
4121631	CIF	C24 H20 Br N O3	P 1	7.354; 8.433; 9.291 71.877; 79.797; 69.628	511.8	Li, Xiabing; Coldham, Iain Synthesis of 1,1-Disubstituted Tetrahydroisoquinolines by Lithiation and Substitution, with in Situ IR Spectroscopy and Configurational Stability Studies. Journal of the American Chemical Society, 2014, 136, 5551
4102813	CIF	C22 H29 B O4	P 1	6.2174; 9.1621; 10.3772 68.885; 72.909; 71.408	511.84	Jeannette M. O'Brien; Kang-sang Lee; Amir H. Hoveyda Enantioselective Synthesis of Boron-Substituted Quaternary Carbons by NHC-Cu-Catalyzed Boronate Conjugate Additions to Unsaturated Carboxylic Esters, Ketones, or Thioesters Journal of the American Chemical Society, 2010, 132, 10630-10633
4102592	CIF	Ho3 O3 Sb	C 1 2/m 1	13.014; 3.8218; 11.679 90; 118.213; 90	511.87	Peng Wang; Scott Forbes; Taras Kolodiazhnyi; Kosuke Kosuda; Yurij Mozharivskyj Synthesis, Crystal and Electronic Structures of New Narrow-Band-Gap Semiconducting Antimonide Oxides RE3SbO3 and RE8Sb3-δO8, with RE = La, Sm, Gd, and Ho Journal of the American Chemical Society, 2010, 132, 8795-8803
4112312	CIF	C20 H22 F6 S2 Sb	P -1	7.68; 8.211; 9.594 96.716; 113.151; 107.298	511.9	Tohru Nishinaga; Atsushi Wakamiya; Daisuke Yamazaki; Koichi Komatsu Crystal Structures and Spectroscopic Characterization of Radical Cations and Dications of Oligothiophenes Stabilized by Annelation with Bicyclo[2.2.2]octene Units: Sterically Segregated Cationic Oligothiophenes Journal of the American Chemical Society, 2004, 126, 3163-3174
4104230	CIF	As3 Ca Fe4	P n m a	11.8656; 3.7322; 11.5622 90; 90; 90	512.03	Iliya Todorov; Duck Young Chung; Christos D. Malliakas; Quing'an Li; Thomas Bakas; Alexios Douvalis; Giancarlo Trimarchi; Kenneth Gray; John F. Mitchell; Arthur J. Freeman; Mercouri G. Kanatzidis CaFe4As3: A Metallic Iron Arsenide with Anisotropic Magnetic and Charge-Transport Properties Journal of the American Chemical Society, 2009, 131, 5405-5407
4121044	CIF	C4 H12 Mn N10	P 1 21/m 1	6.189; 13.173; 6.284 90; 90.129; 90	512.3	Xin-Hua Zhao; Xing-Cai Huang; Shao-Liang Zhang; Dong Shao; Hai-Yan Wei; Xin-Yi Wang Cation-Dependent Magnetic Ordering and Room-Temperature Bistability in Azido-Bridged Perovskite-Type Compounds Journal of the American Chemical Society, 2013, 135, 16006-16009
4130462	CIF	C26 H32 N2	P -1	7.5541; 7.9377; 9.1231 102.214; 102.818; 96.828	513.38	Sasaki, Shunsuke; Suzuki, Satoshi; Sameera, W. M. C.; Igawa, Kazunobu; Morokuma, Keiji; Konishi, Gen-Ichi Highly Twisted N,N-Dialkylamines as a Design Strategy to Tune Simple Aromatic Hydrocarbons as Steric Environment-Sensitive Fluorophores. Journal of the American Chemical Society, 2016, 138, 8194-8206
4129373	CIF	C8 H14 Br Cl O2	P 1 21 1	7.9216; 7.4237; 8.8915 90; 100.751; 90	513.71	Hu, Dennis X.; Seidl, Frederick J.; Bucher, Cyril; Burns, Noah Z. Catalytic chemo-, regio-, and enantioselective bromochlorination of allylic alcohols. Journal of the American Chemical Society, 2015, 137, 3795-3798
4123956	CIF	F12 Ge5	P 1 21/a 1	7.969; 7.57; 8.536 90; 93.03; 90	514.217	Taylor, J.C.; Wilson, P.W. Structures of fluorides. III. The structure of the mixedvalence fluoride Ge5 F12 Journal of the American Chemical Society, 1973, 95, 1834-1838
4113574	CIF	C11 H9 Cl O4	P 1 21 1	3.8998; 11.1155; 11.977 90; 97.46; 90	514.79	D. K. Barma; Abhijit Kundu; Hongming Zhang; Charles Mioskowski; J. R. Falck (Z)-α-Haloacrylates: An Exceptionally Stereoselective Preparation via Cr(II)-Mediated Olefination of Aldehydes with Trihaloacetates Journal of the American Chemical Society, 2003, 125, 3218-3219
4135405	CIF	C7 H13 F N O4 Re	A m m 2	6.2249; 8.8294; 9.3691 90; 90; 90	514.95	Tang, Yuan-Yuan; Xie, Yongfa; Ai, Yong; Liao, Wei-Qiang; Li, Peng-Fei; Nakamura, Takayoshi; Xiong, Ren-Gen Organic Ferroelectric Vortex-Antivortex Domain Structure. Journal of the American Chemical Society, 2020, 142, 21932-21937
4123415	CIF	C22 H22 Br N O3 S	P 1	7.4326; 8.4705; 8.8458 74.143; 74.315; 83.209	515.18	Wang, Sinan; Li, Xiangmin; Liu, Hongwei; Xu, Li; Zhuang, Jinchen; Li, Jian; Li, Hao; Wang, Wei Organocatalytic enantioselective direct additions of aldehydes to 4-vinylpyridines and electron-deficient vinylarenes and their synthetic applications. Journal of the American Chemical Society, 2015, 137, 2303-2310
4134496	CIF	F H8 K0.27 N1.73 O3 P	P 1 21/n 1	5.9761; 7.8611; 10.987 90; 91.941; 90	515.86	Pan, Chun-Ya; Yang, Xin-Rui; Xiong, Lin; Lu, Zhong-Wei; Zhen, Bo-Yu; Sui, Xin; Deng, Xue-Bin; Chen, Ling; Wu, Li-Ming Solid-State Nonlinear Optical Switch with the Widest Switching Temperature Range Owing to Its Continuously Tunable <i>T</i><sub>c</sub>. Journal of the American Chemical Society, 2020, 142, 6423-6431
4134495	CIF	F H8 K0.27 N1.73 O3 P	P 1 21/n 1	5.9756; 7.862; 10.9873 90; 91.939; 90	515.89	Pan, Chun-Ya; Yang, Xin-Rui; Xiong, Lin; Lu, Zhong-Wei; Zhen, Bo-Yu; Sui, Xin; Deng, Xue-Bin; Chen, Ling; Wu, Li-Ming Solid-State Nonlinear Optical Switch with the Widest Switching Temperature Range Owing to Its Continuously Tunable <i>T</i><sub>c</sub>. Journal of the American Chemical Society, 2020, 142, 6423-6431
4103276	CIF	C12 H24 N6 O6 S4	P -1	7.2548; 7.5417; 11.167 98.349; 98.643; 118.152	516	Airon C. Soegiarto; Angiolina Comotti; Michael D. Ward Controlled Orientation of Polyconjugated Guest Molecules in Tunable Host Cavities Journal of the American Chemical Society, 2010, 132, 14603-14616
4111082	CIF	C12 H32 S2 Si4	P -1	6.2586; 7.9795; 11.3208 104.223; 93.624; 107.762	516.03	Eric Block; Evgeny V. Dikarev; Richard S. Glass; Jin Jin; Bo Li; Xiaojie Li; Shao-Zhong Zhang Synthesis, Structure, and Chemistry of New, Mixed Group 14 and 16 Heterocycles: Nucleophile-Induced Ring Contraction of Mesocyclic Dications Journal of the American Chemical Society, 2006, 128, 14949-14961
4132051	CIF	C H5 I3 N2 Pb0.96	A m m 2	6.3652; 9.002; 9.0065 90; 90; 90	516.1	Spanopoulos, Ioannis; Ke, Weijun; Stoumpos, Constantinos C.; Schueller, Emily C.; Kontsevoi, Oleg Y.; Seshadri, Ram; Kanatzidis, Mercouri G. Unraveling the Chemical Nature of the 3D "Hollow" Hybrid Halide Perovskites. Journal of the American Chemical Society, 2018, 140, 5728-5742
4130167	CIF	C11 H11 Br O2	P 1 21 1	8.205; 7.412; 8.636 90; 100.618; 90	516.2	Garza, Victoria J.; Krische, Michael J. Hydroxymethylation beyond Carbonylation: Enantioselective Iridium-Catalyzed Reductive Coupling of Formaldehyde with Allylic Acetates via Enantiotopic π-Facial Discrimination. Journal of the American Chemical Society, 2016, 138, 3655-3658
4133486	CIF	C11 H11 F3 O2	P -1	5.028; 10.144; 10.796 109.16; 95.29; 92.72	516.2	Liu, Jie; Wei, Yongliang; Tang, Pingping Cobalt-Catalyzed Trifluoromethoxylation of Epoxides. Journal of the American Chemical Society, 2018, 140, 15194-15199
4104228	CIF	As3 Ca Fe4	P n m a	11.8953; 3.743; 11.61 90; 90; 90	516.92	Iliya Todorov; Duck Young Chung; Christos D. Malliakas; Quing'an Li; Thomas Bakas; Alexios Douvalis; Giancarlo Trimarchi; Kenneth Gray; John F. Mitchell; Arthur J. Freeman; Mercouri G. Kanatzidis CaFe4As3: A Metallic Iron Arsenide with Anisotropic Magnetic and Charge-Transport Properties Journal of the American Chemical Society, 2009, 131, 5405-5407
4103810	CIF	C K N7	P 1 21/c 1	9.7759; 6.299; 8.4533 90; 96.72; 90	516.96	Klapötke, Thomas M.; Stierstorfer, Jörg The CN~7~^-^ anion Journal of the American Chemical Society, 2009, 131, 1122-1134
4123982	CIF	Co I N2 O2	P n a m	10.58; 12.66; 3.86 90; 90; 90	517.019	Dahl, L.F.; de Gil, E.R.; Feltham, R.D. The solid-state structures of dinitrosyliron iodide and dinitrosylcobalt iodide: the stereochemical consequences of strong metal-metal interactions in ligand-bridged complexes Journal of the American Chemical Society, 1969, 91, 1653-1664
4134494	CIF	F H8 K0.27 N1.73 O3 P	P 1 21/n 1	5.9813; 7.8672; 10.9965 90; 91.916; 90	517.16	Pan, Chun-Ya; Yang, Xin-Rui; Xiong, Lin; Lu, Zhong-Wei; Zhen, Bo-Yu; Sui, Xin; Deng, Xue-Bin; Chen, Ling; Wu, Li-Ming Solid-State Nonlinear Optical Switch with the Widest Switching Temperature Range Owing to Its Continuously Tunable <i>T</i><sub>c</sub>. Journal of the American Chemical Society, 2020, 142, 6423-6431
4102220	CIF	C10 H10 N2 O4	P -1	5.9857; 9.3466; 9.4874 93.652; 100.48; 95.083	518.15	Matthew J. Kryger; Mitchell T. Ong; Susan A. Odom; Nancy R. Sottos; Scott R. White; Todd J. Martinez; Jeffrey S. Moore Masked Cyanoacrylates Unveiled by Mechanical Force Journal of the American Chemical Society, 2010, 132, 4558-4559
4107146	CIF	C10 H10 N2 O4	P -1	5.9857; 9.3466; 9.4874 93.652; 100.48; 95.083	518.15	Matthew J. Kryger; Alexander M. Munaretto; Jeffrey S. Moore Structure-Mechanochemical Activity Relationships for Cyclobutane Mechanophores Journal of the American Chemical Society, 2011, 133, 18992-18998
4132297	CIF	C12 H6 F4 N4	P 1 21/n 1	5.3834; 5.7482; 16.8992 90; 97.711; 90	518.21	Hashim, Mohamed I.; Le, Ha T. M.; Chen, Teng-Hao; Chen, Yu-Sheng; Daugulis, Olafs; Hsu, Chia-Wei; Jacobson, Allan J.; Kaveevivitchai, Watchareeya; Liang, Xiao; Makarenko, Tatyana; Miljanić, Ognjen Š; Popovs, Ilja; Tran, Hung Vu; Wang, Xiqu; Wu, Chia-Hua; Wu, Judy I. Dissecting Porosity in Molecular Crystals: Influence of Geometry, Hydrogen Bonding, and [π···π] Stacking on the Solid-State Packing of Fluorinated Aromatics. Journal of the American Chemical Society, 2018, 140, 6014-6026
4120038	CIF	C4 H6 N8 O8	P 1 21/c 1	6.1636; 5.0469; 16.7645 90; 95.648; 90	518.96	Alexander A. Dippold; Thomas M. Klapötke A Study of Dinitro-bis-1,2,4-triazole-1,1'-diol and Derivatives: Design of High-Performance Insensitive Energetic Materials by the Introduction of N-Oxides Journal of the American Chemical Society, 2013, 135, 9931-9938
4103754	CIF	C6 H13 N3 O7	P -1	4.4968; 10.4078; 11.821 70.645; 85.722; 84.971	519.36	Zhong Li; Frank W. Fowler; Joseph W. Lauher Weak Interactions Dominating the Supramolecular Self-Assembly in a Salt: A Designed Single-Crystal-to-Single-Crystal Topochemical Polymerization of a Terminal Aryldiacetylene Journal of the American Chemical Society, 2009, 131, 634-643
4104440	CIF	C12 H10 O4	P 1 21/m 1	3.876; 22.776; 5.892 90; 91.571; 90	519.9	Shi-Yao Yang; Panče Naumov; Shunichi Fukuzumi Topochemical Limits for Solid-State Photoreactivity by Fine Tuning of the π-π Interactions Journal of the American Chemical Society, 2009, 131, 7247-7249
4104610	CIF	C22 H34 Cl2 Pd2	P -1	6.5617; 7.4785; 11.1417 80.146; 75.201; 89.762	520.36	Marc D. Walter; Rebecca A. Moorhouse; Stephanie A. Urbin; Peter S. White; Maurice Brookhart γ-Agostic Species as Key Intermediates in the Vinyl Addition Polymerization of Norbornene with Cationic (allyl)Pd Catalysts: Synthesis and Mechanistic Insights Journal of the American Chemical Society, 2009, 131, 9055-9069
4116295	CIF	C4 Cl3 N5 S3	P 1 21/m 1	8.699; 6.8203; 9.4167 90; 111.261; 90	520.67	T. M. Barclay; A. W. Cordes; R. C. Haddon; M. E. Itkis; R. T. Oakley; R. W. Reed; H. Zhang Preparation and Characterization of a Neutral π-Radical Molecular Conductor Journal of the American Chemical Society, 1999, 121, 969-976
4102815	CIF	C12 H38 B4 N2 O6	P -1	8.499; 8.572; 8.883 117.05; 97.77; 107.32	521.6	Xuenian Chen; Ji-Cheng Zhao; Sheldon G. Shore Facile Synthesis of Aminodiborane and Inorganic Butane Analogue NH3BH2NH2BH3 Journal of the American Chemical Society, 2010, 132, 10658-10659
4124776	CIF	Ba8 Fe8 O21	F m -3 m	8.05; 8.05; 8.05 90; 90; 90	521.66	Erchak, M.; Ward, R.; Fankuchen, I. Reaction between Ferric Oxide and Barium Carbonate in the Solid Phase. Identification of Phases by X-Ray Diffraction Journal of the American Chemical Society, 1946, 68, 2085-2093
4134477	CIF	F H6.45 K0.39 N1.61 O3 P	P n a 21	7.9345; 11.0298; 5.9653 90; 90; 90	522.06	Pan, Chun-Ya; Yang, Xin-Rui; Xiong, Lin; Lu, Zhong-Wei; Zhen, Bo-Yu; Sui, Xin; Deng, Xue-Bin; Chen, Ling; Wu, Li-Ming Solid-State Nonlinear Optical Switch with the Widest Switching Temperature Range Owing to Its Continuously Tunable <i>T</i><sub>c</sub>. Journal of the American Chemical Society, 2020, 142, 6423-6431
4119552	CIF	C11 H14 N O3	P -1	8.0198; 8.3657; 8.8594 67.972; 87.261; 71.917	522.19	Megan H. Shaw; Ekaterina Y. Melikhova; Daniel P. Kloer; William G. Whittingham; John F. Bower Directing Group Enhanced Carbonylative Ring Expansions of Amino-Substituted Cyclopropanes: Rhodium-Catalyzed Multicomponent Synthesis of N-Heterobicyclic Enones Journal of the American Chemical Society, 2013, 135, 4992-4995
4104407	CIF	C18 H12 Au S12	P -1	6.2129; 7.2359; 11.9817 89.145; 96.038; 102.756	522.42	Yoshinori Okano; Biao Zhou; Hishashi Tanaka; Takafumi Adachi; Yasuo Ohishi; Masaki Takata; Shinobu Aoyagi; Eiji Nishibori; Makoto Sakata; Akiko Kobayashi; Hayao Kobayashi High-Pressure (up to 10.7 GPa) Crystal Structure of Single-Component Molecular Metal [Au(tmdt)2] Journal of the American Chemical Society, 2009, 131, 7169-7174
9012287	CIF	O4 Pb3	P -4 b 2	8.86; 8.86; 6.66 90; 90; 90	522.807	Gross, S. T. The crystal structure of Pb3O4 Journal of the American Chemical Society, 1943, 65, 1107-1110
4112229	CIF	C8 H19 N2 S	P -1	5.9699; 9.2877; 9.9338 72.505; 88.338; 84.661	523.04	D. Leusser; J. Henn; N. Kocher; B. Engels; D. Stalke SN versus S+N-: An Experimental and Theoretical Charge Density Study Journal of the American Chemical Society, 2004, 126, 1781-1793
4125494	CIF	C9 H9 N2 O5 S	P -1	5.4297; 9.1562; 10.8346 93.508; 97.284; 100.633	523.15	Karak, Suvendu; Kandambeth, Sharath; Biswal, Bishnu P.; Sasmal, Himadri Sekhar; Kumar, Sushil; Pachfule, Pradip; Banerjee, Rahul Constructing Ultraporous Covalent Organic Frameworks in Seconds via an Organic Terracotta Process. Journal of the American Chemical Society, 2017, 139, 1856-1862
4134492	CIF	F H6.89 K0.28 N1.72 O3 P	P n a 21	7.9057; 11.0964; 5.9676 90; 90; 90	523.51	Pan, Chun-Ya; Yang, Xin-Rui; Xiong, Lin; Lu, Zhong-Wei; Zhen, Bo-Yu; Sui, Xin; Deng, Xue-Bin; Chen, Ling; Wu, Li-Ming Solid-State Nonlinear Optical Switch with the Widest Switching Temperature Range Owing to Its Continuously Tunable <i>T</i><sub>c</sub>. Journal of the American Chemical Society, 2020, 142, 6423-6431
4134493	CIF	F H6.86 K0.28 N1.72 O3 P	P n a 21	7.9048; 11.0997; 5.9682 90; 90; 90	523.66	Pan, Chun-Ya; Yang, Xin-Rui; Xiong, Lin; Lu, Zhong-Wei; Zhen, Bo-Yu; Sui, Xin; Deng, Xue-Bin; Chen, Ling; Wu, Li-Ming Solid-State Nonlinear Optical Switch with the Widest Switching Temperature Range Owing to Its Continuously Tunable <i>T</i><sub>c</sub>. Journal of the American Chemical Society, 2020, 142, 6423-6431
4134491	CIF	F H8 K0.28 N1.72 O3 P	P n a 21	7.9076; 11.0973; 5.9692 90; 90; 90	523.82	Pan, Chun-Ya; Yang, Xin-Rui; Xiong, Lin; Lu, Zhong-Wei; Zhen, Bo-Yu; Sui, Xin; Deng, Xue-Bin; Chen, Ling; Wu, Li-Ming Solid-State Nonlinear Optical Switch with the Widest Switching Temperature Range Owing to Its Continuously Tunable <i>T</i><sub>c</sub>. Journal of the American Chemical Society, 2020, 142, 6423-6431
4132048	CIF	C H5 I3 N2 Pb0.743	P 4 b m	9.0452; 9.0452; 6.4036 90; 90; 90	523.91	Spanopoulos, Ioannis; Ke, Weijun; Stoumpos, Constantinos C.; Schueller, Emily C.; Kontsevoi, Oleg Y.; Seshadri, Ram; Kanatzidis, Mercouri G. Unraveling the Chemical Nature of the 3D "Hollow" Hybrid Halide Perovskites. Journal of the American Chemical Society, 2018, 140, 5728-5742
4132049	CIF	C H0 I3 N2 Pb0.755	P 4/m b m	9.0452; 9.0452; 6.4036 90; 90; 90	523.91	Spanopoulos, Ioannis; Ke, Weijun; Stoumpos, Constantinos C.; Schueller, Emily C.; Kontsevoi, Oleg Y.; Seshadri, Ram; Kanatzidis, Mercouri G. Unraveling the Chemical Nature of the 3D "Hollow" Hybrid Halide Perovskites. Journal of the American Chemical Society, 2018, 140, 5728-5742
4108921	CIF	H16 Na2 O12 S	P -1	7.8865; 8.096; 8.2521 85.73; 86.239; 88.59	524.2	Iain D. H. Oswald; Andrea Hamilton; Christopher Hall; William G. Marshall; Timothy J. Prior; Colin R. Pulham In Situ Characterization of Elusive Salt Hydrates-The Crystal Structures of the Heptahydrate and Octahydrate of Sodium Sulfate Journal of the American Chemical Society, 2008, 130, 17795-17800
4128920	CIF	C5 H6 O3	P 1 21/c 1	6.1911; 7.129; 12.2554 90; 104.026; 90	524.78	McGuire, Thomas M.; Pérale, Cécile; Castaing, Rémi; Kociok-Köhn, Gabriele; Buchard, Antoine Divergent Catalytic Strategies for the <i>Cis</i>/<i>Trans</i> Stereoselective Ring-Opening Polymerization of a Dual Cyclic Carbonate/Olefin Monomer. Journal of the American Chemical Society, 2019, 141, 13301-13305
4109897	CIF	Cu2 Mn2.94 O7.42 S2 Sr4	I 4/m m m	3.9046; 3.9046; 34.4682 90; 90; 90	525.5	Geoffrey Hyett; Nicolas Barrier; Simon J. Clarke; Joke Hadermann Topotactic Oxidative and Reductive Control of the Structures and Properties of Layered Manganese Oxychalcogenides Journal of the American Chemical Society, 2007, 129, 11192-11201
4134490	CIF	F H8 K0.3 N1.71 O3 P	P n a 21	7.9171; 11.109; 5.9766 90; 90; 90	525.65	Pan, Chun-Ya; Yang, Xin-Rui; Xiong, Lin; Lu, Zhong-Wei; Zhen, Bo-Yu; Sui, Xin; Deng, Xue-Bin; Chen, Ling; Wu, Li-Ming Solid-State Nonlinear Optical Switch with the Widest Switching Temperature Range Owing to Its Continuously Tunable <i>T</i><sub>c</sub>. Journal of the American Chemical Society, 2020, 142, 6423-6431
4104441	CIF	C12 H10 O4	P 1 21/m 1	3.8266; 23.0145; 5.9776 90; 91.777; 90	526.18	Shi-Yao Yang; Panče Naumov; Shunichi Fukuzumi Topochemical Limits for Solid-State Photoreactivity by Fine Tuning of the π-π Interactions Journal of the American Chemical Society, 2009, 131, 7247-7249
4128474	CIF	C9 H11 Cl2 O P	P 1 21/m 1	8.0851; 6.8766; 10.0457 90; 109.579; 90	526.23	Arz, Marius I.; Annibale, Vincent T.; Kelly, Nicole L.; Hanna, John V.; Manners, Ian Ring-Opening Polymerization of Cyclic Phosphonates: Access to Inorganic Polymers with a P<sup>V</sup>-O Main Chain. Journal of the American Chemical Society, 2019, 141, 2894-2899
4122893	CIF	C H8 I3 N O Pb	P 1 21/m 1	10.3939; 4.6419; 11.1181 90; 101.161; 90	526.27	Hao, Feng; Stoumpos, Constantinos C.; Liu, Zhao; Chang, Robert P. H.; Kanatzidis, Mercouri G. Controllable Perovskite Crystallization at a Gas‒Solid Interface for Hole Conductor-Free Solar Cells with Steady Power Conversion Efficiency over 10% Journal of the American Chemical Society, 2014, 141106073145004
4109397	CIF	C7 H12 Cu O11	P -1	7.729; 8.805; 9.393 62.493; 81.809; 68.261	526.3	Jarrod F. Eubank; Victor Ch. Kravtsov; Mohamed Eddaoudi Synthesis of Organic Photodimeric Cage Molecules Based on Cycloaddition via Metal-Ligand Directed Assembly Journal of the American Chemical Society, 2007, 129, 5820-5821
4116728	CIF	C12 H11 F O4	C 1 2/m 1	13.798; 6.489; 5.8854 90; 92.38; 90	526.5	Hermann Irngartinger; Stefan Strack Electron Density Distribution in a 1,2-Difluorinated Cubane Derivative Journal of the American Chemical Society, 1998, 120, 5818-5819
4131929	CIF	C10 H16 Cl2 Cu N16 O6	P -1	6.7837; 8.182; 10.1959 108.068; 101.188; 90.137	526.6	Wurzenberger, Maximilian H. H.; Szimhardt, Norbert; Stierstorfer, Jörg Copper(II) Chlorate Complexes: The Renaissance of a Forgotten and Misjudged Energetic Anion. Journal of the American Chemical Society, 2018, 140, 3206-3209
4134489	CIF	F H8 K0.28 N1.72 O3 P	P n a 21	7.9247; 11.1134; 5.9812 90; 90; 90	526.77	Pan, Chun-Ya; Yang, Xin-Rui; Xiong, Lin; Lu, Zhong-Wei; Zhen, Bo-Yu; Sui, Xin; Deng, Xue-Bin; Chen, Ling; Wu, Li-Ming Solid-State Nonlinear Optical Switch with the Widest Switching Temperature Range Owing to Its Continuously Tunable <i>T</i><sub>c</sub>. Journal of the American Chemical Society, 2020, 142, 6423-6431
4105031	CIF	As F9 O Xe3	P 1 c 1	6.7107; 9.115; 8.674 90; 96.851; 90	526.8	Michael Gerken; Matthew D. Moran; Hélène P. A. Mercier; Bernard E. Pointner; Gary J. Schrobilgen; Berthold Hoge; Karl O. Christe; Jerry A. Boatz On the XeF+/H2O System: Synthesis and Characterization of the Xenon(II) Oxide Fluoride Cation, FXeOXeFXeF+ Journal of the American Chemical Society, 2009, 131, 13474-13489
4134488	CIF	F H8 K0.29 N1.71 O3 P	P n a 21	7.9297; 11.1111; 5.982 90; 90; 90	527.06	Pan, Chun-Ya; Yang, Xin-Rui; Xiong, Lin; Lu, Zhong-Wei; Zhen, Bo-Yu; Sui, Xin; Deng, Xue-Bin; Chen, Ling; Wu, Li-Ming Solid-State Nonlinear Optical Switch with the Widest Switching Temperature Range Owing to Its Continuously Tunable <i>T</i><sub>c</sub>. Journal of the American Chemical Society, 2020, 142, 6423-6431
4103568	CIF	C8 H12 N6 O3	P -1	4.6631; 9.9982; 12.2965 70.93; 81.342; 77.812	527.55	Matthew W. Powner; John D. Sutherland; Jack W. Szostak Chemoselective Multicomponent One-Pot Assembly of Purine Precursors in Water Journal of the American Chemical Society, 2010, 132, 16677-16688
4134190	CIF	C23 H37 N O5	P 1	7.0005; 7.3078; 10.9418 71.334; 87.561; 84.38	527.73	Guo, Yinliang; Guo, Zhixian; Lu, Jia-Tian; Fang, Runting; Chen, Si-Cong; Luo, Tuoping Total Synthesis of (-)-Batrachotoxinin A: A Local-Desymmetrization Approach. Journal of the American Chemical Society, 2020, 142, 3675-3679
4111084	CIF	C12 H32 Se2 Si4	P -1	6.2293; 8.0571; 11.4887 103.891; 94.182; 107.231	528.14	Eric Block; Evgeny V. Dikarev; Richard S. Glass; Jin Jin; Bo Li; Xiaojie Li; Shao-Zhong Zhang Synthesis, Structure, and Chemistry of New, Mixed Group 14 and 16 Heterocycles: Nucleophile-Induced Ring Contraction of Mesocyclic Dications Journal of the American Chemical Society, 2006, 128, 14949-14961
4103762	CIF	C18 H34 N4 O6	P -1	5.0552; 9.651; 11.101 81.894; 81.684; 83.687	528.3	Zhong Li; Frank W. Fowler; Joseph W. Lauher Weak Interactions Dominating the Supramolecular Self-Assembly in a Salt: A Designed Single-Crystal-to-Single-Crystal Topochemical Polymerization of a Terminal Aryldiacetylene Journal of the American Chemical Society, 2009, 131, 634-643
4110995	CIF	C12 H24 Ag Cl2 O8 S6	P 3	10.851; 10.851; 5.186 90; 90; 120	528.8	Jennifer L. Shaw; Joanna Wolowska; David Collison; Judith A. K. Howard; Eric J. L. McInnes; Jonathan McMaster; Alexander J. Blake; Claire Wilson; Martin Schröder Redox Non-innocence of Thioether Macrocycles: Elucidation of the Electronic Structures of Mononuclear Complexes of Gold(II) and Silver(II) Journal of the American Chemical Society, 2006, 128, 13827-13839
1010376	CIF	Cd Cl3 H4 N	P n a m	8.96; 14.87; 3.97 90; 90; 90	528.9	Brasseur, H; Pauling, L The Crystal Structure of Ammonium Cadmium Chloride, N H~4~ Cd Cl~3~ Journal of the American Chemical Society, 1938, 60, 2886-2890
4103761	CIF	C20 H26 N4 O6	P -1	4.9193; 10.2941; 10.765 88.508; 76.911; 85.008	528.95	Zhong Li; Frank W. Fowler; Joseph W. Lauher Weak Interactions Dominating the Supramolecular Self-Assembly in a Salt: A Designed Single-Crystal-to-Single-Crystal Topochemical Polymerization of a Terminal Aryldiacetylene Journal of the American Chemical Society, 2009, 131, 634-643
4124621	CIF	Cl4 H12 N4 Pt2	P 4/m n c	9.03; 9.03; 6.49 90; 90; 90	529.2	Atoji, M.; Rundle, R.E.; Richardson, J.W.jr. On the crystal structures of the magnus salts, Pt (N H3)4 Pt Cl4 Journal of the American Chemical Society, 1957, 79, 3017-3020
4129553	CIF	C9 H9 Br2 I	P -1	7.7672; 9.2673; 9.2845 119.915; 95.254; 107.197	529.812	Ichikawa, Jun-ichi; Hoshino, Norihisa; Takeda, Takashi; Akutagawa, Tomoyuki Collective In-Plane Molecular Rotator Based on Dibromoiodomesitylene π-Stacks. Journal of the American Chemical Society, 2015, 137, 13155-13160
4134505	CIF	F H8 K0.04 N1.97 O3 P	P 1 21/n 1	6.043; 7.8506; 11.178 90; 92.373; 90	529.84	Pan, Chun-Ya; Yang, Xin-Rui; Xiong, Lin; Lu, Zhong-Wei; Zhen, Bo-Yu; Sui, Xin; Deng, Xue-Bin; Chen, Ling; Wu, Li-Ming Solid-State Nonlinear Optical Switch with the Widest Switching Temperature Range Owing to Its Continuously Tunable <i>T</i><sub>c</sub>. Journal of the American Chemical Society, 2020, 142, 6423-6431
4112660	CIF	C18 H33 N3 O5	P 1	4.846; 5.949; 19.861 85; 88.23; 68.31	530	Dan Yang; Yu-Hui Zhang; Bing Li; Dan-Wei Zhang; Jenny Chun-Yu Chan; Nian-Yong Zhu; Shi-Wei Luo; Yun-Dong Wu Effect of Side Chains on Turns and Helices in Peptides of β3-Aminoxy Acids Journal of the American Chemical Society, 2004, 126, 6956-6966
4105415	CIF	C22 H28 N4 O6	P -1	5.1754; 10.9294; 10.9423 118.826; 91.381; 99.872	530.11	Christer B. Aakeröy; Safiyyah Forbes; John Desper Using Cocrystals To Systematically Modulate Aqueous Solubility and Melting Behavior of an Anticancer Drug Journal of the American Chemical Society, 2009, 131, 17048-17049
4134487	CIF	F H8 K0.06 N1.94 O3 P	P 1 21/n 1	6.0395; 7.8631; 11.1748 90; 92.309; 90	530.25	Pan, Chun-Ya; Yang, Xin-Rui; Xiong, Lin; Lu, Zhong-Wei; Zhen, Bo-Yu; Sui, Xin; Deng, Xue-Bin; Chen, Ling; Wu, Li-Ming Solid-State Nonlinear Optical Switch with the Widest Switching Temperature Range Owing to Its Continuously Tunable <i>T</i><sub>c</sub>. Journal of the American Chemical Society, 2020, 142, 6423-6431
4134486	CIF	F H8 K0.05 N1.95 O3 P	P 1 21/n 1	6.0398; 7.8659; 11.1767 90; 92.289; 90	530.56	Pan, Chun-Ya; Yang, Xin-Rui; Xiong, Lin; Lu, Zhong-Wei; Zhen, Bo-Yu; Sui, Xin; Deng, Xue-Bin; Chen, Ling; Wu, Li-Ming Solid-State Nonlinear Optical Switch with the Widest Switching Temperature Range Owing to Its Continuously Tunable <i>T</i><sub>c</sub>. Journal of the American Chemical Society, 2020, 142, 6423-6431
4134504	CIF	F H8 K0.03 N1.97 O3 P	P 1 21/n 1	6.0442; 7.8558; 11.1835 90; 92.34; 90	530.57	Pan, Chun-Ya; Yang, Xin-Rui; Xiong, Lin; Lu, Zhong-Wei; Zhen, Bo-Yu; Sui, Xin; Deng, Xue-Bin; Chen, Ling; Wu, Li-Ming Solid-State Nonlinear Optical Switch with the Widest Switching Temperature Range Owing to Its Continuously Tunable <i>T</i><sub>c</sub>. Journal of the American Chemical Society, 2020, 142, 6423-6431
4134485	CIF	F H8 K0.05 N1.94 O3 P	P 1 21/n 1	6.0398; 7.8673; 11.1779 90; 92.279; 90	530.72	Pan, Chun-Ya; Yang, Xin-Rui; Xiong, Lin; Lu, Zhong-Wei; Zhen, Bo-Yu; Sui, Xin; Deng, Xue-Bin; Chen, Ling; Wu, Li-Ming Solid-State Nonlinear Optical Switch with the Widest Switching Temperature Range Owing to Its Continuously Tunable <i>T</i><sub>c</sub>. Journal of the American Chemical Society, 2020, 142, 6423-6431
4134484	CIF	F H8 K0.06 N1.94 O3 P	P 1 21/n 1	6.0404; 7.8708; 11.1807 90; 92.268; 90	531.15	Pan, Chun-Ya; Yang, Xin-Rui; Xiong, Lin; Lu, Zhong-Wei; Zhen, Bo-Yu; Sui, Xin; Deng, Xue-Bin; Chen, Ling; Wu, Li-Ming Solid-State Nonlinear Optical Switch with the Widest Switching Temperature Range Owing to Its Continuously Tunable <i>T</i><sub>c</sub>. Journal of the American Chemical Society, 2020, 142, 6423-6431
4134503	CIF	F H8 K0.03 N1.97 O3 P	P 1 21/n 1	6.0454; 7.8617; 11.189 90; 92.319; 90	531.35	Pan, Chun-Ya; Yang, Xin-Rui; Xiong, Lin; Lu, Zhong-Wei; Zhen, Bo-Yu; Sui, Xin; Deng, Xue-Bin; Chen, Ling; Wu, Li-Ming Solid-State Nonlinear Optical Switch with the Widest Switching Temperature Range Owing to Its Continuously Tunable <i>T</i><sub>c</sub>. Journal of the American Chemical Society, 2020, 142, 6423-6431
4134483	CIF	F H8 K0.04 N1.96 O3 P	P 1 21/n 1	6.041; 7.874; 11.1841 90; 92.26; 90	531.58	Pan, Chun-Ya; Yang, Xin-Rui; Xiong, Lin; Lu, Zhong-Wei; Zhen, Bo-Yu; Sui, Xin; Deng, Xue-Bin; Chen, Ling; Wu, Li-Ming Solid-State Nonlinear Optical Switch with the Widest Switching Temperature Range Owing to Its Continuously Tunable <i>T</i><sub>c</sub>. Journal of the American Chemical Society, 2020, 142, 6423-6431
4134502	CIF	F H8 K0.01 N1.99 O3 P	P 1 21/n 1	6.0447; 7.8661; 11.1926 90; 92.297; 90	531.76	Pan, Chun-Ya; Yang, Xin-Rui; Xiong, Lin; Lu, Zhong-Wei; Zhen, Bo-Yu; Sui, Xin; Deng, Xue-Bin; Chen, Ling; Wu, Li-Ming Solid-State Nonlinear Optical Switch with the Widest Switching Temperature Range Owing to Its Continuously Tunable <i>T</i><sub>c</sub>. Journal of the American Chemical Society, 2020, 142, 6423-6431
4102673	CIF	C11 H9 Br O3	P 1 21 1	5.3946; 7.6287; 12.9305 90; 91.456; 90	531.97	Ravi P. Singh; Bruce M. Foxman; Li Deng Asymmetric Vinylogous Aldol Reaction of Silyloxy Furans with a Chiral Organic Salt Journal of the American Chemical Society, 2010, 132, 9558-9560
4130898	CIF	C16 H7 N O3	P -1	7.2916; 8.7529; 9.7443 88.49; 69.51; 67.04	532	Zhylitskaya, Halina; Cybińska, Joanna; Chmielewski, Piotr; Lis, Tadeusz; Stępień, Marcin Bandgap Engineering in π-Extended Pyrroles. A Modular Approach to Electron-Deficient Chromophores with Multi-Redox Activity. Journal of the American Chemical Society, 2016, 138, 11390-11398

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