Crystallography Open Database

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1518918 CIFC42 H84 Br3 F6 P7 Se4 W3R 315.6097; 15.6097; 23.225
90; 90; 120
4900.9Eva M. Guillamon; Marta Blasco; Rosa Llusar
Enantioselective synthesis of tungsten trimetallic cluster chalcogenides
Inorganica Chimica Acta, 2015, 424, 248-253
1544502 CIFCo5 O14.3 Sr6R 39.4334; 9.4334; 12.5156
90; 90; 120
964.54Iwasaki, K; Yamane, H.; Murase, T.; Yoshino, M.; Ito, T.; Nagasaki, T.; Arita, Y.; Matsui, T.
Crystal structure of an oxygen deficient strontium cobaltate, Sr6Co5O14.3
Journal of the Ceramic Society of Japan, 2009, 117, 89-93
1548371 CIFC252 H324 N12R 323.3017; 23.3017; 51.4329
90; 90; 120
24185Xinchang Wang; Yu Wang; Huayan Yang; Hongxun Fang; Ruixue Chen; Yibin Sun; Nanfeng Zheng; Kai Tan; Xin Lu; Zhongqun Tian; Xiaoyu Cao
Assembled molecular face-rotating polyhedra to transfer chirality from two to three dimensions
Nature Communications, 2016, 7, 12469
1548372 CIFC252 H324 N12R 323.1134; 23.1134; 52.322
90; 90; 120
24207.1Xinchang Wang; Yu Wang; Huayan Yang; Hongxun Fang; Ruixue Chen; Yibin Sun; Nanfeng Zheng; Kai Tan; Xin Lu; Zhongqun Tian; Xiaoyu Cao
Assembled molecular face-rotating polyhedra to transfer chirality from two to three dimensions
Nature Communications, 2016, 7, 12469
1548373 CIFC252 H324 N12R 323.121; 23.121; 51.666
90; 90; 120
23919Xinchang Wang; Yu Wang; Huayan Yang; Hongxun Fang; Ruixue Chen; Yibin Sun; Nanfeng Zheng; Kai Tan; Xin Lu; Zhongqun Tian; Xiaoyu Cao
Assembled molecular face-rotating polyhedra to transfer chirality from two to three dimensions
Nature Communications, 2016, 7, 12469
1548374 CIFC252 H324 N12R 323.2072; 23.2072; 52.1786
90; 90; 120
24337.1Xinchang Wang; Yu Wang; Huayan Yang; Hongxun Fang; Ruixue Chen; Yibin Sun; Nanfeng Zheng; Kai Tan; Xin Lu; Zhongqun Tian; Xiaoyu Cao
Assembled molecular face-rotating polyhedra to transfer chirality from two to three dimensions
Nature Communications, 2016, 7, 12469
1549250 CIFC103.75 H111.5 Cl15.5 N24R 321.3987; 21.3987; 21.3164
90; 90; 120
8453.2McMahon, David P.; Stephenson, Andrew; Chong, Samantha Y.; Little, Marc; Jones, James T. A.; Cooper, Andrew I.; Day, Graeme Matthew
Computational Modelling of Solvent Effects in a Prolific Solvatomorphic Porous Organic Cage
Faraday Discussions, 2018
1550830 CIFC6 H12 Fe Mg Na O18R 39.77454; 9.77454; 29.794
90; 90; 120
2465.2Huskic, Igor; Novendra, Novendra; Lim, Dae-Woon; Topić, Filip; Titi, Hatem M.; Pekov, I. V.; Krivovichev, S.; Navrotsky, Alexandra; Kitagawa, Hiroshi; Friščić, Tomislav
Functionality in Metal-Organic Framework Minerals: Proton Conductivity, Stability and Potential for Polymorphism
Chemical Science, 2019
2003020 CIF
Paper
B2 Ba O2R 312.532; 12.532; 12.717
90; 90; 120
1729.64Xue, D. F.; Zhang, S. Y.
Structure and Non-linear Optical Properties of β -Barium Borate
Acta Crystallographica Section B, 1998, 54, 652-656
2009566 CIF
Paper
H13 Mg O9 PR 38.8281; 8.8281; 9.104
90; 90; 120
614.47Powell, D. R.; Smith, S. K.; Ross, F. K.; Farrar, T. C.
Neutron and X-ray diffraction study of magnesium phosphite hexahydrate, [Mg(H~2~O)~6~]^2+^[PHO~3~]^2{‒^}
Acta Crystallographica Section C, 1994, 50, 342-346
2009567 CIF
Paper
H13 Mg O9 PR 38.868; 8.868; 9.15
90; 90; 120
623.2Powell, D. R.; Smith, S. K.; Ross, F. K.; Farrar, T. C.
Neutron and X-ray diffraction study of magnesium phosphite hexahydrate, [Mg(H~2~O)~6~]^2+^[PHO~3~]^2{‒^}
Acta Crystallographica Section C, 1994, 50, 342-346
2021261 CIF
Paper
C42 H18 Dy3 N6 Na O73.5 Si W12R 320.3334; 20.3334; 18.7836
90; 90; 120
6725.58Derakhshanrad, Shadi; Mirzaei, Masoud; Najafi, Atefeh; Ritchie, Chris; Bauzá, Antonio; Frontera, Antonio; Mague, Joel T.
Surface-grafted lanthanoid complexes of the tungstosilicate polyanion [SiW~12~O~40~]^4{-^}: a synthetic, structural and computational investigation
Acta Crystallographica Section C, 2018, 74
2021262 CIF
HKL
Paper
C21 H53 N3 Na O80 Pr3 Si W12R 318.119; 18.119; 21.078
90; 90; 120
5992.8Derakhshanrad, Shadi; Mirzaei, Masoud; Najafi, Atefeh; Ritchie, Chris; Bauzá, Antonio; Frontera, Antonio; Mague, Joel T.
Surface-grafted lanthanoid complexes of the tungstosilicate polyanion [SiW~12~O~40~]^4{-^}: a synthetic, structural and computational investigation
Acta Crystallographica Section C, 2018, 74
2100040 CIF
Paper
C33 H33 N SiR 324.95; 24.95; 10.878
90; 90; 120
5864.36Richard E. Marsh
Space group <i>P</i>1: an update
Acta Crystallographica Section B, 2005, 61, 359-359
2237003 CIF
HKL
Paper
C113 H90 Eu2 N6 O9 P6 S5R 320.3249; 20.3249; 22.3186
90; 90; 120
7984.6Thames, Anthony T.; White, Frankie D.; Pham, Lam N.; Xiang, Kang Rui; Sykora, Richard E.
Tris(thiocyanato-κ<i>N</i>)tris(triphenylphosphine oxide-κ<i>O</i>)europium(III)‒(nitrato-κ^2^<i>O</i>,<i>O</i>')bis(thiocyanato-κ<i>N</i>)tris(triphenylphosphine oxide-κ<i>O</i>)europium(III) (1/1)
Acta Crystallographica Section E, 2012, 68, m1530
2239507 CIF
HKL
Paper
C21 H22 Cl NR 315.3833; 15.3833; 6.7051
90; 90; 120
1374.15Diallo, Waly; Diop, Libasse; Plasseraud, Laurent; Cattey, Hélène
Tribenzylammonium chloride
Acta Crystallographica Section E, 2014, 70, o618-o619
2241604 CIF
HKL
Paper
C117 H98 Cl3 Cu3 N13 O14 P6R 323.038; 23.038; 18.4214
90; 90; 120
8467.3Mathivathanan, Logesh; Cruz, Raquel; Raptis, Raphael G.
A [Cu~3~(μ~3~-O)]‒pyrazolate metallacycle with terminal nitrate ligands exhibiting point group symmetry 3
Acta Crystallographica Section E, 2016, 72, 492-494
4032853 CIFC14 H18 F3 N O2R 327.2782; 27.2782; 10.61163
90; 90; 120
6838.2Dolfen, Jeroen; Boydas, Esma Birsen; Van Speybroeck, Veronique; Catak, Saron; Van Hecke, Kristof; D'hooghe, Matthias
Asymmetric Synthesis of 3,4-Disubstituted 2-(Trifluoromethyl)pyrrolidines through Rearrangement of Chiral 2-(2,2,2-Trifluoro-1-hydroxyethyl)azetidines.
The Journal of organic chemistry, 2017, 82, 10092-10109
4338473 CIFAl27 B57 H54 O153R 322.031; 22.031; 7.0266
90; 90; 120
2953.5Li, Qiaoqi; Lin, Cong; Zhou, Zhengyang; Ju, Jing; Li, Guobao; Lin, Jianhua; Gao, Wenliang; Cong, Rihong; Yang, Tao
Systematic study of cr(3+) substitution into octahedra-based microporous aluminoborates.
Inorganic chemistry, 2014, 53, 5600-5608
4341116 CIFC140 H128.79 Cl16 Cu6 O15 P6R 317.3752; 17.3752; 40.085
90; 90; 120
10480.3Yang, Xiang-Yuan; Li, Yongxin; Pullarkat, Sumod A.
A one-pot diastereoselective self assembly of C-stereogenic copper(i) diphosphine clusters.
Inorganic chemistry, 2014, 53, 10232-10239
4341117 CIFC144.62 H115.25 Cl7.25 Cu6 F6 O6 P6R 333.8786; 33.8786; 42.7681
90; 90; 120
42511Yang, Xiang-Yuan; Li, Yongxin; Pullarkat, Sumod A.
A one-pot diastereoselective self assembly of C-stereogenic copper(i) diphosphine clusters.
Inorganic chemistry, 2014, 53, 10232-10239
4341120 CIFC142 H152 Cl38 Cu6 O24 P6R 329.118; 29.118; 16.8751
90; 90; 120
12391Yang, Xiang-Yuan; Li, Yongxin; Pullarkat, Sumod A.
A one-pot diastereoselective self assembly of C-stereogenic copper(i) diphosphine clusters.
Inorganic chemistry, 2014, 53, 10232-10239
4343288 CIFC107 H201 Cu4 Er9 N4 O55 P6R 320.5114; 20.5114; 32.7097
90; 90; 120
11917.8Moreno Pineda, Eufemio; Heesing, Christian; Tuna, Floriana; Zheng, Yan-Zhen; McInnes, Eric J. L.; Schnack, Jürgen; Winpenny, Richard E. P.
Copper Lanthanide Phosphonate Cages: Highly Symmetric {Cu3Ln9P6} and {Cu6Ln6P6} Clusters with C3v and D3h Symmetry.
Inorganic chemistry, 2015, 150610150327001
4343289 CIFC107 H201 Cu4 Gd9 N4 O55 P6R 320.5695; 20.5695; 33.1977
90; 90; 120
12164.3Moreno Pineda, Eufemio; Heesing, Christian; Tuna, Floriana; Zheng, Yan-Zhen; McInnes, Eric J. L.; Schnack, Jürgen; Winpenny, Richard E. P.
Copper Lanthanide Phosphonate Cages: Highly Symmetric {Cu3Ln9P6} and {Cu6Ln6P6} Clusters with C3v and D3h Symmetry.
Inorganic chemistry, 2015, 150610150327001
4343291 CIFC107 H201 Cu4 Ho9 N4 O55 P6R 320.6225; 20.6225; 32.86
90; 90; 120
12102.7Moreno Pineda, Eufemio; Heesing, Christian; Tuna, Floriana; Zheng, Yan-Zhen; McInnes, Eric J. L.; Schnack, Jürgen; Winpenny, Richard E. P.
Copper Lanthanide Phosphonate Cages: Highly Symmetric {Cu3Ln9P6} and {Cu6Ln6P6} Clusters with C3v and D3h Symmetry.
Inorganic chemistry, 2015, 150610150327001
4343292 CIFC107 H201 Cu4 N4 O55 P6 Tb9R 320.5015; 20.5015; 32.8593
90; 90; 120
11960.8Moreno Pineda, Eufemio; Heesing, Christian; Tuna, Floriana; Zheng, Yan-Zhen; McInnes, Eric J. L.; Schnack, Jürgen; Winpenny, Richard E. P.
Copper Lanthanide Phosphonate Cages: Highly Symmetric {Cu3Ln9P6} and {Cu6Ln6P6} Clusters with C3v and D3h Symmetry.
Inorganic chemistry, 2015, 150610150327001
4343293 CIFC107 H201 Cu4 Dy9 N4 O55 P6R 320.5394; 20.5394; 32.7197
90; 90; 120
11954.1Moreno Pineda, Eufemio; Heesing, Christian; Tuna, Floriana; Zheng, Yan-Zhen; McInnes, Eric J. L.; Schnack, Jürgen; Winpenny, Richard E. P.
Copper Lanthanide Phosphonate Cages: Highly Symmetric {Cu3Ln9P6} and {Cu6Ln6P6} Clusters with C3v and D3h Symmetry.
Inorganic chemistry, 2015, 150610150327001
4345589 CIFC18 H25 F N3 Ni O2.5R 340.6952; 40.6952; 6.06539
90; 90; 120
8699.1Wenz, Jan; Kochan, Alexander; Wadepohl, Hubert; Gade, Lutz H.
A Readily Accessible Chiral NNN Pincer Ligand with a Pyrrole Backbone and Its Ni(II) Chemistry: Syntheses, Structural Chemistry, and Bond Activations.
Inorganic chemistry, 2017, 56, 3631-3643
4345977 CIFC28 H33 F4 O3 S SbR 327.1408; 27.1408; 12.7751
90; 90; 120
8149.7Yang, Mengxi; Gabbaï, François P
Synthesis and Properties of Triarylhalostibonium Cations.
Inorganic chemistry, 2017, 56, 8644-8650
4513710 CIFC78 H60 Br6 Fe O12 P3R 314.4289; 14.4289; 31.393
90; 90; 120
5660.2Benmansour, Samia; Gómez-Claramunt, Patricia; Vallés-García, Cristina; Mínguez Espallargas, Guillermo; Gómez García, Carlos J.
Key Role of the Cation in the Crystallization of Chiral Tris(Anilato)Metalate Magnetic Anions
Crystal Growth & Design, 2016, 16, 518
4514161 CIFC20 H20 N2 O3R 321.2602; 21.2602; 10.1814
90; 90; 120
3985.41Reay, Alan J.; Hammarback, L. Anders; Bray, Joshua T. W.; Sheridan, Thomas; Turnbull, David; Whitwood, Adrian C.; Fairlamb, Ian J. S.
Mild and Regioselective Pd(OAc)2-Catalyzed C‒H Arylation of Tryptophans by [ArN2]X, Promoted by Tosic Acid
ACS Catalysis, 2017, 5174
4514163 CIFC20 H19 Cl N2 O3R 320.7806; 20.7806; 11.18107
90; 90; 120
4181.48Reay, Alan J.; Hammarback, L. Anders; Bray, Joshua T. W.; Sheridan, Thomas; Turnbull, David; Whitwood, Adrian C.; Fairlamb, Ian J. S.
Mild and Regioselective Pd(OAc)2-Catalyzed C‒H Arylation of Tryptophans by [ArN2]X, Promoted by Tosic Acid
ACS Catalysis, 2017, 5174
6000095 CIFH3 Mo12 O40 PR 311.48; 11.48; 87.46
90; 90; 120
9982.15Marosi, L.; Platero, E. E.; Cifre, J.; Arean, C. O.
Thermal dehydration of H3+xPVxM12-xO40 center dot yH(2)O Keggin type heteropolyacids; formation, thermal stability and structure of the anhydrous acids H3PM12O40, of the corresponding anhydrides PM12O38.5 and of a novel trihydrate H3PW12O40 3H(2)O
Journal of Materials Chemistry, 2000, 10, 1949-1955
6000644 CIFAs Li O4 ZnR 314.009; 14.009; 9.386
90; 90; 120
1595.24Jensen, T. R.; Norby, P.; Hanson, J. C.; Simonsen, O.; Skou, E. M.; Stein, P. C.; Boye, H. A.
Hydrothermal synthesis and crystal structure of alpha-LiZnAsO4
Journal of Materials Chemistry, 1998, 8, 969-975
7029541 CIFC54 H57 Eu F9 N9 O12 S3R 321.6392; 21.6392; 11.4683
90; 90; 120
4650.6Neil, Emily R.; Funk, Alexander M.; Yufit, Dmitry S.; Parker, David
Synthesis, stereocontrol and structural studies of highly luminescent chiral tris-amidepyridyl-triazacyclononane lanthanide complexes.
Dalton transactions (Cambridge, England : 2003), 2014, 43, 5490-5504
7029542 CIFC54 H57 Eu F9 N9 O12 S3R 321.6423; 21.6423; 11.5027
90; 90; 120
4665.9Neil, Emily R.; Funk, Alexander M.; Yufit, Dmitry S.; Parker, David
Synthesis, stereocontrol and structural studies of highly luminescent chiral tris-amidepyridyl-triazacyclononane lanthanide complexes.
Dalton transactions (Cambridge, England : 2003), 2014, 43, 5490-5504
7029543 CIFC54 H57 F9 N9 O12 S3 YbR 321.836; 21.836; 11.1868
90; 90; 120
4619.4Neil, Emily R.; Funk, Alexander M.; Yufit, Dmitry S.; Parker, David
Synthesis, stereocontrol and structural studies of highly luminescent chiral tris-amidepyridyl-triazacyclononane lanthanide complexes.
Dalton transactions (Cambridge, England : 2003), 2014, 43, 5490-5504
7044447 CIFC201 H201 Br Cu18 N45 Na O48R 330.7836; 30.7836; 19.4632
90; 90; 120
15972.9Chen, Zilu; Shen, Yanling; Li, Lingling; Zou, Hua-Hong; Fu, Xiaoxiao; Liu, Ziyuan; Wang, Kai; Liang, Fupei
High-nuclearity heterometallic clusters with both anion and cation sandwiched by planar cluster units: synthesis, structure and properties
Dalton Trans., 2017
7044449 CIFC201 H201 Cl Cu18 N45 Na O48R 330.6756; 30.6756; 19.4069
90; 90; 120
15815.1Chen, Zilu; Shen, Yanling; Li, Lingling; Zou, Hua-Hong; Fu, Xiaoxiao; Liu, Ziyuan; Wang, Kai; Liang, Fupei
High-nuclearity heterometallic clusters with both anion and cation sandwiched by planar cluster units: synthesis, structure and properties
Dalton Trans., 2017
7047288 CIFC21 H15.67 Gd2 N3 O15.33R 319.5746; 19.5746; 21.774
90; 90; 120
7225.28Kumar, Manesh; Kariem, Mukaddus; Sheikh, Haq Nawaz; Frontera, Antonio; Seth, Saikat Kumar; Jassal, Amanpreet Kaur
A series of 3D lanthanide coordination polymers decorated with a rigid 3,5-pyridinedicarboxylic acid linker: syntheses, structural diversity, DFT study, Hirshfeld surface analysis, luminescence and magnetic properties
Dalton Transactions, 2018
7048786 CIFC36.33 H48 Cu F8 N4 O P1.33R 319.423; 19.423; 29.434
90; 90; 120
9616.4Das, Biswanath; Bhadbhade, Mohan; Thapper, Anders; Ling, Chris D.; Colbran, Stephen Boyd
A New Tri-nuclear Cu-carbonate Cluster Utilizing CO2 as C1-Building Block-Reactive Intermediates, Probable Mechanism, EPR and Magnetic Studies
Dalton Transactions, 2019
7049754 CIFC39.75 H36.5 Cl2.5 N O2 P2 PdR 337.7119; 37.7119; 13.4414
90; 90; 120
16555.1Wang, Yingxia; Eichhoefer, Andreas; Weigend, Florian; Fenske, Dieter; Fuhr, Olaf
The coordination behavior of 2,3-bis(diphenylphosphino)maleic-N-phenylimide towards copper, silver, gold and palladium
Dalton Transactions, 2019
7109598 CIFC36 H40 O3 SR 327.2258; 27.2258; 10.8365
90; 90; 120
6956.34Christopher S. Frampton; Kamal A. Ketuly; A. Hamid A. Hadi; James H. Gall; David D. MacNicol
Engineering robust polar chiral clathrate crystals
Chem.Commun., 2013, 49, 7198
7109599 CIFC109 H121 Cl4 O9.5 S3R 327.3283; 27.3283; 10.8327
90; 90; 120
7006.4Christopher S. Frampton; Kamal A. Ketuly; A. Hamid A. Hadi; James H. Gall; David D. MacNicol
Engineering robust polar chiral clathrate crystals
Chem.Commun., 2013, 49, 7198
7109600 CIFC36 H40 O3 SR 327.2258; 27.2258; 10.8365
90; 90; 120
6956.34Christopher S. Frampton; Kamal A. Ketuly; A. Hamid A. Hadi; James H. Gall; David D. MacNicol
Engineering robust polar chiral clathrate crystals
Chem.Commun., 2013, 49, 7198
7112070 CIFC20 H19 F N2 O3R 321.0404; 21.0404; 10.4652
90; 90; 120
4012.2Thomas J. Williams; Alan J. Reay; Adrian C. Whitwood; Ian J. S. Fairlamb
A mild and selective Pd-mediated methodology for the synthesis of highly fluorescent 2-arylated tryptophans and tryptophan-containing peptides: a catalytic role for Pd0 nanoparticles?
Chem.Commun., 2014, 50, 3052
7119708 CIFC84.56 H83.22 Cl12.57 I1.8 N12 O2.95 Ru3R 317.7983; 17.7983; 32.0239
90; 90; 120
8785.4Ibáñez, S; Poyatos, M.; Peris, E.
A D3h-symmetry hexaazatriphenylene-tris-N-heterocyclic carbene ligand and its coordination to iridium and gold: preliminary catalytic studies.
Chemical communications (Cambridge, England), 2017, 53, 3733-3736
7120210 CIFC17 H13 Cl N4 OR 319.5452; 19.5452; 10.9099
90; 90; 120
3609.37Enders, Dieter; Mahajan, Suruchi; Chauhan, Pankaj; Kaya, Uğur; Deckers, Kristina; Rissanen, Kari
Enantioselective synthesis of pyrazolone α-aminonitrile derivatives via an organocatalytic Strecker reaction
Chem. Commun., 2017
7123146 CIFC24 H20 Br N O6R 323.787; 23.787; 10.19
90; 90; 120
4993.3Zhu, Shi-Ya; Zhang, Yuanzheng; Chen, Xin-Fa; Huang, Jun; Shi, Shihui; Hui, Xin-Ping
Highly enantioselective synthesis of functionalized azepino[1,2-a]indoles via NHC-catalyzed [3+4] annulation
Chemical Communications, 2019
7123374 CIFCu17 Ga22 S88 Sn17R 351.949; 51.949; 31.812
90; 90; 120
74349Zhang, Jiaxu; Wang, Xiang; Lv, Jing; Li, Dong-Sheng; Wu, Tao
A multivalent mixed-metal strategy for single-Cu±ion-bridged cluster-based chalcogenide open frameworks for sensitive nonenzymatic detection on glucose
Chemical Communications, 2019

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