Crystallography Open Database

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4131513 CIFC8 H32 Cl10 N4 Pb3A 21 m a8.024; 45.498; 8.08
90; 90; 90
2950Mao, Lingling; Wu, Yilei; Stoumpos, Constantinos C.; Traore, Boubacar; Katan, Claudine; Even, Jacky; Wasielewski, Michael R.; Kanatzidis, Mercouri G.
Tunable White-Light Emission in Single-Cation-Templated Three-Layered 2D Perovskites (CH<sub>3</sub>CH<sub>2</sub>NH<sub>3</sub>)<sub>4</sub>Pb<sub>3</sub>Br<sub>10-x</sub>Cl<sub>x</sub>.
Journal of the American Chemical Society, 2017, 139, 11956-11963
4344947 CIFC9 H30 I7 N3 Sn2A e 2 a9.0513; 9.044; 36.226
90; 90; 90
2965.5Stoumpos, Constantinos C.; Mao, Lingling; Malliakas, Christos D.; Kanatzidis, Mercouri G.
Structure-Band Gap Relationships in Hexagonal Polytypes and Low-Dimensional Structures of Hybrid Tin Iodide Perovskites.
Inorganic chemistry, 2017, 56, 56-73
1560680 CIFGa S9 Sb Y4A e a 213.48; 13.79; 13.99
90; 90; 90
2600.6Wang, Yue; Zou, Xiaochuan; Feng, Xia; Shi, Yongfang; Wu, Liming
Quaternary non-centrosymmetric sulfide Y 4 GaSbS 9 : Syntheses, structures, optical properties and theoretical studies
Journal of Solid State Chemistry, 2017, 245, 110-114
2311868 CIFC28 H28 F6 Li N4 PA e a 224.725; 14.7026; 15.8325
90; 90; 90
5755.5Jalil, AbdelAziz; Clymer, Rebecca N.; Hamilton, Clifton R.; Vaddypally, Shivaiah; Gau, Michael R.; Zdilla, Michael J.
Structure of salts of lithium chloride and lithium hexafluorophosphate as solvates with pyridine and vinylpyridine and structural comparisons: (C<sub>5</sub>H<sub>5</sub>N)LiPF<sub>6</sub>, [p-(CH<sub>2</sub>=CH)C<sub>5</sub>H<sub>4</sub>N]LiPF<sub>6</sub>, [(C<sub>5</sub>H<sub>5</sub>N)LiCl]<sub>n</sub>, and [p-(CH<sub>2</sub>=CH)C<sub>5</sub>H<sub>4</sub>N]<sub>2</sub>Li(μ-Cl)<sub>2</sub>Li[p-(CH<sub>2</sub>=CH)C<sub>5</sub>H<sub>4</sub>N]<sub>2</sub>.
Acta crystallographica. Section C, Structural chemistry, 2017, 73, 264-269
4131240 CIFC6 H18 Br4 N2 PbA e a 241.685; 23.962; 12
90; 90; 90
11986Mao, Lingling; Wu, Yilei; Stoumpos, Constantinos C.; Wasielewski, Michael R.; Kanatzidis, Mercouri G.
White-Light Emission and Structural Distortion in New Corrugated Two-Dimensional Lead Bromide Perovskites.
Journal of the American Chemical Society, 2017, 139, 5210-5215
4349728 CIFC4 H16 Bi Cl5 N2A e a 217.5405; 21.767; 7.47911
90; 90; 90
2855.55Piecha-Bisiorek, Anna; Gągor, Anna; Jakubas, Ryszard; Ciżman, Agnieszka; Janicki, Rafał; Medycki, Wojciech
Ferroelectricity in bis(ethylammonium) pentachlorobismuthate(iii): synthesis, structure, polar and spectroscopic properties
Inorganic Chemistry Frontiers, 2017, 4, 1281
4349730 CIFC10 H28 Cd Cl4 N2A e a 27.45; 33.85; 7.42
90; 90; 90
1871Wang, Zhongxia; Lv, Xing-Hui; Liu, Yu-Ling; Lu, Yang; Chen, Hai-Peng; Ge, Jia-Zhen
Prominent dielectric transitions in layered organic‒inorganic hybrids: (isoamyl-ammonium)2CdX4 (X = Cl and Br)
Inorganic Chemistry Frontiers, 2017, 4, 1330
4516741 CIFC20 H32 Co P4A e a 215.7643; 16.3813; 8.9459
90; 90; 90
2310.19Jeletic, Matthew S.; Hulley, Elliott B.; Helm, Monte L.; Mock, Michael T.; Appel, Aaron M.; Wiedner, Eric S.; Linehan, John C.
Understanding the Relationship Between Kinetics and Thermodynamics in CO2 Hydrogenation Catalysis
ACS Catalysis, 2017, 7, 6008
7041693 CIFC69 H74 Cl2 Mn4 N4 O12 S4A e a 238.0525; 11.428; 16.6104
90; 90; 90
7223.3Beltrán, Tomás F; Zaragoza, Guillermo; Delaude, Lionel
Mono- and bimetallic manganese-carbonyl complexes and clusters bearing imidazol(in)ium-2-dithiocarboxylate ligands.
Dalton transactions (Cambridge, England : 2003), 2017, 46, 1779-1788
7041694 CIFC69 H78 Cl2 Mn4 N4 O12 S4A e a 238.3937; 11.4255; 16.4614
90; 90; 90
7221.1Beltrán, Tomás F; Zaragoza, Guillermo; Delaude, Lionel
Mono- and bimetallic manganese-carbonyl complexes and clusters bearing imidazol(in)ium-2-dithiocarboxylate ligands.
Dalton transactions (Cambridge, England : 2003), 2017, 46, 1779-1788
7042123 CIFC26 H32 Br15 Cu11 N4A e a 219.9166; 24.7493; 10.2572
90; 90; 90
5056Lei, Xiao-Wu; Yue, Cheng-Yang; Wang, Sai; Gao, Hui; Wang, Wei; Wang, Ning; Yin, Yun-Dong
Di-pyridyl organic cation directed hybrid cuprous halogenides: syntheses, crystal structures and photochromism and photocatalysis.
Dalton transactions (Cambridge, England : 2003), 2017, 46, 4209-4217
7042126 CIFC26 H32 Cu11 I15 N4A e a 220.623; 25.633; 10.6807
90; 90; 90
5646.1Lei, Xiao-Wu; Yue, Cheng-Yang; Wang, Sai; Gao, Hui; Wang, Wei; Wang, Ning; Yin, Yun-Dong
Di-pyridyl organic cation directed hybrid cuprous halogenides: syntheses, crystal structures and photochromism and photocatalysis.
Dalton transactions (Cambridge, England : 2003), 2017, 46, 4209-4217
7044484 CIFC29.5 H41 Cl2 F6 Ir N2 O0.5 PA e a 214.0362; 29.3317; 32.4846
90; 90; 90
13374.1Li, Juanjuan; Guo, Lihua; Tian, Zhenzhen; Tian, Meng; zhang, shumiao; Xu, Ke; Qian, Yuchuan; Liu, Zhe
Novel half-sandwich iridium(III) imino-pyridyl complexes showing remarkable in vitro anticancer activity
Dalton Trans., 2017
7056118 CIFC18 H22 Cl2 Cu N8 O3A e a 217.6722; 17.3463; 7.397
90; 90; 90
2267.53Lavrenova, Ludmila G.; Kuz'menko, Tatyana A.; Ivanova, Alina D.; Smolentsev, Anton I.; Komarov, Vladislav; Bogomyakov, Artem Stepanovich; Sheludyakova, Lilia A.; Vorontsova, Elena V.
Synthesis, magnetic and cytotoxic properties of copper(II) halide complexes with 1,2,4-triazolo[1,5-a] benzimidazoles
New J. Chem., 2017
7059110 CIFC32 H40 Cu4 I2 N10A e a 215.1031; 17.648; 13.8061
90; 90; 90
3679.9Jana, Oishi; Mani, Ganesan
New types of Cu and Ag clusters supported by the pyrrole-based NNN-pincer type ligand
New Journal of Chemistry, 2017, 41, 9361
7059117 CIFC5 H14 N14 O7A e a 221.595; 18.986; 7.676
90; 90; 90
3147.2Huang, Haifeng; Li, Ying; Yang, Jun; Pan, Renming; Lin, Xiangyang
Materials with good energetic properties resulting from the smart combination of nitramino and dinitromethyl group with furazan
New Journal of Chemistry, 2017, 41, 7697
7120325 CIFC29 H28 N4 O4A e a 211.3361; 48.595; 9.4566
90; 90; 90
5209.4Tian, Xiaohe; Zhu, Yingzhong; Zhang, Qiong; Zhang, Ruilong; Wu, Jieying; Tian, Yupeng
Halides Tuning Subcellular-Targeting in Two-Photon Emissive Complexes via Different Uptake Mechanisms
Chem. Commun., 2017
7229249 CIFC10 H20 N2 O14 P4 Zn3A e a 210.2729; 18.1781; 10.7119
90; 90; 90
2000.36Paul, Avijit Kumar; Kanagaraj, Rajendiran; Jana, Ajay; Maji, Pradip
Novel Amine Templated Three-Dimensional Zinc-Organophosphonates with Variable Pore-Openings
CrystEngComm, 2017
7229719 CIFC37 H29 N3 SA e a 221.784; 27.581; 9.343
90; 90; 90
5614Karimata, Ayumu; Suzuki, Shuichi; Kozaki, Masatoshi; Okada, Keiji
Stereoelectronic control of oxidation potentials of 3,7-bis(diarylamino)phenothiazines
RSC Advances, 2017, 7, 56144
7702128 CIFC18 H10 N10 O8 Zn2A e a 217.8735; 20.9554; 20.7462
90; 90; 90
7770.4Li, Qin; Yu, Mei-Hui; Xu, Jian; Li, Ai-Lin; Hu, Tong-Liang; Bu, Xian-He
Two new metal-organic frameworks based on tetrazole-heterocyclic ligands accompanied by in situ ligand formation.
Dalton transactions (Cambridge, England : 2003), 2017, 46, 3223-3228
7702130 CIFC60 H68 Br Fe N8A e a 223.9792; 29.3525; 18.8532
90; 90; 90
13269.8Simler, Thomas; Danopoulos, Andreas A.; Braunstein, Pierre
Non-symmetrical, potentially redox non-innocent imino NHC pyridine 'pincers' via a zinc ion template-assisted synthesis.
Dalton transactions (Cambridge, England : 2003), 2017, 46, 5955-5964
7702163 CIFC34 H42 Mo N4 O7A e a 29.7458; 20.3853; 17.2757
90; 90; 90
3432.18Begines, Emilio; Carrasco, Carlos J.; Montilla, Francisco; Álvarez, Eleuterio; Marchetti, Fabio; Pettinari, Riccardo; Pettinari, Claudio; Galindo, Agustín
Oxidoperoxidomolybdenum(vi) complexes with acylpyrazolonate ligands: synthesis, structure and catalytic properties.
Dalton transactions (Cambridge, England : 2003), 2017, 47, 197-208
7702164 CIFC34 H42 Mo N4 O6A e a 29.5954; 20.5989; 17.1471
90; 90; 90
3389.2Begines, Emilio; Carrasco, Carlos J.; Montilla, Francisco; Álvarez, Eleuterio; Marchetti, Fabio; Pettinari, Riccardo; Pettinari, Claudio; Galindo, Agustín
Oxidoperoxidomolybdenum(vi) complexes with acylpyrazolonate ligands: synthesis, structure and catalytic properties.
Dalton transactions (Cambridge, England : 2003), 2017, 47, 197-208
8106596 CIFC15 H23 N7 O4A e a 218.4956; 23.9806; 8.1572
90; 90; 90
3618Amr, Abd El-Galil E.; Khalifa, Nagy M.; Al-Omar, Mohamed A.; Ghabbour, Hazem A.
Crystal structure of N 2,N 6-bis(1-hydrazinyl-2-methyl-1-oxopropan-2-yl) pyridine-2,6-dicarboxamide, C15H23N7O4
Zeitschrift für Kristallographie - New Crystal Structures, 2017, 232, 537-539
4349729 CIFC4 H16 Bi Cl5 N2A e a m17.8318; 21.9673; 7.5656
90; 90; 90
2963.57Piecha-Bisiorek, Anna; Gągor, Anna; Jakubas, Ryszard; Ciżman, Agnieszka; Janicki, Rafał; Medycki, Wojciech
Ferroelectricity in bis(ethylammonium) pentachlorobismuthate(iii): synthesis, structure, polar and spectroscopic properties
Inorganic Chemistry Frontiers, 2017, 4, 1281
1560458 CIFC31 H45 Ag3 Cl3 N11 O12A m a 26.4359; 41.977; 18.1773
90; 90; 90
4910.8Xiao, Ying-Hui; Huang, Jing; Deng, Zhao-Peng; Huo, Li-Hua; Gao, Shan
Syntheses and characterizations of multinuclear, chain and layer silver(I) complexes assembled from bispyridine analogues of pyridinyl-hexahydropyrimidine
Journal of Solid State Chemistry, 2017, 251, 255-265
7228408 CIFBa Cu2 Se4 SnA m a 211.101; 11.189; 6.728
90; 90; 90
835.7Nian, Leyan; Huang, Junben; Wu, Kui; Su, Zhi; Yang, Zhihua; Pan, Shilie
BaCu2MIVQ4 (MIV = Si, Ge, and Sn; Q = S, Se): synthesis, crystal structures, optical performances and theoretical calculations
RSC Adv., 2017, 7, 29378
7229379 CIFC7 H Ag2 N7 O7A m a 26.6521; 16.2005; 11.0651
90; 90; 90
1192.5Du, Ceng-Ceng; Wang, Xin-Fang; Zhou, Sheng-Bin; Wang, Duo-Zhi; Jia, Dianzeng
New complexes constructed from in situ nitration of (1H-tetrazol-5-yl)phenol: synthesis, structures and properties
CrystEngComm, 2017
1548782 CIFF N O4 Pb2A m a a5.78377; 14.63528; 5.81352
90; 90; 90
492.098Dmitri O. Charkin; Igor V. Plokhikh; Alexandr N. Zaloga; Maxim V. Lobanov; Sergey M. Kazakov
One disorder out of two orders: Synthesis and crystal structures of cation-ordered PbNaF2NO3, anion-ordered Pb2OFNO3, and continuous disordered (Pb, Na)2(O,F)2-deltaNO3 solid solution with Sillen-derived structures
Solid State Sciences, 2017, 71, 111-116
4002709 CIFMg4 O21 P6 Rb4A m m 25.2878; 21.1901; 9.6973
90; 90; 90
1086.57Yu, Hongwei; Young, Joshua; Wu, Hongping; Zhang, Weiguo; Rondinelli, James M.; Halasyamani, P. Shiv
M4Mg4(P2O7)3 (M = K, Rb): Structural Engineering of Pyrophosphates for Nonlinear Optical Applications
Chemistry of Materials, 2017, 29, 1845
4126951 CIFC4 H12 Cl4 Fe NA m m 27.218; 9.019; 9.362
90; 90; 90
609.5Harada, 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
7120415 CIFF2 N2 O7 Pb2A m m 25.1684; 15.051; 4.9061
90; 90; 90
381.64Peng, Guang; Yang, Yi; Tang, Yu-Huan; Luo, Min; Yan, Tao; Zhou, Yuqiao; Lin, Chensheng; Lin, Zheshuai; Ye, Ning
Collaborative Enhancement from Pb2+ and F- in Pb2(NO3)2(H2O)F2 Generates the Largest Second Harmonic Generation Effect Among Nitrates
Chem. Commun., 2017
7236867 CIFC3 Ca2 Na2 O9A m m 24.972; 11.068; 7.1271
90; 90; 90
392.2Song, Yunxia; Luo, Min; Zhao, Dan; Peng, Guang; Lin, Chensheng; Ye, Ning
Explorations of new UV nonlinear optical materials in the Na2CO3‒CaCO3system
Journal of Materials Chemistry C, 2017, 5, 8758
4345503 CIFC5 H6 Cd Cl3 NA m m a6.7876; 7.3532; 17.718
90; 90; 90
884.3Sun, Xiao-Fen; Wang, Zhongxia; Li, Peng-Fei; Liao, Wei-Qiang; Ye, Heng-Yun; Zhang, Yi
Tunable Dielectric Responses Triggered by Dimensionality Modification in Organic-Inorganic Hybrid Phase Transition Compounds (C5H6N)CdnCl2n+1 (n = 1 and 2).
Inorganic chemistry, 2017, 56, 3506-3511
4126258 CIFC48 H24 N6 O8 Pd Zn2A m m m16.677; 16.673; 45.237
90; 90; 90
12578Ding, Yanjun; Chen, Ying-Pin; Zhang, Xinlei; Chen, Liang; Dong, Zhaohui; Jiang, Hai-Long; Xu, Hangxun; Zhou, Hong-Cai
Controlled Intercalation and Chemical Exfoliation of Layered Metal-Organic Frameworks Using a Chemically Labile Intercalating Agent.
Journal of the American Chemical Society, 2017
2108043 CIFAl4.8 O9.6 Si1.2B b 21 m75.817; 7.6752; 5.7686
90; 90; 90
3356.8Klar, Paul B.; de la Pinta, Noelia; Lopez, Gabriel A.; Etxebarria, Iñigo; Breczewski, Tomasz; Madariaga, Gotzon
Ordered vacancy distribution in 2/1 mullite: a superspace model
Acta Crystallographica Section B, 2017, 73
1546943 CIFAl2 O5 TiB b m m9.4359; 9.6425; 3.593
90; 90; 90
326.91Ohta, Y.; Kawauchi, Y.; Ban, T.
Cation distribution of pseudobrookite-type titanates and their phase stability
Journal of the Ceramic Society of Japan, 2017, 125, 695-700
4131706 CIFC3 H18 I7 N5 Pb2B m m 26.3729; 12.5435; 31.376
90; 90; 90
2508.1Soe, Chan Myae Myae; Stoumpos, Constantinos C.; Kepenekian, Mikaël; Traoré, Boubacar; Tsai, Hsinhan; Nie, Wanyi; Wang, Binghao; Katan, Claudine; Seshadri, Ram; Mohite, Aditya D.; Even, Jacky; Marks, Tobin J.; Kanatzidis, Mercouri G.
New Type of 2D Perovskites with Alternating Cations in the Interlayer Space, (C(NH<sub>2</sub>)<sub>3</sub>)(CH<sub>3</sub>NH<sub>3</sub>)<sub>n</sub>Pb<sub>n</sub>I<sub>3n+1</sub>: Structure, Properties, and Photovoltaic Performance.
Journal of the American Chemical Society, 2017, 139, 16297-16309
9017279 CIFCa O4 SB m m b7.03276; 7.02381; 6.32712
90; 90; 90
312.539Xu, H.; Guo, X.; Bai, J.
Thermal behavior of polyhalite: a high-temperature synchrotron XRD study Note: T = 648 K
Physics and Chemistry of Minerals, 2017, 44, 125-135
2242212 CIF
HKL
Paper
C H O3 RbC -114.945; 5.8212; 3.9699
89.343; 104.096; 92.748
334.59Larvor, Carla; Stöger, Berthold
The phase transition of rubidium hydrogen carbonate, RbHCO~3~
Acta Crystallographica Section E, 2017, 73, 975-979
1544385 CIFC114.7 H129.68 Br0.47 Cl3.14 I12 N24 O0.93 Zn6C 1 2 135.1845; 14.8561; 31.0855
90; 101.739; 90
15908.7Lee, Shoukou; Hoshino, Manabu; Fujita, Makoto; Urban, Sylvia
Cycloelatanene A and B: absolute configuration determination and structural revision by the crystalline sponge method
Chem. Sci., 2017, 8, 1547
1544386 CIFC118.68 H134.52 Br0.86 Cl0.86 I12 N24 O1.71 Zn6C 1 2 135.2593; 14.8434; 31.0697
90; 101.611; 90
15928.1Lee, Shoukou; Hoshino, Manabu; Fujita, Makoto; Urban, Sylvia
Cycloelatanene A and B: absolute configuration determination and structural revision by the crystalline sponge method
Chem. Sci., 2017, 8, 1547
1544658 CIFC39 H36 Cl2 Ir O2 PC 1 2 119.385; 16.22; 10.9215
90; 107.035; 90
3283.3Yang, Shuang; Che, Wen; Wu, Hui-Ling; Zhu, Shou-Fei; Zhou, Qi-Lin
Neutral iridium catalysts with chiral phosphine-carboxy ligands for asymmetric hydrogenation of unsaturated carboxylic acids.
Chemical science, 2017, 8, 1977-1980
1544812 CIFC22 H12 F4 S2C 1 2 118.983; 6.635; 28.718
90; 101.14; 90
3549Zhang, Weifeng; Mao, Zupan; Chen, Zhihui; Huang, Jianyao; Wei, Congyuan; Gao, Dong; Lin, Zuzhang; Li, Hao; Wang, Liping; Yu, Gui
Ambipolar tetrafluorodiphenylethene-based donor‒acceptor copolymers: synthesis, properties, backbone conformation and fluorine-induced conformational locks
Polym. Chem., 2017, 8, 879
1545009 CIFC11 H13 O5.5C 1 2 120.881; 7.2139; 7.1436
90; 95.201; 90
1071.6Verastegui-Omaña, Brisa; Rebollar-Ramos, Daniela; Pérez-Vásquez, Araceli; Martínez, Ana Laura; Madariaga-Mazón, Abraham; Flores-Bocanegra, Laura; Mata, Rachel
α-Glucosidase Inhibitors from Malbranchea flavorosea.
Journal of natural products, 2017, 80, 190-195
1545092 CIFC16 H15 Br O2C 1 2 119.2401; 7.48163; 19.9656
90; 104.461; 90
2782.94Kossler, D.; Cramer, N.
Neutral chiral cyclopentadienyl Ru(ii)Cl catalysts enable enantioselective [2+2]-cycloadditions
Chem. Sci., 2017, 8, 1862
1545096 CIFC25 H32 Br N3 O P2 PdC 1 2 123.434; 10.7208; 10.6091
90; 95.3448; 90
2653.7Ji, Yining; Li, Hongming; Hyde, Alan M.; Chen, Qinghao; Belyk, Kevin M.; Lexa, Katrina W.; Yin, Jingjun; Sherer, Edward C.; Williamson, R. Thomas; Brunskill, Andrew; Ren, Sumei; Campeau, Louis-Charles; Davies, Ian W.; Ruck, Rebecca T.
A rational pre-catalyst design for bis-phosphine mono-oxide palladium catalyzed reactions
Chem. Sci., 2017, 8, 2841
1545164 CIFC19 H20 O5C 1 2 118.9838; 9.0762; 9.3006
90; 97.114; 90
1590.16Li, Tian-Ze; Geng, Chang-An; Yin, Xiu-Juan; Yang, Tong-Hua; Chen, Xing-Long; Huang, Xiao-Yan; Ma, Yun-Bao; Zhang, Xue-Mei; Chen, Ji-Jun
Catalytic Asymmetric Total Synthesis of (+)- and (−)-Paeoveitol via a Hetero-Diels‒Alder Reaction
Organic Letters, 2017
1545171 CIFC20 H17 N2 O4C 1 2 132.711; 5.6403; 9.9643
90; 107.296; 90
1755.3Arai, Takayoshi; Tsuchida, Akiko; Miyazaki, Tomoya; Awata, Atsuko
Catalytic Asymmetric Synthesis of Chiral 2-Vinylindole Scaffolds by Friedel-Crafts Reaction.
Organic letters, 2017, 19, 758-761
1545182 CIFC32 H35 K1.5 Np1.5 O0.5C 1 2 122.6093; 14.7125; 9.0155
90; 90.415; 90
2998.8Dutkiewicz, Michał S.; Apostolidis, Christos; Walter, Olaf; Arnold, Polly L.
Reduction chemistry of neptunium cyclopentadienide complexes: from structure to understanding
Chem. Sci., 2017, 8, 2553

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