Search results

Formula: - B10 H4 O20 Pb3 -
Comments: Belokoneva, E.L.; Dimitrova, O.V.; Borisova, T.A.; Stefanovich, S.Yu. New nonlinear-optical Pb3 (O H) (B9 O16) (B (O H)3) crystal with the zeolite-like nonaborate framework, its place in systematization, and structure-genetic relation to Pb B4 O7 Zhurnal Neorganicheskoi Khimii 46 (2001) 1788-1794
Space group: P 3 1 c
Cell volume: 749.098
Cell parameters: 10.07; 10.07; 8.53; 90; 90; 120;

COD ID: 1531421
CIF file	Formula: - Al2.17 N14.85 Nd0.34 O1.15 Si9.83 - Comments: Herrmann, M.; Kurama, S.; Mandal, H. Investigation of the phase composition and stability of the alpha-(Si Al O N)s by the Rietveld method Journal of the European Ceramic Society 22 (2002) 2997-3005 Space group: P 3 1 c Cell volume: 301.039 Cell parameters: 7.8137; 7.8137; 5.6935; 90; 90; 120;

COD ID: 1531424
CIF file	Formula: - Al2.09 N14.93 O1.07 Si9.91 Y0.34 - Comments: Herrmann, M.; Kurama, S.; Mandal, H. Investigation of the phase composition and stability of the alpha-(Si Al O N)s by the Rietveld method Journal of the European Ceramic Society 22 (2002) 2997-3005 Space group: P 3 1 c Cell volume: 300.801 Cell parameters: 7.8106; 7.8106; 5.6935; 90; 90; 120;

COD ID: 1533425

Formula: - O12 Rb2 Te W3 -
Comments: Goodey, J.; Escobedo, F.V.; Ok, K.M.; Broussard, J.; Hofmann, C.; Halasyamani, P.S. Syntheses, structures and second-harmonic generating properties in new quaternary tellurites: A2 Te W3 O12 (A = K, Rb or Cs) Journal of Solid State Chemistry 175 (2003) 3-12
Space group: P 3 1 c
Cell volume: 556.455
Cell parameters: 7.298; 7.298; 12.064; 90; 90; 120;

COD ID: 1533473
CIF file	Formula: - Al3 Li N14 O2 Si9 - Comments: Grins, J.; Esmaeilzadeh, S.; Shen Zhijian Structures of filled alpha-(Si3N4)-type Ca0.27 La0.03 Si11.38 Al0.62 N16 and Li Si9 Al3 O2 N14 Journal of the American Ceramic Society 86 (2003) 727-730 Space group: P 3 1 c Cell volume: 301.981 Cell parameters: 7.8277; 7.8277; 5.6909; 90; 90; 120;

COD ID: 1534730
CIF file	Formula: - Al0.62 Ca0.27 La0.03 N16 Si11.38 - Comments: Grins, J.; Esmaeilzadeh, S.; Shen Zhijian Structures of filled alpha-(Si3 N4)-type Ca0.27 La0.03 Si11.38 Al0.62 N16 and Li Si9 Al3 O2 N14 Journal of the American Ceramic Society 86 (2003) 727-730 Space group: P 3 1 c Cell volume: 303.42 Cell parameters: 7.838; 7.838; 5.703; 90; 90; 120;

COD ID: 1536632
CIF file	Formula: - Al5.88 Ca0.94 Cl0.48 H0.96 Na6.4 O24.48 S3.54 Si6.12 - Comments: Pobedimskaya, E.A.; Terent'eva, L.E.; Kashaev, A.A.; Sapozhnikov, A.N.; Dorokhova, G.I. Crystal structure of bystrite Doklady Akademii Nauk SSSR 319 (1991) 873-878 Space group: P 3 1 c Cell volume: 1531.82 Cell parameters: 12.859; 12.859; 10.697; 90; 90; 120;

COD ID: 1539628

Formula: - Al24 Ca10 Cl5.8 F0.18 K4.72 Na17.28 O120 S6 Si24 -
Comments: Ballirano, P.; Bonaccorsi, E.; Maras, A.; Merlino, S. Crystal structure of afghanite, the eight-layer member of the cancrinite-group: evidence for long-range Si, Al ordering European Journal of Mineralogy (1,1989-) 9 (1997) 21-30
Space group: P 3 1 c
Cell volume: 3038.74
Cell parameters: 12.8013; 12.8013; 21.4119; 90; 90; 120;

COD ID: 1540780
CIF file	Formula: - Al0.89 H5 N0.333333 O10 P2 - Comments: Yakubovich, O.V.; Dadashov, M.S. Crystal sructure of low-temperature aluminium phosphate (N H4)0.33 Al0.89 (H P O4) (H2 P O4) (H2 O) Kristallografiya 33 (1988) 848-853 Space group: P 3 1 c Cell volume: 1132.31 Cell parameters: 8.905; 8.905; 16.488; 90; 90; 120;

COD ID: 1540931
CIF file	Formula: - C5 Al3 Zr2 - Comments: Schuster, J.C.; Nowotny, H. Investigations of the ternary systems (Zr, Hf, Nb, Ta) - Al - C and studies on complex carbides Journal of the Less-Common Metals 71 (1980) 341-346 Space group: P 3 1 c Cell volume: 215.344 Cell parameters: 3.3445; 3.3445; 22.23; 90; 90; 120;

COD ID: 1540932
CIF file	Formula: - Al2 N2 Ti3 - Comments: Schuster, J.C.; Bauer, J. The ternary system titanium-aluminum-nitrogen Journal of Solid State Chemistry 53 (1984) 260-265 Space group: P 3 1 c Cell volume: 180.482 Cell parameters: 2.9875; 2.9875; 23.35; 90; 90; 120;

COD ID: 1541877
CIF file	Formula: - C12 H36 As2 Cl9 N3 - Comments: Wojtas, M.; Bator, G.; Ciunik, Z. Crystal structure, phase transition and ferroelastic properties of (N (C H3)4)3 (As2 Cl9) Zeitschrift fuer Anorganische und Allgemeine Chemie 630 (2004) 407-412 Space group: P 3 1 c Cell volume: 1550.76 Cell parameters: 9.2199; 9.2199; 21.065; 90; 90; 120;

COD ID: 1546239
CIF file	Formula: - C21 H20 N2 - Comments: Zhu, Zhengbo; Seidel, Daniel Acetic Acid Promoted Redox Annulations with Dual C-H Functionalization. Organic letters 19(11) (2017) 2841-2844 Space group: P 3 1 c Cell volume: 2447.8 Cell parameters: 18.6655; 18.6655; 8.1126; 90; 90; 120;

COD ID: 1553590
CIF file	Formula: - C49 H64 - Comments: Prenzel, Dominik; Kirschbaum, Rolf W.; Chalifoux, Wesley A.; McDonald, Robert; Ferguson, Michael J.; Drewello, Thomas; Tykwinski, Rik R. Polymerization of acetylene: polyynes, but not carbyne Organic Chemistry Frontiers 4(5) (2017) 668 Space group: P 3 1 c Cell volume: 2103.3 Cell parameters: 14.154; 14.154; 12.123; 90; 90; 120;

COD ID: 1553683

Formula: - C9 H4 N2 O4 Y0.33 -
Comments: Liu, Kang; Li, Xu; Ma, Dingxuan; Han, Yi; Li, Baiyan; Shi, Zhan; Li, Zhenjiang; Wang, Lei A microporous yttrium metal‒organic framework of an unusual nia topology for high adsorption selectivity of C2H2and CO2over CH4at room temperature Materials Chemistry Frontiers 1(10) (2017) 1982
Space group: P 3 1 c
Cell volume: 2246.4
Cell parameters: 12.8501; 12.8501; 15.709; 90; 90; 120;

COD ID: 1558621

Formula: - C93 H138 I Mo3 N3 S13 -
Comments: Chen, Yueli; Wang, Bo; Fontenot, Patricia; Donahue, James P. Tris[N,N-bis(3,5-di-tert-butylbenzyl)dithiocarbamato-κ^2^S,S']-μ~3~-sulfido-tris-μ~2~-disulfido-triangulo-trimolybdenum(IV) iodide IUCrData 5(7) (2020) x200939
Space group: P 3 1 c
Cell volume: 5325
Cell parameters: 23.6627; 23.6627; 10.9815; 90; 90; 120;

COD ID: 1561597
CIF file	Formula: - Na3 O7 Si2 Yb - Comments: Latshaw, Allison M.; Yeon, Jeongho; Smith, Mark D.; zur Loye, Hans-Conrad Synthesis, structure, and polymorphism of A3LnSi2O7 (A=Na, K; Ln=Sm, Ho, Yb) Journal of Solid State Chemistry 235 (2016) 100-106 Space group: P 3 1 c Cell volume: 3118.6 Cell parameters: 16.2081; 16.2081; 13.7077; 90; 90; 120;

COD ID: 1564527
CIF file	Formula: - Ca6 Cr2 H64 O50 S3 - Comments: Yurii V. Seryotkin; Ella V. Sokol; Svetlana N. Kokh; Victor V. Sharygin Natural bentorite-Cr3+ derivate of ettringite: determination of crystal structure Physics and Chemistry of Minerals 46 (2019) 553-570 Space group: P 3 1 c Cell volume: 2333.65 Cell parameters: 11.1615; 11.1615; 21.63017; 90; 90; 120;

COD ID: 1564528

Formula: - C0.499 H60 Al0.387 Ca6 Cr1.613 O49.725 S2.75 -
Comments: Juroszek, Rafał; Krüger, Biljana; Galuskina, Irina; Krüger, Hannes; Tribus, Martina; Kürsten, Christian Raman Spectroscopy and Single-Crystal High-Temperature Investigations of Bentorite, Ca6Cr2(SO4)3(OH)12·26H2O Minerals 10(1) (2019) 38
Space group: P 3 1 c
Cell volume: 2355.6
Cell parameters: 11.1927; 11.1927; 21.7121; 90; 90; 120;

COD ID: 1566237

Formula: - As3 Mn S6 Tl -
Comments: Anatoly V. Kasatkin; E Makovicky; Jakub Plasil; Radek Skoda; Nikita V. Chukanov; Sergey Y. Stepanov; Atali A. Agakhanov; Fabrizio Nestola Gladkovskyite, MnTlAs3S6, a new thallium sulfosalt from the Vorontsovskoe gold deposit, Northern Urals, Russia Journal of GeoSciences 64 (2019) 207-218
Space group: P 3 1 c
Cell volume: 519.49
Cell parameters: 9.6392; 9.6392; 6.456; 90; 90; 120;

COD ID: 1566610
CIF file	Formula: - Cl Ga6 K3 Mn2 S12 - Comments: Liu, Bin-Wen; Pei, Shao-Min; Jiang, Xiao-Ming; Guo, Guo-Cong Broad transparency and wide band gap achieved in a magnetic infrared nonlinear optical chalcogenide by suppressing d-d transitions. Materials horizons 9(5) (2022) 1513-1517 Space group: P 3 1 c Cell volume: 638.04 Cell parameters: 10.9208; 10.9208; 6.1774; 90; 90; 120;

COD ID: 1569713
CIF file	Formula: - C36 H23 Cl N6 O12 Ru - Comments: Gupta, Deepak; Chanteux, Géraldine; Kumar, Gulshan; Robeyns, Koen; Vlad, Alexandru Modular metallotecton for engineering permanently porous frameworks: supernumerary role of ancillary ion. Chemical science 14(36) (2023) 9780-9786 Space group: P 3 1 c Cell volume: 2191.06 Cell parameters: 16.0468; 16.0468; 9.8253; 90; 90; 120;

COD ID: 2002167
CIF file	Formula: - Cl7 Re3 S7 - Comments: Beck, J; Mueller-Buschbaum, K Synthese und Kristallstrukturen der Rhenium-Dreieckscluster Re3 E7 X7 (E= S, Se; X= Cl, Br) Zeitschrift fuer Anorganische und Allgemeine Chemie 625 (1999) 1212-1216 Space group: P 3 1 c Cell volume: 1577.2 Cell parameters: 8.9983; 8.9983; 22.493; 90; 90; 120;

COD ID: 2002168
CIF file	Formula: - Br7 Re3 S7 - Comments: Beck, J; Mueller-Buschbaum, K Synthese und Kristallstrukturen der Rhenium-Dreieckscluster Re3 E7 X7 (E= S, Se; X= Cl, Br) Zeitschrift fuer Anorganische und Allgemeine Chemie 625 (1999) 1212-1216 Space group: P 3 1 c Cell volume: 1742.9 Cell parameters: 9.2635; 9.2635; 23.45219; 90; 90; 120;

COD ID: 2002169
CIF file	Formula: - Br7 Re3 Se7 - Comments: Beck, J; Mueller-Buschbaum, K Synthese und Kristallstrukturen der Rhenium-Dreieckscluster Re3 E7 X7 (E= S, Se; X= Cl, Br) Zeitschrift fuer Anorganische und Allgemeine Chemie 625 (1999) 1212-1216 Space group: P 3 1 c Cell volume: 1850.5 Cell parameters: 9.476; 9.476; 23.79599; 90; 90; 120;

COD ID: 2002880
CIF file	Formula: - Ba6 Ga7 K O21 Zn4 - Comments: Scheikowski, M; Mueller-Buschbaum, Hk Zur Kenntnis eines Kalium-Barium-Oxogallat/-zinkats KBa6Ga7Zn4O21 Zeitschrift fuer Anorganische und Allgemeine Chemie 620 (1994) 155-159 Space group: P 3 1 c Cell volume: 1192 Cell parameters: 10.79; 10.79; 11.822; 90; 90; 120;

COD ID: 2007188

Formula: - C15 H36 Cu I N6 S3 -
Comments: Fun, Hoong-Kun; Razak, Ibrahim Abdul; Pakawatchai, Chaveng; Khaokong, Chuanpit; Chantrapromma, Suchada; Saithong, Saowanit Tris(N,N'-diethylthiourea-S)iodocopper(I) and Tris(N,N'-diethylthiourea-S)iodosilver(I) Acta Crystallographica Section C 54(4) (1998) 453-456
Space group: P 3 1 c
Cell volume: 1298.1
Cell parameters: 12.686; 12.686; 9.314; 90; 90; 120;

COD ID: 2007189

Formula: - C15 H36 Ag I N6 S3 -
Comments: Fun, Hoong-Kun; Razak, Ibrahim Abdul; Pakawatchai, Chaveng; Khaokong, Chuanpit; Chantrapromma, Suchada; Saithong, Saowanit Tris(N,N'-diethylthiourea-S)iodocopper(I) and Tris(N,N'-diethylthiourea-S)iodosilver(I) Acta Crystallographica Section C 54(4) (1998) 453-456
Space group: P 3 1 c
Cell volume: 1322.9
Cell parameters: 12.792; 12.792; 9.335; 90; 90; 120;

COD ID: 2008452
CIF file Original IUCr paper	Formula: - C24 H27 Cl2 Mn N7 O8 - Comments: Qian, Ming; Gou, Shao-Hua; He, Ling; Zhou, Yu-Ming; Duan, Chun-Ying [Tris(2-pyridyl-κ<i>N</i>-methyleneamino-κ<i>N</i>-ethyl)amine-κ<i>N</i>]manganese(II) diperchlorate Acta Crystallographica Section C 55(5) (1999) 742-744 Space group: P 3 1 c Cell volume: 1468.5 Cell parameters: 10.068; 10.068; 16.728; 90; 90; 120;

COD ID: 2014261

Formula: - C6 H16 Cl N -
Comments: Churakov, Andrei V.; Howard, Judith A. K. Redetermination of triethylammonium chloride in the space group P31c Acta Crystallographica Section C 60(8) (2004) o557-o558
Space group: P 3 1 c
Cell volume: 412.809
Cell parameters: 8.2542; 8.2542; 6.9963; 90; 90; 120;

COD ID: 2015439

Formula: - C20 H18 Cl N O S2 -
Comments: Hartung, Jens; Schwarz, Michaela; Paulus, Erich F.; Svoboda, Ingrid; Fuess, Hartmut 4-(4-Chlorophenyl)-3-(4-phenylpent-4-enyloxy)-1,3-thiazole-2(3H)-thione Acta Crystallographica Section C 62(7) (2006) o386-o388
Space group: P 3 1 c
Cell volume: 8712.14
Cell parameters: 36.2171; 36.2171; 7.6695; 90; 90; 120;

COD ID: 2100902
CIF file Original IUCr paper	Formula: - Cr Li O4 Rb - Comments: Makarova, I. P.; Verin, I. A.; Aleksandrov, K. S. Structure and twinning of RbLiCrO~4~ crystals Acta Crystallographica Section B 49(1) (1993) 19-28 Space group: P 3 1 c Cell volume: 231.88 Cell parameters: 5.4021; 5.4021; 9.175; 90; 90; 120;

COD ID: 2100903
CIF file Original IUCr paper	Formula: - Cr Li O4 Rb - Comments: Makarova, I. P.; Verin, I. A.; Aleksandrov, K. S. Structure and twinning of RbLiCrO~4~ crystals Acta Crystallographica Section B 49(1) (1993) 19-28 Space group: P 3 1 c Cell volume: 233.32 Cell parameters: 5.423; 5.423; 9.161; 90; 90; 120;

COD ID: 2100904
CIF file Original IUCr paper	Formula: - Cr Li O4 Rb - Comments: Makarova, I. P.; Verin, I. A.; Aleksandrov, K. S. Structure and twinning of RbLiCrO~4~ crystals Acta Crystallographica Section B 49(1) (1993) 19-28 Space group: P 3 1 c Cell volume: 234.59 Cell parameters: 5.438; 5.438; 9.16; 90; 90; 120;

COD ID: 2100905
CIF file Original IUCr paper	Formula: - Cr Li O4 Rb - Comments: Makarova, I. P.; Verin, I. A.; Aleksandrov, K. S. Structure and twinning of RbLiCrO~4~ crystals Acta Crystallographica Section B 49(1) (1993) 19-28 Space group: P 3 1 c Cell volume: 235.65 Cell parameters: 5.453; 5.453; 9.151; 90; 90; 120;

COD ID: 2101297

Formula: - C16 H18 O -
Comments: Ferguson, George; Carrol, Christopher D.; Glidewell, Christopher; Zakaria, Choudhury, M.; Lough, Alan, J. Hydrogen bonding in diphenylmethanols, RCPh~2~OH: structures of monomeric (4-biphenyl)diphenylmethanol and diphenyl(2-pyridyl)methanol, dimeric 1,1,3-triphenylpropyn-1-ol, trimeric 2-methyl-1,1-diphenylpropan-1-ol, tetrameric diphenyl(2-thienyl)methanol, hexameric bis(pentafluorophenyl)methanol (at 293 and 173 K) and polymeric diphenylmethanol Acta Crystallographica Section B 51(3) (1995) 367-377
Space group: P 3 1 c
Cell volume: 2018
Cell parameters: 13.9232; 13.9232; 12.02; 90; 90; 120;

COD ID: 2101513
CIF file Original IUCr paper	Formula: - C29 H29 Ta - Comments: Schaefer, W. P.; Marsh, R. E.; Rodriguez, G.; Bazan, G. C. A tribenzylidenemethane‒tantalum compound: some experiences with `inversion twinning' Acta Crystallographica Section B 52(3) (1996) 465-470 Space group: P 3 1 c Cell volume: 2245.5 Cell parameters: 12.681; 12.681; 16.124; 90; 90; 120;

COD ID: 2102313
CIF file Original IUCr paper	Formula: - C33 H27 N9 O4 Re2 - Comments: Marsh, Richard E. Space group <i>Cc</i>: an update Acta Crystallographica Section B 60(2) (2004) 252-253 Space group: P 3 1 c Cell volume: 1570.96 Cell parameters: 12.878; 12.878; 10.938; 90; 90; 120;

COD ID: 2104479
CIF file Original IUCr paper	Formula: - C24 H30 N3 P - Comments: Marsh, Richard E. Space groups <i>P</i>1 and <i>Cc</i>: how are they doing? Acta Crystallographica Section B 65(6) (2009) 782-783 Space group: P 3 1 c Cell volume: 2175.5 Cell parameters: 13.085; 13.085; 14.672; 90; 90; 120;

COD ID: 2106021

Formula: - Li Na O4 S -
Comments: Karppinen, Markku Crystal structure, atomic net charges and electric moments in pyroelectric LiNaSO~4~ at 296K Acta Crystallographica Section B 71(3) (2015) 334-341
Space group: P 3 1 c
Cell volume: 496.68
Cell parameters: 7.6281; 7.6281; 9.8562; 90; 90; 120;

COD ID: 2106872
CIF file	Formula: - H6 K Na O6 Te - Comments: Daniel, F.; Moret, J.; Maurin, M.; Philippot, E. Etude du tellurite mixte de sodium et de potassium a trois molecules d'eau: Na K Te O3 (H2 O)3 Acta Crystallographica B (24,1968-38,1982) 38 (1982) 703-706 Space group: P 3 1 c Cell volume: 333.649 Cell parameters: 6.55; 6.55; 8.98; 90; 90; 120;

COD ID: 2106928
CIF file	Formula: - Sr - Comments: Onoda, M.; Saeki, M.; Yamamoto, A.; Kato, K. Structure refinement of the incommensurate composite crystal Sr1.145 Ta S3 through the Rietveld analysis process Acta Crystallographica B (39,1983-) 49 (1993) 929-936 Space group: P 3 1 c Cell volume: 199.904 Cell parameters: 6.646; 6.646; 5.226; 90; 90; 120;

COD ID: 2107035
CIF file	Formula: - Cd Cl6 H24 Mg2 O12 - Comments: Ledésert, M.; Monier, J. C. Structure de l'hexachlorure de cadmium et dimagnésium dodécahydraté Acta Crystallographica, Section B: Structural Crystallography and Crystal Chemistry 37(3) (1981) 652-654 Space group: P 3 1 c Cell volume: 996.96 Cell parameters: 9.9809; 9.9809; 11.556; 90; 90; 120;

COD ID: 2205704

Formula: - C21 H30 Cl2 Co N10 O8 -
Comments: Chen, Hong-Mei; Yang Shi-Ping; Chen, Qiong-Qiong; Zhang, Fan; Chen Jia-Min; Yu, Xi-Bin Tris({2-[(1-methylimidazol-2-yl)methylimino]ethyl}amine)cobalt(II) diperchlorate Acta Crystallographica Section E 61(5) (2005) m1001-m1003
Space group: P 3 1 c
Cell volume: 1484.62
Cell parameters: 10.8349; 10.8349; 14.6028; 90; 90; 120;

COD ID: 2211966
CIF file Original IUCr paper	Formula: - Ba H16 N4 O18 P6 - Comments: Ivashkevich, Ludmila S.; Selevich, Anatoly F.; Lesnikovich, Anatoly I.; Lyakhov, Alexander S. Powder diffraction study of Ba(NH~4~)~4~(PO~3~)~6~ Acta Crystallographica, Section E 63(1) (2007) m16-m18 Space group: P 3 1 c Cell volume: 970 Cell parameters: 11.1936; 11.1936; 8.9393; 90; 90; 120;

COD ID: 2219970

Formula: - C6 H16 Br N -
Comments: Munro, Natasha H.; Hanton, Lyall R. A redetermination at low temperature of the structure of triethylammonium bromide Acta Crystallographica Section E 64(11) (2008) o2236
Space group: P 3 1 c
Cell volume: 442.481
Cell parameters: 8.3589; 8.3589; 7.3125; 90; 90; 120;

COD ID: 2230966

Formula: - C21 H17.5 N3 O14.75 Tb -
Comments: Zebret, Soumaila; Besnard, Céline; Hamacek, Josef Tris(6-carboxypyridine-2-carboxylato)terbium(III) 2.75-hydrate Acta Crystallographica Section E 67(7) (2011) m968-m969
Space group: P 3 1 c
Cell volume: 1380.3
Cell parameters: 13.0115; 13.0115; 9.4142; 90; 90; 120;

COD ID: 2237729

Formula: - C6 H15 Br N3 Na O3 -
Comments: Reiss, Guido J.; Hegetschweiler, Kaspar Poly[[(μ~4~-1,3,5-triamino-1,3,5-trideoxy-cis-inositol)sodium] bromide] Acta Crystallographica Section E 69(4) (2013) m185-m186
Space group: P 3 1 c
Cell volume: 499.1
Cell parameters: 8.0491; 8.0491; 8.8953; 90; 90; 120;

COD ID: 2240151

Formula: - C30 H39 O3 Se3 Tm -
Comments: Takaluoma, Esther M.; Oilunkaniemi, Raija; Lehmann, Christian W.; Laitinen, Risto S. Crystal structure of tris(phenylselenolato-κSe)tris(tetrahydrofuran-κO)thulium(III) Acta Crystallographica Section E 70(11) (2014) m389
Space group: P 3 1 c
Cell volume: 1590.8
Cell parameters: 15.277; 15.277; 7.8708; 90; 90; 120;

COD ID: 2310658
CIF file	Formula: - N4 Si3 - Comments: Ruddlesden, S.N.; Popper, P. On the crystal structures of the nitrides of silicon and germanium Acta Crystallographica (1,1948-23,1967) 11 (1958) 465-468 Space group: P 3 1 c Cell volume: 292.45 Cell parameters: 7.753; 7.753; 5.618; 90; 90; 120;

COD ID: 3000054

CIF file is on hold until 2016-09-01

Formula: - Al6 Ca0.92 Cl1.02 Na7.21 O24 S4.82 Si6 -
Comments: Anatoly Sapozhnikov; Ekaterina Kaneva; Ludmila Suvorova; Valery Levitsky; Larisa Ivanova Sulfhydrylbystrite, Na5K2Ca(Al6Si6O24)(S5)(SH), a new cancrinite-group mineral with unusual extra-framework anions To be published in Mineralogical Magazine ()
Space group: P 3 1 c
Cell volume: 1529.42
Cell parameters: 12.8527; 12.8527; 10.6907; 90; 90; 120;

COD ID: 3000055

CIF file is on hold until 2016-09-12

Formula: - Al6 Ca0.92 K1.99 Na5.1 O24 S5.54 Si6 -
Comments: Anatoly Sapozhnikov; Ekaterina Kaneva; Ludmila Suvorova; Valery Levitsky; Larisa Ivanova Sulfhydrylbystrite, Na5K2Ca(Al6Si6O24)(S5)(SH), a new cancrinite-group mineral with unusual extra-framework anions To be published in Mineralogical Magazine ()
Space group: P 3 1 c
Cell volume: 1565.96
Cell parameters: 12.9567; 12.9567; 10.7711; 90; 90; 120;

COD ID: 4000180
CIF file	Formula: - Dy0.62 Ga5.25 Ge Ni2 - Comments: Chemistry of Materials (2002) Space group: P 3 1 c Cell volume: 834.23 Cell parameters: 7.2536; 7.2536; 18.308; 90; 90; 120;

COD ID: 4000527
CIF file	Formula: - Ag Se27 Ti6 Tl5 - Comments: Chemistry of Materials (2005) Space group: P 3 1 c Cell volume: 2007.6 Cell parameters: 12.951; 12.951; 13.821; 90; 90; 120;

COD ID: 4003322

Formula: - C387 H291 Cl5 Cu29 N24 -
Comments: Nguyen, Thuy-Ai D.; Jones, Zachary R.; Leto, Domenick F.; Wu, Guang; Scott, Susannah L.; Hayton, Trevor W. Ligand-Exchange-Induced Growth of an Atomically Precise Cu29 Nanocluster from a Smaller Cluster Chemistry of Materials 28(22) (2016) 8385
Space group: P 3 1 c
Cell volume: 16688.1
Cell parameters: 22.4465; 22.4465; 38.2453; 90; 90; 120;

COD ID: 4028228

Formula: - C30 H66 P2 Pd -
Comments: Steven M. Raders; Jane N. Moore; Jacquelynn K. Parks; Ashley D. Miller; Thomas M. Leißing; Steven P. Kelley; Robin D. Rogers; Kevin H. Shaughnessy Trineopentylphosphine: A Conformationally Flexible Ligand for the Coupling of Sterically Demanding Substrates in the Buchwald-Hartwig Amination and Suzuki-Miyaura Reaction Journal of Organic Chemistry 78 (2013) 4649-4664
Space group: P 3 1 c
Cell volume: 1674.94
Cell parameters: 9.7244; 9.7244; 20.4524; 90; 90; 120;

COD ID: 4031210

Formula: - Br6 Cl8 Cs2 W6 -
Comments: Healy, P.C.; Kepert, D.L.; Taylor, D.; White, A.H. Crystal structure of dicesium octa-mue3-chloro-hexachloro-octahedro-hexa-tungstate(II) and -molybdate(II) complexes Journal of the Chemical Society. Dalton Transactions, Inorganic Chemistry (1972-) 1973 (1973) 646-650
Space group: P 3 1 c
Cell volume: 1295.33
Cell parameters: 10.07; 10.07; 14.75; 90; 90; 120;

COD ID: 4031211

Formula: - Br6 Cl8 Cs2 Mo6 -
Comments: Healy, P.C.; Taylor, D.; Kepert, D.L.; White, A.H. Crystal structure of dicesium octa-mue3-chloro-hexachloro-octahedro-hexa-tungstate(II) and -molybdate(II) complexes Journal of the Chemical Society. Dalton Transactions, Inorganic Chemistry (1972-) 1973 (1973) 646-650
Space group: P 3 1 c
Cell volume: 1288.38
Cell parameters: 10.06; 10.06; 14.7; 90; 90; 120;

COD ID: 4034941

Formula: - C19 H18 O3 S -
Comments: Castanheiro, Thomas; Schoenfelder, Angèle; Donnard, Morgan; Chataigner, Isabelle; Gulea, Mihaela Synthesis of Sulfur-Containing Exo-Bicyclic Dienes and Their Diels-Alder Reactions To Access Thiacycle-Fused Polycyclic Systems. The Journal of organic chemistry 83(8) (2018) 4505-4515
Space group: P 3 1 c
Cell volume: 2348.42
Cell parameters: 17.94; 17.94; 8.4256; 90; 90; 120;

COD ID: 4038881
CIF file	Formula: - C48 H66 N8 - Comments: Schick, Tobias H. G.; Rominger, Frank; Mastalerz, Michael Examination of the Dynamic Covalent Chemistry of [2 + 3]-Imine Cages. The Journal of organic chemistry (2020) Space group: P 3 1 c Cell volume: 5007.1 Cell parameters: 11.9345; 11.9345; 40.593; 90; 90; 120;

COD ID: 4061493

Formula: - C64 H73 N6 O3 Sc -
Comments: Tredget, Cara S.; Lawrence, Sally C.; Ward, Benjamin D.; Howe, Robert G.; Cowley, Andrew R.; Mountford, Philip A Family of Scandium and Yttrium Tris((trimethylsilyl)methyl) Complexes with Neutral N~3~ Donor Ligands Organometallics 24(13) (2005) 3136-3148
Space group: P 3 1 c
Cell volume: 2905
Cell parameters: 14.7505; 14.7505; 15.417; 90; 90; 120;

COD ID: 4068469

Formula: - C19 H49 N5 Si3 Zr -
Comments: Roering, Andrew J.; Maddox, Annalese F.; Elrod, L. Taylor; Chan, Stephanie M.; Ghebreab, Michael B.; Donovan, Kyle L.; Davidson, Jillian J.; Hughes, Russell P.; Shalumova, Tamila; MacMillan, Samantha N.; Tanski, Joseph M.; Waterman, Rory General Preparation of (N3N)ZrX (N3N = N(CH2CH2NSiMe3)33−) Complexes from a Hydride Surrogate Organometallics 28(2) (2009) 573
Space group: P 3 1 c
Cell volume: 1440.84
Cell parameters: 11.9522; 11.9522; 11.6463; 90; 90; 120;

COD ID: 4070839

Formula: - C25 H30 N Nb -
Comments: Arteaga-Müller, Rocío; Sánchez-Nieves, Javier; Ramos, Javier; Royo, Pascual; Mosquera, Marta E. G. Isolobal Zwitterionic Niobium and Tantalum Imido and Zirconium Monocyclopentadienyl Complexes: Theoretical and Methyl Methacrylate Polymerization Studies Organometallics 27(7) (2008) 1417
Space group: P 3 1 c
Cell volume: 1127.3
Cell parameters: 11.2683; 11.2683; 10.2514; 90; 90; 120;

COD ID: 4075166
CIF file	Formula: - C25 H30 N Ta - Comments: Anderson, Laura L.; Schmidt, Joseph A. R.; Arnold, John; Bergman, Robert G. Neutral and Cationic Alkyl Tantalum Imido Complexes: Synthesis and Migratory Insertion Reactions. Organometallics 25(14) (2006) 3394-3406 Space group: P 3 1 c Cell volume: 1095.14 Cell parameters: 11.1584; 11.1584; 10.1563; 90; 90; 120;

COD ID: 4080294
CIF file	Formula: - C24 H39 Si2 U - Comments: Tsoureas, Nikolaos; Summerscales, Owen T.; Cloke, F. Geoffrey N.; Roe, S. Mark Steric Effects in the Reductive Coupling of CO by Mixed-Sandwich Uranium(III) Complexes Organometallics 32(5) (2013) 1353 Space group: P 3 1 c Cell volume: 3779.4 Cell parameters: 19.1449; 19.1449; 11.9066; 90; 90; 120;

COD ID: 4083252

Formula: - C20 H16 Bi0.33 Ir O2 Sn -
Comments: Adams, Richard D.; Chen, Mingwei; Elpitiya, Gaya; Zhang, Qiang Synthesis and Characterizations of Bismuth-Bridged Triiridium Carbonyl Complexes Containing Germyl/Germylene and Stannyl/Stannylene Ligands Organometallics 31(20) (2012) 7264
Space group: P 3 1 c
Cell volume: 6362.41
Cell parameters: 15.4058; 15.4058; 30.9544; 90; 90; 120;

COD ID: 4083253

Formula: - C14 H10 Bi0.33 Ir O2 Sn -
Comments: Adams, Richard D.; Chen, Mingwei; Elpitiya, Gaya; Zhang, Qiang Synthesis and Characterizations of Bismuth-Bridged Triiridium Carbonyl Complexes Containing Germyl/Germylene and Stannyl/Stannylene Ligands Organometallics 31(20) (2012) 7264
Space group: P 3 1 c
Cell volume: 5192.6
Cell parameters: 12.4372; 12.4372; 38.7624; 90; 90; 120;

COD ID: 4106029

Formula: - C24 H60 Al3 O3 Sc -
Comments: Giovanni Occhipinti; Christian Meermann; H. Martin Dietrich; Rannveig Litlabø; Florian Auras; Karl Wilhelm Törnroos; Cäcilia Maichle-Mössmer; Vidar R. Jensen; Reiner Anwander Synthesis and Stability of Homoleptic Metal(III) Tetramethylaluminates Journal of the American Chemical Society 133 (2011) 6323-6337
Space group: P 3 1 c
Cell volume: 1879.78
Cell parameters: 15.8846; 15.8846; 8.6025; 90; 90; 120;

COD ID: 4106030

Formula: - C24 H60 Al3 Nd O3 -
Comments: Giovanni Occhipinti; Christian Meermann; H. Martin Dietrich; Rannveig Litlabø; Florian Auras; Karl Wilhelm Törnroos; Cäcilia Maichle-Mössmer; Vidar R. Jensen; Reiner Anwander Synthesis and Stability of Homoleptic Metal(III) Tetramethylaluminates Journal of the American Chemical Society 133 (2011) 6323-6337
Space group: P 3 1 c
Cell volume: 1939.28
Cell parameters: 16.121; 16.121; 8.6164; 90; 90; 120;

COD ID: 4106435
CIF file	Formula: - C127 H80 Cl2 N6 Ni6 O12 S6 - Comments: Edwin C. Constable; Guoqi Zhang; Daniel Häussinger; Catherine E. Housecroft; Jennifer A. Zampese Metallohosts with a Heart of Carbon Journal of the American Chemical Society 133 (2011) 10776-10779 Space group: P 3 1 c Cell volume: 4814.7 Cell parameters: 18.551; 18.551; 16.155; 90; 90; 120;

COD ID: 4111904

Formula: - C152 H165 Cl Mn26 N24 O69 -
Comments: Curtis M. Zaleski; Ezra C. Depperman; Catherine Dendrinou-Samara; Maria Alexiou; Jeff W. Kampf; Dimitris P. Kessissoglou; Martin L. Kirk; Vincent L. Pecoraro Metallacryptate Single-Molecule Magnets: Effect of Lower Molecular Symmetry on Blocking Temperature Journal of the American Chemical Society 127 (2005) 12862-12872
Space group: P 3 1 c
Cell volume: 11809.4
Cell parameters: 20.2656; 20.2656; 33.203; 90; 90; 120;

COD ID: 4114047

Formula: - C54 H102 Br3 O P7 Pt3 -
Comments: Yury K. Kryschenko; S. Russell Seidel; David C. Muddiman; Angelito I. Nepomuceno; Peter J. Stang Coordination-Driven Self-Assembly of Supramolecular Cages: Heteroatom-Containing and Complementary Trigonal Prisms Journal of the American Chemical Society 125 (2003) 9647-9652
Space group: P 3 1 c
Cell volume: 6731.94
Cell parameters: 18.021; 18.021; 23.936; 90; 90; 120;

COD ID: 4114914
CIF file	Formula: - Cs1.33 H4.8 K0.67 O13.4 Si4 V - Comments: Xiqu Wang; Lumei Liu; Allan J. Jacobson Open-Framework and Microporous Vanadium Silicates Journal of the American Chemical Society 124 (2002) 7812-7820 Space group: P 3 1 c Cell volume: 2136 Cell parameters: 13.11; 13.11; 14.35; 90; 90; 120;

COD ID: 4119618

Formula: - C21 H27 F3 Si3 -
Comments: Julien Lieffrig; Olivier Jeannin; Marc Fourmigué Expanded Halogen-Bonded Anion Organic Networks with Star-Shaped Iodoethynyl-Substituted Molecules: From Corrugated 2D Hexagonal Lattices to Pyrite-Type 2-Fold Interpenetrated Cubic Lattices Journal of the American Chemical Society 135 (2013) 6200-6210
Space group: P 3 1 c
Cell volume: 1299.58
Cell parameters: 12.3731; 12.3731; 9.802; 90; 90; 120;

COD ID: 4122872

Formula: - C131 H180 F15 N16 O51 Rh9 S5 -
Comments: Zhang, Ying-Ying; Shen, Xu-Yu; Weng, Lin-Hong; Jin, Guo-Xin Octadecanuclear Macrocycles and Nonanuclear Bowl-Shaped Structures Based on Two Analogous Pyridyl-Substituted Imidazole-4,5-dicarboxylate Ligands. Journal of the American Chemical Society 136(44) (2014) 15521-15524
Space group: P 3 1 c
Cell volume: 9193.9
Cell parameters: 22.644; 22.644; 20.7045; 90; 90; 120;

COD ID: 4123413

Formula: - Al3 B3 F O10 Rb3 -
Comments: Zhao, Sangen; Gong, Pifu; Luo, Siyang; Liu, Sijie; Li, Lina; Asghar, Muhammad Adnan; Khan, Tariq; Hong, Maochun; Lin, Zheshuai; Luo, Junhua Beryllium-Free Rb3Al3B3O10F with Reinforced Interlayer Bonding as a Deep-Ultraviolet Nonlinear Optical Crystal. Journal of the American Chemical Society 137(6) (2015) 2207-2210
Space group: P 3 1 c
Cell volume: 570.67
Cell parameters: 8.6819; 8.6819; 8.7423; 90; 90; 120;

COD ID: 4124938

Formula: - C24 H57 Lu Si6.73 -
Comments: Conley, Matthew P.; Lapadula, Giuseppe; Sanders, Kevin; Gajan, David; Lesage, Anne; Del Rosal, Iker; Maron, Laurent; Lukens, Wayne W.; Copéret, Christophe; Andersen, Richard A. The Nature of Secondary Interactions at Electrophilic Metal Sites of Molecular and Silica-Supported Organolutetium Complexes from Solid-State NMR Spectroscopy. Journal of the American Chemical Society 138(11) (2016) 3831-3843
Space group: P 3 1 c
Cell volume: 1939.69
Cell parameters: 16.1659; 16.1659; 8.57041; 90; 90; 120;

COD ID: 4129494

Formula: - C33 H39 N9 O9 S3 -
Comments: Foster, Jamie S.; Żurek, Justyna M; Almeida, Nuno M. S.; Hendriksen, Wouter E.; le Sage, Vincent A. A.; Lakshminarayanan, Vasudevan; Thompson, Amber L.; Banerjee, Rahul; Eelkema, Rienk; Mulvana, Helen; Paterson, Martin J.; van Esch, Jan H.; Lloyd, Gareth O. Gelation Landscape Engineering Using a Multi-Reaction Supramolecular Hydrogelator System. Journal of the American Chemical Society 137(45) (2015) 14236-14239
Space group: P 3 1 c
Cell volume: 1873.1
Cell parameters: 18.241; 18.241; 6.5002; 90; 90; 120;

COD ID: 4130511
CIF file	Formula: - C21 H24 Al P - Comments: Knaus, Maximilian G. M.; Giuman, Marco M.; Pöthig, Alexander; Rieger, Bernhard End of Frustration: Catalytic Precision Polymerization with Highly Interacting Lewis Pairs. Journal of the American Chemical Society 138(24) (2016) 7776-7781 Space group: P 3 1 c Cell volume: 943.52 Cell parameters: 12.0529; 12.0529; 7.4996; 90; 90; 120;

COD ID: 4135509

Formula: - C36 H24 I7 N6 O47 Pb2 Zr9 -
Comments: Gong, Wei; Arman, Hadi; Chen, Zhijie; Xie, Yi; Son, Florencia A.; Cui, Hui; Chen, Xinfa; Shi, Yanshu; Liu, Yan; Chen, Banglin; Farha, Omar K.; Cui, Yong Highly Specific Coordination-Driven Self-Assembly of 2D Heterometallic Metal-Organic Frameworks with Unprecedented Johnson-type (J51) Nonanuclear Zr-Oxocarboxylate Clusters. Journal of the American Chemical Society 143(2) (2021) 657-663
Space group: P 3 1 c
Cell volume: 9928.3
Cell parameters: 18.3642; 18.3642; 33.9939; 90; 90; 120;

COD ID: 4307134

Formula: - C63 H126 Fe7 N3 O33 -
Comments: Ayuk M. Ako; Oliver Waldmann; Valeriu Mereacre; Frederik Klöwer; Ian J. Hewitt; Christopher E. Anson; Hans U. Güdel; Annie K. Powell Odd-Numbered FeIII Complexes: Synthesis, Molecular Structure, Reactivity, and Magnetic Properties Inorganic Chemistry 46 (2007) 756-766
Space group: P 3 1 c
Cell volume: 4387.3
Cell parameters: 15.5804; 15.5804; 20.8694; 90; 90; 120;

COD ID: 4308656

Formula: - Ag4 As2 Hg5 O10 -
Comments: Matthias Weil; Ekkehart Tillmanns; Dmitry Yu. Pushcharovsky Hydrothermal Single-Crystal Growth in the Systems Ag/Hg/X/O (X = VV, AsV): Crystal Structures of (Ag3Hg)VO4, (Ag2Hg2)3(VO4)4, and (Ag2Hg2)2(HgO2)(AsO4)2 with the Unusual Tetrahedral Cluster Cations (Ag3Hg)3+ and (Ag2Hg2)4+ and Crystal Structure of AgHgVO4 Inorganic Chemistry 44 (2005) 1443-1451
Space group: P 3 1 c
Cell volume: 678.57
Cell parameters: 6.0261; 6.0261; 21.577; 90; 90; 120;

COD ID: 4314299

Formula: - C48 H108 O4 P Si3 V -
Comments: Adam S. Veige; LeGrande M. Slaughter; Emil B. Lobkovsky; Peter T. Wolczanski; Nikita Matsunaga; Stephen A. Decker; Thomas R. Cundari Symmetry and Geometry Considerations of Atom Transfer: Deoxygenation of (silox)3WNO and R3PO (R = Me, Ph,tBu) by (silox)3M (M = V, NbL (L = PMe3, 4-Picoline), Ta; silox =tBu3SiO) Inorganic Chemistry 42 (2003) 6204-6224
Space group: P 3 1 c
Cell volume: 3070
Cell parameters: 16.587; 16.587; 12.883; 90; 90; 120;

COD ID: 4314573

Formula: - C66.67 H55.67 B0 N6.33 O9.33 -
Comments: Tanya K. Ronson; Christopher Carruthers; Julie Fisher; Thierry Brotin; Lindsay P. Harding; Pierre J. Rizkallah; Michaele J. Hardie Tripodal 4-Pyridyl-Derived Host Ligands and Their Metallo-Supramolecular Chemistry: Stella Octangula and Bowl-Shaped Assemblies Inorganic Chemistry 49 (2010) 675-685
Space group: P 3 1 c
Cell volume: 9328.2
Cell parameters: 19.3666; 19.3666; 28.7185; 90; 90; 120;

COD ID: 4316745

Formula: - C24 H48 Fe3 N6 O18 -
Comments: Thomas L. Hatfield; Richard J. Staples; David T. Pierce Structure Change Associated with the [MII/III1,4,7-Triazacyclononane-N,N',N''-triacetate (TCTA)]-/0 Electron Transfers (M = Mn, Fe, and Ni): Crystal Structure for [FeII(H2O)6][FeII(TCTA)]2 Inorganic Chemistry 49 (2010) 9312-9320
Space group: P 3 1 c
Cell volume: 1720.8
Cell parameters: 12.53; 12.53; 12.656; 90; 90; 120;

COD ID: 4316962
CIF file	Formula: - C24 H21 Eu N10 O9 - Comments: Ji-Jun Jiang; Mei Pan; Jun-Min Liu; Wei Wang; Cheng-Yong Su Assembly of Robust and Porous Hydrogen-Bonded Coordination Frameworks: Isomorphism, Polymorphism, and Selective Adsorption Inorganic Chemistry 49 (2010) 10166-10173 Space group: P 3 1 c Cell volume: 1771.18 Cell parameters: 12.0855; 12.0855; 14.0024; 90; 90; 120;

COD ID: 4316963
CIF file	Formula: - C24 H21 Gd N10 O9 - Comments: Ji-Jun Jiang; Mei Pan; Jun-Min Liu; Wei Wang; Cheng-Yong Su Assembly of Robust and Porous Hydrogen-Bonded Coordination Frameworks: Isomorphism, Polymorphism, and Selective Adsorption Inorganic Chemistry 49 (2010) 10166-10173 Space group: P 3 1 c Cell volume: 1772.29 Cell parameters: 12.0415; 12.0415; 14.1138; 90; 90; 120;

COD ID: 4316964
CIF file	Formula: - C24 H25 Gd N10 O11 - Comments: Ji-Jun Jiang; Mei Pan; Jun-Min Liu; Wei Wang; Cheng-Yong Su Assembly of Robust and Porous Hydrogen-Bonded Coordination Frameworks: Isomorphism, Polymorphism, and Selective Adsorption Inorganic Chemistry 49 (2010) 10166-10173 Space group: P 3 1 c Cell volume: 1692.2 Cell parameters: 11.8; 11.8; 14.033; 90; 90; 120;

COD ID: 4316965
CIF file	Formula: - C24 H23 Er N10 O10 - Comments: Ji-Jun Jiang; Mei Pan; Jun-Min Liu; Wei Wang; Cheng-Yong Su Assembly of Robust and Porous Hydrogen-Bonded Coordination Frameworks: Isomorphism, Polymorphism, and Selective Adsorption Inorganic Chemistry 49 (2010) 10166-10173 Space group: P 3 1 c Cell volume: 1764.01 Cell parameters: 12.0072; 12.0072; 14.1282; 90; 90; 120;

COD ID: 4316966
CIF file	Formula: - C24 H27 N10 Nd O12 - Comments: Ji-Jun Jiang; Mei Pan; Jun-Min Liu; Wei Wang; Cheng-Yong Su Assembly of Robust and Porous Hydrogen-Bonded Coordination Frameworks: Isomorphism, Polymorphism, and Selective Adsorption Inorganic Chemistry 49 (2010) 10166-10173 Space group: P 3 1 c Cell volume: 1777.48 Cell parameters: 11.9877; 11.9877; 14.2824; 90; 90; 120;

COD ID: 4316967
CIF file	Formula: - C24 H23 Gd N10 O10 - Comments: Ji-Jun Jiang; Mei Pan; Jun-Min Liu; Wei Wang; Cheng-Yong Su Assembly of Robust and Porous Hydrogen-Bonded Coordination Frameworks: Isomorphism, Polymorphism, and Selective Adsorption Inorganic Chemistry 49 (2010) 10166-10173 Space group: P 3 1 c Cell volume: 1733.97 Cell parameters: 11.9067; 11.9067; 14.123; 90; 90; 120;

COD ID: 4317694

Formula: - C27 H28 Cd3 O26 -
Comments: Jing-Cao Dai; Xin-Tao Wu; Zhi-Yong Fu; Chuan-Peng Cui; Sheng-Min Hu; Wen-Xin Du; Li-Ming Wu; Han-Hui Zhang; Rui-Qing Sun Synthesis, Structure, and Fluorescence of the Novel Cadmium(II)-Trimesate Coordination Polymers with Different Coordination Architectures Inorganic Chemistry 41 (2002) 1391-1396
Space group: P 3 1 c
Cell volume: 1704.95
Cell parameters: 15.7547; 15.7547; 7.9316; 90; 90; 120;

COD ID: 4318190
CIF file HKL data	Formula: - C Ag2 O3 - Comments: P. Norby; R. Dinnebier; A. N. Fitch Decomposition of Silver Carbonate; the Crystal Structure of Two High-Temperature Modifications of Ag2CO3 Inorganic Chemistry 41 (2002) 3628-3637 Space group: P 3 1 c Cell volume: 474.796 Cell parameters: 9.1716; 9.1716; 6.51758; 90; 90; 120;

COD ID: 4319305
CIF file	Formula: - Ag Cs5 Se27 Ti6 - Comments: Fu Qiang Huang; James A. Ibers Polar Titanium Polychalcogenides: Syntheses and Characterization of Cs6Ti6S27, Cs4BaTi6Se27, Rb5AgTi6Se27, and Cs5AgTi6Se27 Inorganic Chemistry 40 (2001) 865-869 Space group: P 3 1 c Cell volume: 2222.97 Cell parameters: 13.5713; 13.5713; 13.9367; 90; 90; 120;

COD ID: 4319307
CIF file	Formula: - Ag Rb5 Se27 Ti6 - Comments: Fu Qiang Huang; James A. Ibers Polar Titanium Polychalcogenides: Syntheses and Characterization of Cs6Ti6S27, Cs4BaTi6Se27, Rb5AgTi6Se27, and Cs5AgTi6Se27 Inorganic Chemistry 40 (2001) 865-869 Space group: P 3 1 c Cell volume: 2119.6 Cell parameters: 13.2656; 13.2656; 13.908; 90; 90; 120;

COD ID: 4322789

Formula: - C30 H39 Er O3 Se3 -
Comments: Jongseong Lee; Deborah Freedman; Jonathan H. Melman; Meggan Brewer; Lei Sun; T. J. Emge; F. H. Long; John G. Brennan Trivalent Lanthanide Chalcogenolates: Ln(SePh)3, Ln2(EPh)6, Ln4(SPh)12, and [Ln (EPh)3]n(E = S, Se). How Metal, Chalcogen, and Solvent Influence Structure Inorganic Chemistry 37 (1998) 2512-2519
Space group: P 3 1 c
Cell volume: 1593.1
Cell parameters: 15.272; 15.272; 7.887; 90; 90; 120;

COD ID: 4324153

Formula: - C16 H43 Ga4 N7 -
Comments: Werner Uhl; Thomas Abel; Elke Hagemeier; Alexander Hepp; Marcus Layh; Babak Rezaeirad; Heinrich Luftmann Oligonuclear Gallium Nitrogen Cage Compounds: Molecular Intermediates on the Way from Gallium Hydrazides to Gallium Nitride Inorganic Chemistry 50 (2011) 325-335
Space group: P 3 1 c
Cell volume: 1304.6
Cell parameters: 11.1768; 11.1768; 12.059; 90; 90; 120;

COD ID: 4326107

Formula: - C53 H60 Ag3 B3 F12 N16 -
Comments: Vincent J. Catalano; Lyndsay B. Munro; Christoph E. Strasser; Ahmad F. Samin Modulation of Metal-Metal Separations in a Series of Ag(I) and Intensely Blue Photoluminescent Cu(I) NHC-Bridged Triangular Clusters Inorganic Chemistry 50 (2011) 8465-8476
Space group: P 3 1 c
Cell volume: 3129.63
Cell parameters: 13.0585; 13.0585; 21.1922; 90; 90; 120;

COD ID: 4326117
CIF file	Formula: - As12 Cl Cu P4 S12 - Comments: Patrick Schwarz; Joachim Wachter; Manfred Zabel PAs3S3 Cage as a New Building Block in Copper Halide Coordination Polymers Inorganic Chemistry 50 (2011) 8477-8483 Space group: P 3 1 c Cell volume: 3250.18 Cell parameters: 13.314; 13.314; 21.1719; 90; 90; 120;

COD ID: 4326118
CIF file	Formula: - As12 Br Cu P4 S12 - Comments: Patrick Schwarz; Joachim Wachter; Manfred Zabel PAs3S3 Cage as a New Building Block in Copper Halide Coordination Polymers Inorganic Chemistry 50 (2011) 8477-8483 Space group: P 3 1 c Cell volume: 3347.72 Cell parameters: 13.41427; 13.41427; 21.48248; 90; 90; 120;

COD ID: 4329220
CIF file	Formula: - C169 H181 Cl3 N12 O24 Ru6 - Comments: Benan Kilbas; Sebastian Mirtschin; Thomas Riis-Johannessen; Rosario Scopelliti; Kay Severin Dicarboxylate-Bridged Ruthenium Complexes as Building Blocks for Molecular Nanostructures Inorganic Chemistry 51 (2012) 5795-5804 Space group: P 3 1 c Cell volume: 9427 Cell parameters: 21.122; 21.122; 24.4; 90; 90; 120;

COD ID: 4332439
CIF file	Formula: - C21.67 H47.33 In4 N3.33 S8 - Comments: Zhang, Qichun; Bu, Xianhui; Han, Lei; Feng, Pingyun Two-Dimensional Indium Sulfide Framework Constructed from Pentasupertetrahedral P1 and Supertetrahedral T2 Clusters Inorganic Chemistry 45(17) (2006) 6684-6687 Space group: P 3 1 c Cell volume: 5697 Cell parameters: 16.2027; 16.2027; 25.0578; 90; 90; 120;

COD ID: 4333165

Formula: - C6 H4 B N6 Na S6 -
Comments: Silva, Rosalice M.; Gwengo, Chengeto; Lindeman, Sergey V.; Smith, Mark D.; Gardinier, James R. Janus Scorpionates: Supramolecular Tectons for the Directed Assembly of Hard−Soft Alkali Metallopolymer Chains Inorganic Chemistry 45(26) (2006) 10998-11007
Space group: P 3 1 c
Cell volume: 2203.6
Cell parameters: 13.65; 13.65; 13.6565; 90; 90; 120;

COD ID: 4334037
CIF file	Formula: - Na2 O14 Se W3 - Comments: Sau Doan Nguyen; P. Shiv Halasyamani Synthesis, Structure, and Characterization of Two New Polar Sodium Tungsten Selenites: Na2(WO3)3(SeO3).2H2O and Na6(W6O19)(SeO3)2 Inorganic Chemistry 52 (2013) 2637-2647 Space group: P 3 1 c Cell volume: 569.89 Cell parameters: 7.2595; 7.2595; 12.4867; 90; 90; 120;

COD ID: 4334221

Formula: - C12 H37 N6 O29 S7 Sm3 -
Comments: Deng Zhang; Yun Lu; Dunru Zhu; Yan Xu (C4N2H12)3[Ln3(OH)(SO4)7] (Ln = Sm, Eu, and Tb): A Series of Honeycomb-like Open-Framework Lanthanide Sulfates with Extra-Large Channels Containing 24-Membered Rings Inorganic Chemistry 52 (2013) 3253-3258
Space group: P 3 1 c
Cell volume: 1804.8
Cell parameters: 14.3551; 14.3551; 10.1132; 90; 90; 120;

COD ID: 4334222

Formula: - C12 H37 Eu3 N6 O29 S7 -
Comments: Deng Zhang; Yun Lu; Dunru Zhu; Yan Xu (C4N2H12)3[Ln3(OH)(SO4)7] (Ln = Sm, Eu, and Tb): A Series of Honeycomb-like Open-Framework Lanthanide Sulfates with Extra-Large Channels Containing 24-Membered Rings Inorganic Chemistry 52 (2013) 3253-3258
Space group: P 3 1 c
Cell volume: 1795.1
Cell parameters: 14.328; 14.328; 10.0966; 90; 90; 120;

COD ID: 4334223

Formula: - C12 H37 N6 O29 S7 Tb3 -
Comments: Deng Zhang; Yun Lu; Dunru Zhu; Yan Xu (C4N2H12)3[Ln3(OH)(SO4)7] (Ln = Sm, Eu, and Tb): A Series of Honeycomb-like Open-Framework Lanthanide Sulfates with Extra-Large Channels Containing 24-Membered Rings Inorganic Chemistry 52 (2013) 3253-3258
Space group: P 3 1 c
Cell volume: 1775.1
Cell parameters: 14.2698; 14.2698; 10.066; 90; 90; 120;

COD ID: 4338199
CIF file	Formula: - C42 H54 Fe N7 - Comments: Matson, Ellen M.; Bertke, Jeffrey A.; Fout, Alison R. Isolation of Iron(II) Aqua and Hydroxyl Complexes Featuring a Tripodal H-bond Donor and Acceptor Ligand. Inorganic chemistry 53(9) (2014) 4450-4458 Space group: P 3 1 c Cell volume: 1814.8 Cell parameters: 13.4323; 13.4323; 11.6144; 90; 90; 120;

COD ID: 4342056

Formula: - C90 H66 F12 N12 P8 S14 W6 -
Comments: Beltrán, Tomás F; Pino-Chamorro, Jose Ángel; Fernández-Trujillo, M Jesús; Safont, Vicent S.; Basallote, Manuel G.; Llusar, Rosa Synthesis and Structure of Trinuclear W3S4 Clusters Bearing Aminophosphine Ligands and Their Reactivity toward Halides and Pseudohalides. Inorganic chemistry 54(2) (2015) 607-618
Space group: P 3 1 c
Cell volume: 6299.19
Cell parameters: 16.3126; 16.3126; 27.3343; 90; 90; 120;

COD ID: 4342888
CIF file	Formula: - C59 H108 Ca3 N12 O2 Si - Comments: Leich, Valeri; Spaniol, Thomas P.; Okuda, Jun Formation of a Cationic Calcium Hydride Cluster with a "Naked" Triphenylsilyl Anion by Hydrogenolysis of Bis(triphenylsilyl)calcium. Inorganic chemistry 54(10) (2015) 4927-4933 Space group: P 3 1 c Cell volume: 3254.3 Cell parameters: 14.2498; 14.2498; 18.506; 90; 90; 120;

COD ID: 4349229

Formula: - C6 H14 N5 O10 -
Comments: Zhang, Ren-Chun; Wang, Jun-Jie; Yuan, Bai-Qing; Zhang, Jing-Chao; Zhou, Ling; Wang, Hai-Bin; Zhang, Dao-Jun; An, Yong-Lin Syntheses and Characterization of Chiral Zeolitic Silver Halides Based on 3-Rings. Inorganic chemistry 55(21) (2016) 11593-11599
Space group: P 3 1 c
Cell volume: 635.45
Cell parameters: 10.0857; 10.0857; 7.2134; 90; 90; 120;

COD ID: 4349262
CIF file	Formula: - C40 H33 Cd N3 O S3 Si - Comments: Chakrabarti, Neena; Ruccolo, Serge; Parkin, Gerard Cadmium Compounds with an [N<sub>3</sub>C] Atrane Motif: Evidence for the Generation of a Cadmium Hydride Species. Inorganic chemistry 55(23) (2016) 12105-12109 Space group: P 3 1 c Cell volume: 1782.4 Cell parameters: 12.8867; 12.8867; 12.3936; 90; 90; 120;

COD ID: 4350672

Formula: - C25 H27 F12 Fe N9 O2 P2 -
Comments: Rieb, Julia; Raba, Andreas; Haslinger, Stefan; Kaspar, Manuel; Pöthig, Alexander; Cokoja, Mirza; Basset, Jean-Marie; Kühn, Fritz E Synthesis, characterization, and reactivity of furan- and thiophene-functionalized bis(N-heterocyclic carbene) complexes of iron(II). Inorganic chemistry 53(18) (2014) 9598-9606
Space group: P 3 1 c
Cell volume: 10040.2
Cell parameters: 20.6829; 20.6829; 27.1011; 90; 90; 120;

COD ID: 4502209
CIF file	Formula: - C33 H48 Cl Cu3 Mo N12 O5 S3 - Comments: Zhang, Wen-Hua; Liu, Dong; Li, Hong-Xi; Ren, Zhi-Gang; Zhang, Yong; Lang, Jian-Ping How Does a Non-C3-Symmetry Guest Molecule Fit into aC3-Symmetry Host Cavity? Crystal Growth & Design 10(1) (2010) 3 Space group: P 3 1 c Cell volume: 2455.7 Cell parameters: 12.8832; 12.8832; 17.084; 90; 90; 120;

COD ID: 4502210
CIF file	Formula: - C39 H55 Cl Cu3 Mo N13 O5 S3 - Comments: Zhang, Wen-Hua; Liu, Dong; Li, Hong-Xi; Ren, Zhi-Gang; Zhang, Yong; Lang, Jian-Ping How Does a Non-C3-Symmetry Guest Molecule Fit into aC3-Symmetry Host Cavity? Crystal Growth & Design 10(1) (2010) 3 Space group: P 3 1 c Cell volume: 2492.2 Cell parameters: 12.792; 12.792; 17.586; 90; 90; 120;

COD ID: 4502211
CIF file	Formula: - C39 H60 Cl Cu3 Mo N12 O5 S3 - Comments: Zhang, Wen-Hua; Liu, Dong; Li, Hong-Xi; Ren, Zhi-Gang; Zhang, Yong; Lang, Jian-Ping How Does a Non-C3-Symmetry Guest Molecule Fit into aC3-Symmetry Host Cavity? Crystal Growth & Design 10(1) (2010) 3 Space group: P 3 1 c Cell volume: 2537.7 Cell parameters: 12.9099; 12.9099; 17.582; 90; 90; 120;

COD ID: 4502212
CIF file	Formula: - C36 H48 Cl Cu3 Mo N13 O6 S3 - Comments: Zhang, Wen-Hua; Liu, Dong; Li, Hong-Xi; Ren, Zhi-Gang; Zhang, Yong; Lang, Jian-Ping How Does a Non-C3-Symmetry Guest Molecule Fit into aC3-Symmetry Host Cavity? Crystal Growth & Design 10(1) (2010) 3 Space group: P 3 1 c Cell volume: 2455.8 Cell parameters: 12.8184; 12.8184; 17.258; 90; 90; 120;

COD ID: 4502213
CIF file	Formula: - C34 H51 Cl Cu3 Mo N13 O6 S3 - Comments: Zhang, Wen-Hua; Liu, Dong; Li, Hong-Xi; Ren, Zhi-Gang; Zhang, Yong; Lang, Jian-Ping How Does a Non-C3-Symmetry Guest Molecule Fit into aC3-Symmetry Host Cavity? Crystal Growth & Design 10(1) (2010) 3 Space group: P 3 1 c Cell volume: 2489 Cell parameters: 12.8873; 12.8873; 17.305; 90; 90; 120;

COD ID: 4502214
CIF file	Formula: - C33 H54 Cl Cu3 N12 O8 S3 W - Comments: Zhang, Wen-Hua; Liu, Dong; Li, Hong-Xi; Ren, Zhi-Gang; Zhang, Yong; Lang, Jian-Ping How Does a Non-C3-Symmetry Guest Molecule Fit into aC3-Symmetry Host Cavity? Crystal Growth & Design 10(1) (2010) 3 Space group: P 3 1 c Cell volume: 2459.7 Cell parameters: 12.8409; 12.8409; 17.225; 90; 90; 120;

COD ID: 4504422
CIF file	Formula: - C43 H40 O5 - Comments: Clark, Thomas E.; Makha, Mohamed; Sobolev, Alexandre N.; Dalgarno, Scott J.; Atwood, Jerry L.; Raston, Colin L. Structural Diversity of Methyl-Substituted Inclusion Complexes of Calix[5]arene Crystal Growth & Design 7(10) (2007) 2059 Space group: P 3 1 c Cell volume: 14742.1 Cell parameters: 34.3092; 34.3092; 14.4613; 90; 90; 120;

COD ID: 4504423
CIF file	Formula: - C42 H38 O5 - Comments: Clark, Thomas E.; Makha, Mohamed; Sobolev, Alexandre N.; Dalgarno, Scott J.; Atwood, Jerry L.; Raston, Colin L. Structural Diversity of Methyl-Substituted Inclusion Complexes of Calix[5]arene Crystal Growth & Design 7(10) (2007) 2059 Space group: P 3 1 c Cell volume: 14433 Cell parameters: 33.821; 33.821; 14.57; 90; 90; 120;

COD ID: 4508225
CIF file	Formula: - C24 H18 Co2 O19 Ti - Comments: Hong, Keunil; Bak, Woojeong; Moon, Dohyun; Chun, Hyungphil Bistable and Porous Metal‒Organic Frameworks with Charge-NeutralacsNet Based on Heterometallic M3O(CO2)6Building Blocks Crystal Growth & Design 13(9) (2013) 4066 Space group: P 3 1 c Cell volume: 2612.2 Cell parameters: 12.753; 12.753; 18.546; 90; 90; 120;

COD ID: 4509702
CIF file	Formula: - C41 H36 O5 - Comments: Martin, Adam D.; Clark, Thomas E.; Makha, Mohamed; Sobolev, Alexandre N.; Raston, Colin L. Aromatic Solvent Specific Induced Arrays of Calix[5]arenes Crystal Growth & Design 9(11) (2009) 4864 Space group: P 3 1 c Cell volume: 14211.2 Cell parameters: 33.4127; 33.4127; 14.6986; 90; 90; 120;

COD ID: 4510963

Formula: - C39 H43 Cu6 F9 N24 O11 S3 -
Comments: Di Nicola, Corrado; Garau, Federica; Gazzano, Massimo; Monari, Magda; Pandolfo, Luciano; Pettinari, Claudio; Pettinari, Riccardo Reactions of a Coordination Polymer Based on the Triangular Cluster [Cu3(μ3-OH)(μ-pz)3]2+with Strong Acids. Crystal Structure and Supramolecular Assemblies of New Mono-, Tri-, and Hexanuclear Complexes and Coordination Polymers Crystal Growth & Design 10(7) (2010) 3120
Space group: P 3 1 c
Cell volume: 2945.3
Cell parameters: 13.751; 13.751; 17.986; 90; 90; 120;

COD ID: 4512045
CIF file	Formula: - C63 H39 Cl Co2 N12 O6 - Comments: Agarwal, Rashmi A.; Bharadwaj, Parimal K. Guest Exchange Reactions in Isostructural 3D Porous Coordination Polymers of Ni(II), Co(II), and Mn(II) Crystal Growth & Design 14(11) (2014) 6115 Space group: P 3 1 c Cell volume: 3499.5 Cell parameters: 17.033; 17.033; 13.928; 90; 90; 120;

COD ID: 4515145

Formula: - Al2 Ca N8 Si4 -
Comments: Hasegawa, Shota; Hasegawa, Takuya; Kim, Sun Woog; Yamanashi, Ryota; Uematsu, Kazuyoshi; Toda, Kenji; Sato, Mineo Single Crystal Growth and Crystal Structure Analysis of Novel Orange-Red Emission Pure Nitride CaAl2Si4N8:Eu2+ Phosphor. ACS omega 4(6) (2019) 9939-9945
Space group: P 3 1 c
Cell volume: 316.09
Cell parameters: 7.9525; 7.9525; 5.7712; 90; 90; 120;

COD ID: 4515454

Formula: - C57 H36 Co3 N15 O7 -
Comments: Brunet, Gabriel; Robeyns, Koen; Huynh, Racheal P. S.; Lin, Jian-Bin; Collins, Sean P.; Facey, Glenn A.; Shimizu, George K. H.; Woo, Tom K.; Murugesu, Muralee Design Strategy for the Controlled Generation of Cationic Frameworks and Ensuing Anion-Exchange Capabilities. ACS applied materials & interfaces 11(3) (2019) 3181-3188
Space group: P 3 1 c
Cell volume: 5805.5
Cell parameters: 16.6264; 16.6264; 24.25; 90; 90; 120;

COD ID: 4515455

Formula: - C57 H36 Cl Co3 N15 O11 -
Comments: Brunet, Gabriel; Robeyns, Koen; Huynh, Racheal P. S.; Lin, Jian-Bin; Collins, Sean P.; Facey, Glenn A.; Shimizu, George K. H.; Woo, Tom K.; Murugesu, Muralee Design Strategy for the Controlled Generation of Cationic Frameworks and Ensuing Anion-Exchange Capabilities. ACS applied materials & interfaces 11(3) (2019) 3181-3188
Space group: P 3 1 c
Cell volume: 5790.9
Cell parameters: 16.6138; 16.6138; 24.2258; 90; 90; 120;

COD ID: 4518074

Formula: - C40 H50 Dy F9 N4 O4 -
Comments: Cole, Bren E.; Cheisson, Thibault; Nelson, Joshua J. M.; Higgins, Robert F.; Gau, Michael R.; Carroll, Patrick J.; Schelter, Eric J. Understanding Molecular Factors That Determine Performance in the Rare Earth (TriNOx) Separations System ACS Sustainable Chemistry & Engineering (2020)
Space group: P 3 1 c
Cell volume: 2234.4
Cell parameters: 14.5635; 14.5635; 12.1646; 90; 90; 120;

COD ID: 4518077

Formula: - C40 H50 F9 N4 Nd O4 -
Comments: Cole, Bren E.; Cheisson, Thibault; Nelson, Joshua J. M.; Higgins, Robert F.; Gau, Michael R.; Carroll, Patrick J.; Schelter, Eric J. Understanding Molecular Factors That Determine Performance in the Rare Earth (TriNOx) Separations System ACS Sustainable Chemistry & Engineering (2020)
Space group: P 3 1 c
Cell volume: 2235.2
Cell parameters: 14.5759; 14.5759; 12.1484; 90; 90; 120;

COD ID: 4518409

Formula: - C12 H36 Co I2 O6 S6 -
Comments: Ustinova, Marina I.; Mikheeva, Maria M.; Shilov, Gennadii V.; Dremova, Nadezhda N.; Frolova, Lyubov; Stevenson, Keith J.; Aldoshin, Sergey M.; Troshin, Pavel A. Partial Substitution of Pb2+ in CsPbI3 as an Efficient Strategy To Design Fairly Stable All-Inorganic Perovskite Formulations ACS Applied Materials & Interfaces (2021)
Space group: P 3 1 c
Cell volume: 1433.14
Cell parameters: 11.5721; 11.5721; 12.3576; 90; 90; 120;

COD ID: 7009095
CIF file	Formula: - Ba3 Mo N4 - Comments: Francesconi, M. Grazia; Barker, Marten G.; Cooke, Paul A.; Blake, Alexander J. Preparation and structural characterisation of the trigonal nitridometalate Ba3MoN4 Journal of the Chemical Society, Dalton Transactions (issue 11) (2000) 1709 Space group: P 3 1 c Cell volume: 3058.1 Cell parameters: 18.422; 18.422; 10.405; 90; 90; 120;

COD ID: 7010774

Formula: - C42 H95 O18 P9 Pd16 -
Comments: Tran, Nguyet T.; Kawano, Masaki; Dahl, Lawrence F. High-nuclearity palladium carbonyl trimethylphosphine clusters containing unprecedented face-condensed icosahedral-based transition-metal core geometries: proposed growth patterns from a centered Pd13 icosahedron† Journal of the Chemical Society, Dalton Transactions (issue 19) (2001) 2731
Space group: P 3 1 c
Cell volume: 4279.73
Cell parameters: 15.6242; 15.6242; 20.2437; 90; 90; 120;

COD ID: 7011120
CIF file	Formula: - C15 H21 B F4 N4 Na2 Ni O6 - Comments: Dan M. J. Doble; Alexander J. Blake; Wan-Sheung Li; Martin Schröder Na±Mediated aggregation of imino-carboxylate transition metal complexes J. Chem. Soc., Dalton Trans. (issue 21) (2001) 3137-3139 Space group: P 3 1 c Cell volume: 2174.3 Cell parameters: 9.369; 9.369; 28.603; 90; 90; 120;

COD ID: 7013955

Formula: - C21 H57 Si6 Y -
Comments: Avent, Anthony G.; Caro, Catherine F.; Hitchcock, Peter B.; Lappert, Michael F.; Li, Zhengning; Wei, Xue-Hong Synthetic and structural experiments on yttrium, cerium and magnesium trimethylsilylmethyls and their reaction products with nitriles; with a note on two cerium beta-diketiminates. Dalton transactions (Cambridge, England : 2003) (issue 10) (2004) 1567-1577
Space group: P 3 1 c
Cell volume: 1969.65
Cell parameters: 16.2345; 16.2345; 8.6294; 90; 90; 120;

COD ID: 7013956

Formula: - C21 H57 Ce Si6 -
Comments: Avent, Anthony G.; Caro, Catherine F.; Hitchcock, Peter B.; Lappert, Michael F.; Li, Zhengning; Wei, Xue-Hong Synthetic and structural experiments on yttrium, cerium and magnesium trimethylsilylmethyls and their reaction products with nitriles; with a note on two cerium beta-diketiminates. Dalton transactions (Cambridge, England : 2003) (issue 10) (2004) 1567-1577
Space group: P 3 1 c
Cell volume: 1993.12
Cell parameters: 16.3636; 16.3636; 8.595; 90; 90; 120;

COD ID: 7013958

Formula: - C21 H57 Ce O3 Si6 -
Comments: Avent, Anthony G.; Caro, Catherine F.; Hitchcock, Peter B.; Lappert, Michael F.; Li, Zhengning; Wei, Xue-Hong Synthetic and structural experiments on yttrium, cerium and magnesium trimethylsilylmethyls and their reaction products with nitriles; with a note on two cerium beta-diketiminates. Dalton transactions (Cambridge, England : 2003) (issue 10) (2004) 1567-1577
Space group: P 3 1 c
Cell volume: 2118.96
Cell parameters: 15.9563; 15.9563; 9.6101; 90; 90; 120;

COD ID: 7015090

Formula: - C12 H47.88 Br1.96 Co28.18 K O69.65 -
Comments: Keene, Tony D.; Light, Mark E.; Hursthouse, Michael B.; Price, Daniel J. Structure and magnetism of new hybrid cobalt hydroxide materials built from decorated brucite layers. Dalton transactions (Cambridge, England : 2003) 40(12) (2011) 2983-2994
Space group: P 3 1 c
Cell volume: 3288.89
Cell parameters: 13.814; 13.814; 19.9012; 90; 90; 120;

COD ID: 7015092

Formula: - C12 H48.27 Br2.16 Co28.3 Na O69.86 -
Comments: Keene, Tony D.; Light, Mark E.; Hursthouse, Michael B.; Price, Daniel J. Structure and magnetism of new hybrid cobalt hydroxide materials built from decorated brucite layers. Dalton transactions (Cambridge, England : 2003) 40(12) (2011) 2983-2994
Space group: P 3 1 c
Cell volume: 3251.2
Cell parameters: 13.7854; 13.7854; 19.7548; 90; 90; 120;

COD ID: 7017770

Formula: - C102 H110 N26 O21 Zn4 -
Comments: Lincke, Jörg; Lässig, Daniel; Stein, Karolin; Moellmer, Jens; Kuttatheyil, Anusree Viswanath; Reichenbach, Christian; Moeller, Andreas; Staudt, Reiner; Kalies, Grit; Bertmer, Marko; Krautscheid, Harald A novel Zn(4)O-based triazolyl benzoate MOF: synthesis, crystal structure, adsorption properties and solid state 13C NMR investigations. Dalton transactions (Cambridge, England : 2003) 41(3) (2012) 817-824
Space group: P 3 1 c
Cell volume: 5649.4
Cell parameters: 18.9863; 18.9863; 18.0965; 90; 90; 120;

COD ID: 7017771

Formula: - C78 H54 N18 O13 Zn4 -
Comments: Lincke, Jörg; Lässig, Daniel; Stein, Karolin; Moellmer, Jens; Kuttatheyil, Anusree Viswanath; Reichenbach, Christian; Moeller, Andreas; Staudt, Reiner; Kalies, Grit; Bertmer, Marko; Krautscheid, Harald A novel Zn(4)O-based triazolyl benzoate MOF: synthesis, crystal structure, adsorption properties and solid state 13C NMR investigations. Dalton transactions (Cambridge, England : 2003) 41(3) (2012) 817-824
Space group: P 3 1 c
Cell volume: 5713.1
Cell parameters: 19.2401; 19.2401; 17.8208; 90; 90; 120;

COD ID: 7018899

Formula: - C104 H124 Cu4 Li2 O8 P6 -
Comments: Harford, Philip J.; Haywood, Joanna; Smith, Matthew R.; Bhawal, Benjamin N.; Raithby, Paul R.; Uchiyama, Masanobu; Wheatley, Andrew E. H. Expanding the tools available for direct ortho cupration ‒ targeting lithium phosphidocuprates Dalton Transactions 41(20) (2012) 6148
Space group: P 3 1 c
Cell volume: 5156.03
Cell parameters: 15.4214; 15.4214; 25.0344; 90; 90; 120;

COD ID: 7019601

Formula: - C78 H120 N23 O16 P S6 -
Comments: Dey, Sandeep Kumar; Das, Gopal Selective inclusion of PO(4)(3-) within persistent dimeric capsules of a tris(thiourea) receptor and evidence of cation/solvent sealed unimolecular capsules. Dalton transactions (Cambridge, England : 2003) 41(29) (2012) 8960-8972
Space group: P 3 1 c
Cell volume: 5102.1
Cell parameters: 19.957; 19.957; 14.7921; 90; 90; 120;

COD ID: 7025037
CIF file	Formula: - C15 H24 B N6 O - Comments: Zhang, Jian; Wu, Tao; Feng, Pingyun; Bu, Xianhui Hydrogen-bonded boron imidazolate frameworks. Dalton transactions (Cambridge, England : 2003) 39(7) (2010) 1702-1704 Space group: P 3 1 c Cell volume: 1902.6 Cell parameters: 10.828; 10.828; 18.738; 90; 90; 120;

COD ID: 7025514

Formula: - C15 H36 Ag Br N6 S3 -
Comments: Bowmaker, Graham A.; Pakawatchai, Chaveng; Saithong, Saowanit; Skelton, Brian W.; White, Allan H. Structural and spectroscopic studies of some adducts of silver(I) halides with thiourea and N-ethyl substituted thioureas. Dalton transactions (Cambridge, England : 2003) 39(18) (2010) 4391-4404
Space group: P 3 1 c
Cell volume: 1310.23
Cell parameters: 12.5665; 12.5665; 9.5805; 90; 90; 120;

COD ID: 7028390

Formula: - C17 H15 Ag F6 N4 O7 S2 -
Comments: Sniekers, Jeroen; Brooks, Neil R.; Schaltin, Stijn; Van Meervelt, Luc; Fransaer, Jan; Binnemans, Koen High current density electrodeposition of silver from silver-containing liquid metal salts with pyridine-N-oxide ligands. Dalton transactions (Cambridge, England : 2003) 43(4) (2014) 1589-1598
Space group: P 3 1 c
Cell volume: 7028.2
Cell parameters: 25.4018; 25.4018; 12.5772; 90; 90; 120;

COD ID: 7029088
CIF file	Formula: - C36 H60 F12 N6 Na2 O6 P2 - Comments: Perrin, Andrea; Myers, Dominic; Fucke, Katharina; Musa, Osama M.; Steed, Jonathan W. N-Alkyl pyrrolidone ether podands as versatile alkali metal ion chelants. Dalton transactions (Cambridge, England : 2003) 43(8) (2014) 3153-3161 Space group: P 3 1 c Cell volume: 6598.9 Cell parameters: 23.9245; 23.9245; 13.3123; 90; 90; 120;

COD ID: 7031165

Formula: - C27 H36 Cl2 N6 O8 Zn -
Comments: Park, Gyungse; Przyborowska, Ann M.; Ye, Neng; Tsoupas, Nicole M.; Bauer, Cary B.; Broker, Grant A.; Rogers, Robin D.; Brechbiel, Martin W.; Planalp, Roy P. Steric effects caused by N-alkylation of the tripodal chelator N,N′,N″-tris(2-pyridylmethyl)-cis,cis-1,3,5-triaminocyclohexane (tachpyr): structural and electronic properties of the Mn(ii), Co(ii), Ni(ii), Cu(ii) and Zn(ii) complexes Dalton Transactions (issue 3) (2003) 318
Space group: P 3 1 c
Cell volume: 1490.37
Cell parameters: 11.2593; 11.2593; 13.575; 90; 90; 120;

COD ID: 7031218

Formula: - C26 H78 Ag8 I16 N18 O6 Pb6 -
Comments: Shen, Yali; Lu, Jialin; Tang, Chunying; Fang, Wang; Jia, Dingxian; Zhang, Yong Syntheses and properties of 2-D and 3-D Pb-Ag heterometallic iodides decorated with ethylene polyamines at the Pb(ii) center. Dalton transactions (Cambridge, England : 2003) 43(24) (2014) 9116-9125
Space group: P 3 1 c
Cell volume: 4303
Cell parameters: 12.4185; 12.4185; 32.218; 90; 90; 120;

COD ID: 7032016

Formula: - C6 H15 S Sb -
Comments: Heimann, Stefan; Bläser, Dieter; Wölper, Christoph; Haack, Rebekka; Jansen, Georg; Schulz, Stephan The bonding situation in triethylchalcogenostiboranes - polarized single bonds vs. double bonds. Dalton transactions (Cambridge, England : 2003) 43(39) (2014) 14772-14777
Space group: P 3 1 c
Cell volume: 468.18
Cell parameters: 9.2365; 9.2365; 6.3367; 90; 90; 120;

COD ID: 7033134

Formula: - Ba2 Ca Na3 O12 P3 -
Comments: Kim, Minsung; Kobayashi, Makoto; Kato, Hideki; Yamane, Hisanori; Sato, Yasushi; Kakihana, Masato Crystal structures and luminescence properties of Eu²⁺-activated new NaBa0.5Ca0.5PO₄ and Na₃Ba₂Ca(PO₄)₃. Dalton transactions (Cambridge, England : 2003) 44(4) (2015) 1900-1904
Space group: P 3 1 c
Cell volume: 595.26
Cell parameters: 5.4515; 5.4515; 23.1283; 90; 90; 120;

COD ID: 7037132

Formula: - C18 H18 Cu F6 N12 P3 -
Comments: Tazelaar, Cornelis G. J.; Nicolas, Emmanuel; van Dijk, Tom; Broere, Daniël L J; Cardol, Mitchel; Lutz, Martin; Gudat, Dietrich; Slootweg, J. Chris; Lammertsma, Koop Tris(pyrazolyl)phosphines with copper(i): from monomers to polymers. Dalton transactions (Cambridge, England : 2003) 45(5) (2016) 2237-2249
Space group: P 3 1 c
Cell volume: 5955.3
Cell parameters: 19.5288; 19.5288; 18.0311; 90; 90; 120;

COD ID: 7037133

Formula: - C15 H21 Cl6 Cu F6 N6 P2 -
Comments: Tazelaar, Cornelis G. J.; Nicolas, Emmanuel; van Dijk, Tom; Broere, Daniël L J; Cardol, Mitchel; Lutz, Martin; Gudat, Dietrich; Slootweg, J. Chris; Lammertsma, Koop Tris(pyrazolyl)phosphines with copper(i): from monomers to polymers. Dalton transactions (Cambridge, England : 2003) 45(5) (2016) 2237-2249
Space group: P 3 1 c
Cell volume: 4145
Cell parameters: 21.2337; 21.2337; 10.6155; 90; 90; 120;

COD ID: 7037135

Formula: - C15 H21 Cl6 Cu F6 N6 P2 -
Comments: Tazelaar, Cornelis G. J.; Nicolas, Emmanuel; van Dijk, Tom; Broere, Daniël L J; Cardol, Mitchel; Lutz, Martin; Gudat, Dietrich; Slootweg, J. Chris; Lammertsma, Koop Tris(pyrazolyl)phosphines with copper(i): from monomers to polymers. Dalton transactions (Cambridge, England : 2003) 45(5) (2016) 2237-2249
Space group: P 3 1 c
Cell volume: 4147.4
Cell parameters: 21.2193; 21.2193; 10.6362; 90; 90; 120;

COD ID: 7037964
CIF file	Formula: - C28 H39 Cl2 Ir N2 - Comments: Sasayama, A. F.; Moore, C. E.; Kubiak, C. P. Electronic effects on the catalytic disproportionation of formic acid to methanol by [CpIr(III)(R-bpy)Cl]Cl complexes. Dalton transactions (Cambridge, England : 2003) 45(6) (2016) 2436-2439 Space group: P 3 1 c Cell volume: 5205.2 Cell parameters*: 16.689; 16.689; 21.5798; 90; 90; 120;

COD ID: 7039981

Formula: - C24 H15 Bi Mo3 O9 -
Comments: Fleischmann, Martin; Jones, James S.; Balázs, Gábor; Gabbaï, François P; Scheer, Manfred Supramolecular adducts based on weak interactions between the trimeric Lewis acid complex (perfluoro-ortho-phenylene)mercury and polypnictogen complexes. Dalton transactions (Cambridge, England : 2003) 45(35) (2016) 13742-13749
Space group: P 3 1 c
Cell volume: 1437.01
Cell parameters: 14.8747; 14.8747; 7.4995; 90; 90; 120;

COD ID: 7040609

Formula: - C153.9 H271.8 Cr6 Dy14 N7.5 O147 S4.95 -
Comments: Schmitz, Sebastian; van Leusen, Jan; Izarova, Natalya V.; Lan, Yanhua; Wernsdorfer, Wolfgang; Kögerler, Paul; Monakhov, Kirill Yu Supramolecular 3d-4f single-molecule magnet architectures. Dalton transactions (Cambridge, England : 2003) 45(41) (2016) 16148-16152
Space group: P 3 1 c
Cell volume: 15904.7
Cell parameters: 23.9817; 23.9817; 31.9326; 90; 90; 120;

COD ID: 7040610

Formula: - C156 H302.5 Cr6 N7.5 O146 S4.5 Tb14 -
Comments: Schmitz, Sebastian; van Leusen, Jan; Izarova, Natalya V.; Lan, Yanhua; Wernsdorfer, Wolfgang; Kögerler, Paul; Monakhov, Kirill Yu Supramolecular 3d-4f single-molecule magnet architectures. Dalton transactions (Cambridge, England : 2003) 45(41) (2016) 16148-16152
Space group: P 3 1 c
Cell volume: 15988.5
Cell parameters: 24.0037; 24.0037; 32.042; 90; 90; 120;

COD ID: 7040611

Formula: - C147 H283.5 Cr6 N7.5 O145.5 Tb14 -
Comments: Schmitz, Sebastian; van Leusen, Jan; Izarova, Natalya V.; Lan, Yanhua; Wernsdorfer, Wolfgang; Kögerler, Paul; Monakhov, Kirill Yu Supramolecular 3d-4f single-molecule magnet architectures. Dalton transactions (Cambridge, England : 2003) 45(41) (2016) 16148-16152
Space group: P 3 1 c
Cell volume: 15618.1
Cell parameters: 23.7804; 23.7804; 31.8903; 90; 90; 120;

COD ID: 7041638
CIF file	Formula: - C20.5 H18 F I3 Si - Comments: Tomaschautzky, Janek; Neumann, Beate; Stammler, Hans-Georg; Mix, Andreas; Mitzel, Norbert W. Tridentate Lewis-acids based on triphenylsilane. Dalton transactions (Cambridge, England : 2003) 46(5) (2017) 1645-1659 Space group: P 3 1 c Cell volume: 1057.85 Cell parameters: 14.5289; 14.5289; 5.78666; 90; 90; 120;

COD ID: 7045006

Formula: - C21 H57 Er0.05 Si6 Y0.95 -
Comments: Zhang, Haitao; Nakanishi, Ryo; Katoh, Keiichi; Breedlove, Brian K.; Kitagawa, Yasutaka; Yamashita, Masahiro Low coordinated mononuclear erbium(iii) single-molecule magnets with C3v symmetry: a method for altering single-molecule magnet properties by incorporating hard and soft donors. Dalton transactions (Cambridge, England : 2003) 47(2) (2018) 302-305
Space group: P 3 1 c
Cell volume: 1993.47
Cell parameters: 16.3386; 16.3386; 8.6228; 90; 90; 120;

COD ID: 7045007

Formula: - C21 H57 Er Si6 -
Comments: Zhang, Haitao; Nakanishi, Ryo; Katoh, Keiichi; Breedlove, Brian K.; Kitagawa, Yasutaka; Yamashita, Masahiro Low coordinated mononuclear erbium(iii) single-molecule magnets with C3v symmetry: a method for altering single-molecule magnet properties by incorporating hard and soft donors. Dalton transactions (Cambridge, England : 2003) 47(2) (2018) 302-305
Space group: P 3 1 c
Cell volume: 1970.96
Cell parameters: 16.2788; 16.2788; 8.5882; 90; 90; 120;

COD ID: 7046778

Formula: - C42 H61 N4 Nd O8 -
Comments: Molloy, Jennifer K.; Philouze, Christian; Fedele, Lionel; Imbert, Daniel; Jarjayes, Olivier; Thomas, Fabrice Seven-coordinate lanthanide complexes with a tripodal redox active ligand: structural, electrochemical and spectroscopic investigations. Dalton transactions (Cambridge, England : 2003) 47(31) (2018) 10742-10751
Space group: P 3 1 c
Cell volume: 2254.7
Cell parameters: 15.881; 15.881; 10.323; 90; 90; 120;

COD ID: 7046779

Formula: - C42 H61 Eu N4 O8 -
Comments: Molloy, Jennifer K.; Philouze, Christian; Fedele, Lionel; Imbert, Daniel; Jarjayes, Olivier; Thomas, Fabrice Seven-coordinate lanthanide complexes with a tripodal redox active ligand: structural, electrochemical and spectroscopic investigations. Dalton transactions (Cambridge, England : 2003) 47(31) (2018) 10742-10751
Space group: P 3 1 c
Cell volume: 2244.9
Cell parameters: 15.815; 15.815; 10.364; 90; 90; 120;

COD ID: 7046780

Formula: - C42 H61 N4 O8 Yb -
Comments: Molloy, Jennifer K.; Philouze, Christian; Fedele, Lionel; Imbert, Daniel; Jarjayes, Olivier; Thomas, Fabrice Seven-coordinate lanthanide complexes with a tripodal redox active ligand: structural, electrochemical and spectroscopic investigations. Dalton transactions (Cambridge, England : 2003) 47(31) (2018) 10742-10751
Space group: P 3 1 c
Cell volume: 2236.8
Cell parameters: 15.723; 15.723; 10.448; 90; 90; 120;

COD ID: 7046781

Formula: - C42 H61 Er N4 O8 -
Comments: Molloy, Jennifer K.; Philouze, Christian; Fedele, Lionel; Imbert, Daniel; Jarjayes, Olivier; Thomas, Fabrice Seven-coordinate lanthanide complexes with a tripodal redox active ligand: structural, electrochemical and spectroscopic investigations. Dalton transactions (Cambridge, England : 2003) 47(31) (2018) 10742-10751
Space group: P 3 1 c
Cell volume: 2232
Cell parameters: 15.718; 15.718; 10.432; 90; 90; 120;

COD ID: 7046782

Formula: - C42 H61 Lu N4 O8 -
Comments: Molloy, Jennifer K.; Philouze, Christian; Fedele, Lionel; Imbert, Daniel; Jarjayes, Olivier; Thomas, Fabrice Seven-coordinate lanthanide complexes with a tripodal redox active ligand: structural, electrochemical and spectroscopic investigations. Dalton transactions (Cambridge, England : 2003) 47(31) (2018) 10742-10751
Space group: P 3 1 c
Cell volume: 2241.9
Cell parameters: 15.719; 15.719; 10.477; 90; 90; 120;

COD ID: 7046783

Formula: - C42 H61 N4 O8 Tb -
Comments: Molloy, Jennifer K.; Philouze, Christian; Fedele, Lionel; Imbert, Daniel; Jarjayes, Olivier; Thomas, Fabrice Seven-coordinate lanthanide complexes with a tripodal redox active ligand: structural, electrochemical and spectroscopic investigations. Dalton transactions (Cambridge, England : 2003) 47(31) (2018) 10742-10751
Space group: P 3 1 c
Cell volume: 2237.2
Cell parameters: 15.772; 15.772; 10.385; 90; 90; 120;

COD ID: 7055481

Formula: - Co2 K7 O112 U24 -
Comments: Zhang, Yingjie; Čejka, Jiří; Lumpkin, Gregory R.; Tran, Toan Trong; Aharonovich, Igor; Karatchevtseva, Inna; Price, Jason R.; Scales, Nicholas; Lu, Kim Hydrothermal synthesis, structures and properties of two uranyl oxide hydroxyl hydrate phases with Co(ii) or Ni(ii) ions New J. Chem. 40(6) (2016) 5357
Space group: P 3 1 c
Cell volume: 2509.2
Cell parameters: 14.054; 14.054; 14.669; 90; 90; 120;

COD ID: 7055482

Formula: - K7 Ni2 O112 U24 -
Comments: Zhang, Yingjie; Čejka, Jiří; Lumpkin, Gregory R.; Tran, Toan Trong; Aharonovich, Igor; Karatchevtseva, Inna; Price, Jason R.; Scales, Nicholas; Lu, Kim Hydrothermal synthesis, structures and properties of two uranyl oxide hydroxyl hydrate phases with Co(ii) or Ni(ii) ions New J. Chem. 40(6) (2016) 5357
Space group: P 3 1 c
Cell volume: 2500.5
Cell parameters: 14.042; 14.042; 14.643; 90; 90; 120;

COD ID: 7062078

Formula: - C39 H37 Br4 Cl3 Mn P2 -
Comments: Wu, Yu-Li; Hou, Guo-Liang; Cui, Hai-Xia; Chen, Lei; Zhou, Hui-Di; Chen, Jian-Min Development and mechanism of a fluorescent probe for a Mn(ii) ionic complex capable of recognizing chloroform vapor molecules New Journal of Chemistry 46(47) (2022) 22509-22512
Space group: P 3 1 c
Cell volume: 4266
Cell parameters: 10.852; 10.852; 41.832; 90; 90; 120;

COD ID: 7062980

Formula: - C168 H96 Cd6 O28 S -
Comments: Zhang, Jinfang; Zhao, Shunchang; Tao, Xingyu; Chen, Qinghan; Yin, Dejing; Zhang, Chi An AIE-ligand-based coordination polymer with a new wheel-shaped Cd6 cluster, a unique bamboo-like architecture and highly efficient dual-response sensing properties New Journal of Chemistry 48(8) (2024) 3656-3664
Space group: P 3 1 c
Cell volume: 8831.6
Cell parameters: 19.7106; 19.7106; 26.2488; 90; 90; 120;

COD ID: 7102365
CIF file	Formula: - C48 H33 Fe O12 - Comments: Kaizer, József; Baráth, Gábor; Pap, József; Speier, Gábor; Giorgi, Michel; Réglier, Marius Manganese and iron flavonolates as flavonol 2,4-dioxygenase mimics. Chemical communications (Cambridge, England) (issue 48) (2007) 5235-5237 Space group: P 3 1 c Cell volume: 4154.2 Cell parameters: 15.488; 15.488; 19.997; 90; 90; 120;

COD ID: 7107363

Formula: - C39 H27 Dy4 N15 O21 -
Comments: Ian A. Gass; Boujemaa Moubaraki; Stuart K. Langley; Stuart R. Batten; Keith S. Murray A p-p 3D network of tetranuclear μ2 /μ 3-carbonato Dy(III) bis-pyrazolylpyridine clusters showing single molecule magnetism features. Chem.Commun. 48 (2012) 2089
Space group: P 3 1 c
Cell volume: 4550.34
Cell parameters: 21.3354; 21.3354; 11.5428; 90; 90; 120;

COD ID: 7107554

Formula: - C218 H276 Ag6 F18 N24 O18 P12 S2 -
Comments: Nicola Giri; William Clegg; Ross W. Harrington; Peter N. Horton; Michael B. Hursthouse; Stuart L. James Selective formation of a polar incomplete coordination cage induced by remote ligand substituents Chem.Commun. 48 (2012) 4061
Space group: P 3 1 c
Cell volume: 32410
Cell parameters: 26.8708; 26.8708; 51.831; 90; 90; 120;

COD ID: 7109705
CIF file	Formula: - C41.16 H29.16 Cl9.49 N6 O4 Pd2 - Comments: Qi-Qiang Wang; Victor W. Day; Kristin Bowman-James Hexagonal molecular 'palladawheel' Chem.Commun. 49 (2013) 8042 Space group: P 3 1 c Cell volume: 7138.24 Cell parameters: 16.5286; 16.5286; 30.1709; 90; 90; 120;

COD ID: 7112792

Formula: - C33 H30 Br3 N3 O4.5 -
Comments: Rajput, Lalit; Chernyshev, Vladimir V.; Biradha, Kumar Assembling triple helical amide-to-amide hydrogen bonded columns of tris(4-halophenyl)benzene-1,3,5-tricarboxamides into porous materials via halogen...halogen interactions. Chemical communications (Cambridge, England) 46(35) (2010) 6530-6532
Space group: P 3 1 c
Cell volume: 3076.9
Cell parameters: 21.9892; 21.9892; 7.3478; 90; 90; 120;

COD ID: 7112793

Formula: - C33 H30 Cl3 N3 O4.5 -
Comments: Rajput, Lalit; Chernyshev, Vladimir V.; Biradha, Kumar Assembling triple helical amide-to-amide hydrogen bonded columns of tris(4-halophenyl)benzene-1,3,5-tricarboxamides into porous materials via halogen...halogen interactions. Chemical communications (Cambridge, England) 46(35) (2010) 6530-6532
Space group: P 3 1 c
Cell volume: 2956.9
Cell parameters: 21.625; 21.625; 7.3012; 90; 90; 120;

COD ID: 7113801

Formula: - C64 H73 N6 O3 Sc -
Comments: Lawrence, Sally C.; Ward, Benjamin D.; Dubberley, Stuart R.; Kozak, Christopher M.; Mountford, Philip Highly efficient ethylene polymerisation by scandium alkyls supported by neutral fac-?3 coordinated N3 donor ligandsElectronic supplementary information (ESI) available: experimental details, characterising data, crystallographic data for 5 and GPC data. See http://www.rsc.org/suppdata/cc/b3/b310867h/ Chemical Communications (issue 23) (2003) 2880
Space group: P 3 1 c
Cell volume: 2904.99
Cell parameters: 14.7505; 14.7505; 15.417; 90; 90; 120;

COD ID: 7114654
CIF file	Formula: - C21 H24 B2 F8 Fe N12 O3 - Comments: Jonathan J. Loughrey; Tim P. Comyn; David C. Apperley; Marc A. Little; Malcolm A. Halcrow Complex thermal expansion properties in a molecular honeycomb lattice Chem.Commun. 50 (2014) 7601 Space group: P 3 1 c Cell volume: 1520.74 Cell parameters: 12.6729; 12.6729; 10.9338; 90; 90; 120;

COD ID: 7114655
CIF file	Formula: - C21 H24 B2 F8 Fe N12 O3 - Comments: Jonathan J. Loughrey; Tim P. Comyn; David C. Apperley; Marc A. Little; Malcolm A. Halcrow Complex thermal expansion properties in a molecular honeycomb lattice Chem.Commun. 50 (2014) 7601 Space group: P 3 1 c Cell volume: 1531.7 Cell parameters: 12.6653; 12.6653; 11.0258; 90; 90; 120;

COD ID: 7114656
CIF file	Formula: - C21 H24 B2 F8 Fe N12 O3 - Comments: Jonathan J. Loughrey; Tim P. Comyn; David C. Apperley; Marc A. Little; Malcolm A. Halcrow Complex thermal expansion properties in a molecular honeycomb lattice Chem.Commun. 50 (2014) 7601 Space group: P 3 1 c Cell volume: 1521.49 Cell parameters: 12.6778; 12.6778; 10.9308; 90; 90; 120;

COD ID: 7114657
CIF file	Formula: - C21 H24 B2 F8 Fe N12 O3 - Comments: Jonathan J. Loughrey; Tim P. Comyn; David C. Apperley; Marc A. Little; Malcolm A. Halcrow Complex thermal expansion properties in a molecular honeycomb lattice Chem.Commun. 50 (2014) 7601 Space group: P 3 1 c Cell volume: 1517.9 Cell parameters: 12.66; 12.66; 10.9359; 90; 90; 120;

COD ID: 7114783

Formula: - C28.67 H18 Cl0.67 F6 Ir0.67 N2 O2 -
Comments: Grushin, Vladimir V.; Herron, Norman; LeCloux, Daniel D.; Marshall, William J.; Petrov, Viacheslav A.; Wang, Ying New, efficient electroluminescent materials based on organometallic Ir complexes Chemical Communications (issue 16) (2001) 1494
Space group: P 3 1 c
Cell volume: 4010.1
Cell parameters: 14.692; 14.692; 21.452; 90; 90; 120;

COD ID: 7115786
CIF file	Formula: - C28 H20 N4 Ni2 O2 S8 Zn - Comments: Thomas B. Faust; Pavel M. Usov; Deanna M. D'Alessandro; Cameron J. Kepert Highly unusual interpenetration isomers of electroactive nickel bis(dithiolene) coordination frameworks Chem.Commun. 50 (2014) 12772 Space group: P 3 1 c Cell volume: 15888 Cell parameters: 27.525; 27.525; 24.215; 90; 90; 120;

COD ID: 7119725

Formula: - C38 H47 N9 O3 -
Comments: Yan, Wenqing; Yu, Xiaopeng; Yan, Tao; Wu, Doufeng; Ning, Erlong; Qi, Yi; Han, Ying-Feng; Li, Qiaowei A triptycene-based porous hydrogen-bonded organic framework for guest incorporation with tailored fitting. Chemical communications (Cambridge, England) 53(26) (2017) 3677-3680
Space group: P 3 1 c
Cell volume: 2855.17
Cell parameters: 18.5004; 18.5004; 9.6325; 90; 90; 120;

COD ID: 7119845

Formula: - C96 H120 Cl Cu16 N12 O14 S25 -
Comments: Maji, Ram Chandra; Das, Partha Pratim; Bhandari, Anirban; Mishra, Saikat; Maji, Milan; Ghiassi, Kamran B.; Olmstead, Marilyn M.; Patra, Apurba K. Mixed valence copper-sulfur clusters of highest nuclearity: a Cu8 wheel and a Cu16 nanoball. Chemical communications (Cambridge, England) 53(23) (2017) 3334-3337
Space group: P 3 1 c
Cell volume: 8498.3
Cell parameters: 18.1253; 18.1253; 29.8697; 90; 90; 120;

COD ID: 7122411

Formula: - C54.5 H50 Cl1.5 Cu3 N12.5 O10 -
Comments: Kintzel, Benjamin; Böhme, Michael; Liu, Junjie; Burkhardt, Anja; Mrozek, Jakub; Buchholz, Axel; Ardavan, Arzhang; Plass, Winfried Molecular electronic spin qubits from a spin-frustrated trinuclear copper complex. Chemical communications (Cambridge, England) 54(92) (2018) 12934-12937
Space group: P 3 1 c
Cell volume: 5707.4
Cell parameters: 15.064; 15.064; 29.042; 90; 90; 120;

COD ID: 7128214
CIF file	Formula: - C32.5 H66 Cl7 Cr3 O6 - Comments: Kurogi, Takashi; Irifune, Keiichi; Enoki, Takahiro; Takai, Kazuhiko A trinuclear chromium(iii) chlorocarbyne. Chemical communications (Cambridge, England) 57(42) (2021) 5199-5202 Space group: P 3 1 c Cell volume: 2016.5 Cell parameters: 12.435; 12.435; 15.058; 90; 90; 120;

COD ID: 7132856
CIF file	Formula: - C27 H50 Mn3 N6 O53 P W9 - Comments: Liu, Fangcheng; Han, Shicheng; Dong, Liwei; Fang, Xikui Functionalized polyoxometalates enable fast ion transport in solid-state batteries at room temperature. Chemical communications (Cambridge, England) 60(31) (2024) 4198-4201 Space group: P 3 1 c Cell volume: 9168.8 Cell parameters: 18.9481; 18.9481; 29.4882; 90; 90; 120;

COD ID: 7158130
CIF file	Formula: - C17 H17 Cl2 N O - Comments: Wang, Fang; Liu, Xiaoli; Wang, Lei Visible-light-induced C(sp<sup>3</sup>)-H functionalizations of piperidines to 3,3-dichloro-2-hydroxy-piperidines with N-chlorosuccinimide. Organic & biomolecular chemistry 19(27) (2021) 6141-6146 Space group: P 3 1 c Cell volume: 2326.1 Cell parameters: 17.8125; 17.8125; 8.4655; 90; 90; 120;

COD ID: 7203337

Formula: - C66 H132 Fe7 N3 O33 -
Comments: Jones, Leigh F.; Jensen, Paul; Moubaraki, Boujemaa; Berry, Kevin J.; Boas, John F.; Pilbrow, John R.; Murray, Keith S. Heptanuclear iron(iii) triethanolamine clusters exhibiting ?millennium dome?-like topologies and an octanuclear analogue with ground spin states of S = 5/2 and 0, respectively Journal of Materials Chemistry 16(26) (2006) 2690
Space group: P 3 1 c
Cell volume: 4560.19
Cell parameters: 15.7648; 15.7648; 21.1873; 90; 90; 120;

COD ID: 7203338

Formula: - C63 H126 Fe7 N3 O33 -
Comments: Jones, Leigh F.; Jensen, Paul; Moubaraki, Boujemaa; Berry, Kevin J.; Boas, John F.; Pilbrow, John R.; Murray, Keith S. Heptanuclear iron(iii) triethanolamine clusters exhibiting ?millennium dome?-like topologies and an octanuclear analogue with ground spin states of S = 5/2 and 0, respectively Journal of Materials Chemistry 16(26) (2006) 2690
Space group: P 3 1 c
Cell volume: 4393.7
Cell parameters: 15.5829; 15.5829; 20.893; 90; 90; 120;

COD ID: 7204876

Formula: - C42 H42 Fe N14 O8 -
Comments: Yang, Xiao-Juan; Wu, Biao; Janiak, Christoph Self host?guest network through molecular paneling of para-nitrophenolate: hydrogen-bonded assembly of three tris(5,5?-diamino-2,2-bipyridine)iron complexes in the crystallographic asymmetric unit CrystEngComm 6(26) (2004) 126
Space group: P 3 1 c
Cell volume: 6168.8
Cell parameters: 19.3682; 19.3682; 18.9884; 90; 90; 120;

COD ID: 7205916

Formula: - Al2 N18.939 O2.061 Si9 Y6.313 -
Comments: Park, Woon Bae; Singh, Satendra Pal; Pyo, Myoungho; Sohn, Kee-Sun Y6+x/3Si11−yAlyN20+x−yO1−x+y:Re3+ (Re = Ce3+, Tb3+, Sm3+) phosphors identified by solid-state combinatorial chemistry Journal of Materials Chemistry 21(15) (2011) 5780
Space group: P 3 1 c
Cell volume: 896.177
Cell parameters: 9.84196; 9.84196; 10.68317; 90; 90; 120;

COD ID: 7207957

Formula: - C16 H16.33 N5.83 O5.17 Tb0.5 -
Comments: Li, Kang; Liu, Yu; Yan, Cheng; Fu, Lei; Wei, Shi-Chao; Wang, Hai-Ping; Pan, Mei; Su, Cheng-Yong Cocrystallization of coordinative and inorganic lanthanide centers showing dual emission via linked or unlinked antenna CrystEngComm 14(11) (2012) 3868
Space group: P 3 1 c
Cell volume: 2781.87
Cell parameters: 19.5224; 19.5224; 8.4283; 90; 90; 120;

COD ID: 7207960

Formula: - C16 H16.33 Eu0.5 N5.83 O5.17 -
Comments: Li, Kang; Liu, Yu; Yan, Cheng; Fu, Lei; Wei, Shi-Chao; Wang, Hai-Ping; Pan, Mei; Su, Cheng-Yong Cocrystallization of coordinative and inorganic lanthanide centers showing dual emission via linked or unlinked antenna CrystEngComm 14(11) (2012) 3868
Space group: P 3 1 c
Cell volume: 2809.65
Cell parameters: 19.5543; 19.5543; 8.4847; 90; 90; 120;

COD ID: 7213110
CIF file	Formula: - C25 H48 Cl N3 O9 - Comments: Lovell, Scott; Marquardt, Brian J.; Kahr, Bart Crystal violet’s shoulder Journal of the Chemical Society, Perkin Transactions 2 (issue 11) (1999) 2241 Space group: P 3 1 c Cell volume: 1598.14 Cell parameters: 15.7087; 15.7087; 7.4783; 90; 90; 120;

COD ID: 7215283

Formula: - C2 H5 Cu I N S -
Comments: Troyano, J.; Perles, J.; Amo-Ochoa, P.; Martínez, J. I.; Zamora, F.; Delgado, S. Reversible recrystallization process of copper and silver thioacetamide‒halide coordination polymers and their basic building blocks CrystEngComm 16(35) (2014) 8224
Space group: P 3 1 c
Cell volume: 981.15
Cell parameters: 11.7896; 11.7896; 8.1509; 90; 90; 120;

COD ID: 7221741
CIF file	Formula: - C51 H43 Co7 O43.5 - Comments: Zhao, Jun; Liu, Bo; Wu, Ya-Pan; Bai, Liang; Zhang, Jian; Li, Dong-Sheng [Co(H2O)6]2+and H3O+encapsulated in a unique 3D anionic Co(ii) framework with hydrophilic hexagonal and circular channels CrystEngComm 17(37) (2015) 7034 Space group: P 3 1 c Cell volume: 3961.3 Cell parameters: 16.2712; 16.2712; 17.2772; 90; 90; 120;

COD ID: 7221890
CIF file	Formula: - C21 H12 N3 O7 P - Comments: Harvey, Benjamin Grant; Chafin, Andrew; Garrison, Michael; Cambrea, Lee; Groshens, Thomas J. Synthesis, Characterization, and Cure Chemistry of High Performance Phosphate Cyanate Ester Resins RSC Adv. (2015) Space group: P 3 1 c Cell volume: 1039.16 Cell parameters: 12.5995; 12.5995; 7.5587; 90; 90; 120;

COD ID: 7222169
CIF file	Formula: - C33 H72 Br7 N3 Zn2 - Comments: Easton, Max Eric; Turner, Peter; Masters, Anthony Frederick; Maschmeyer, Thomas Zinc bromide in aqueous solutions of ionic liquid bromide salts: the interplay between complexation and electrochemistry RSC Adv. (2015) Space group: P 3 1 c Cell volume: 2342.17 Cell parameters: 14.7234; 14.7234; 12.4759; 90; 90; 120;

COD ID: 7222994
CIF file	Formula: - Ca Li O4 P - Comments: Lightfoot, P.; Pienkowski, M.C.; Bruce, P.G.; Abrahams, I. Synthesis and structure of LiCaPO4 by combined x-ray and neutron powder diffraction Journal of Materials Chemistry 1 (1991) 1061-1063 Space group: P 3 1 c Cell volume: 488.671 Cell parameters: 7.5247; 7.5247; 9.9657; 90; 90; 120;

COD ID: 7235016
CIF file	Formula: - B10 Ba3 H5 Li O21 - Comments: Chao Wu; Junling Song; Longhua Li; Mark G. Humphrey; Chi Zhang Alkali metal-alkaline earth metal borate crystal LiBa3(OH)(B9O16)[B(OH)4] as a new deep-UV nonlinear optical material Journal of Materials Chemistry C 4 (2016) 8189-8196 Space group: P 3 1 c Cell volume: 784.77 Cell parameters: 10.1984; 10.1984; 8.7126; 90; 90; 120;

COD ID: 7245749
CIF file	Formula: - C60 H28 O33 Zn6 - Comments: Duan, Hai-Yu; Li, Xiu-Yuan; Zhang, Chen-Xu; He, Chaozheng A novel trigonal bipyramidal cage-based Zn(ii)-MOF featuring two types of trinuclear clusters with high gas sorption properties CrystEngComm (2022) Space group: P 3 1 c Cell volume: 5790.4 Cell parameters: 16.5095; 16.5095; 24.5306; 90; 90; 120;

COD ID: 7246996

Formula: - Cs3 I8 O24 Ta -
Comments: Belokoneva, Elena L.; Reutova, Olga V.; Dimitrova, Olga V.; Volkov, Anatoly S.; Stefanovich, Sergey Yu.; Maltsev, Victor V.; Vigasina, Marina F. New layered nonlinear optical iodate Cs3Ta(IO3)8: topology-symmetry analysis and structure prediction CrystEngComm 25(30) (2023) 4364-4369
Space group: P 3 1 c
Cell volume: 1323.67
Cell parameters: 8.07743; 8.07743; 23.4262; 90; 90; 120;

COD ID: 7248201

Formula: - C24.5 H67 Si7 Yb -
Comments: Ashuiev, Anton; Allouche, Florian; Islam, Md Ashraful; Carvalho, José P; Sanders, Kevin J.; Conley, Matthew P.; Klose, Daniel; Lapadula, Giuseppe; Wörle, Michael; Baabe, Dirk; Walter, Marc D.; Pell, Andrew J.; Copéret, Christophe; Jeschke, Gunnar; Pintacuda, Guido; Andersen, Richard A. Geometry and electronic structure of Yb(III)[CH(SiMe3)2]3 from EPR and solid-state NMR augmented by computations. Physical chemistry chemical physics : PCCP 26(11) (2024) 8734-8747
Space group: P 3 1 c
Cell volume: 1942.8
Cell parameters: 16.18; 16.18; 8.5692; 90; 90; 120;

COD ID: 7704445

Formula: - C51 H78.5 F10 N5 O3.75 -
Comments: Picci, Giacomo; Bazzicalupi, Carla; Coles, Simon J.; Gratteri, Paola; Isaia, Francesco; Lippolis, Vito; Montis, Riccardo; Murgia, Sergio; Nocentini, Alessio; Orton, James B.; Caltagirone, Claudia Halogenated isophthalamides and dipicolineamides: the role of the halogen substituents in the anion binding properties. Dalton transactions (Cambridge, England : 2003) 49(27) (2020) 9231-9238
Space group: P 3 1 c
Cell volume: 24031.4
Cell parameters: 40.29774; 40.29774; 17.08786; 90; 90; 120;

COD ID: 7713939

Formula: - C63 H69 B Cu F4 P3 S3 Si3 -
Comments: Sahoo, Amiya Kumar; Sahoo, Ashish Kumar; Das, Bhagyashree Ms; Panda, Subhra Jyoti; Purohit, Chandra Shekhar; Doddi, Adinarayana New Cationic Coinage Metal Complexes Featuring Silyl Group Functionalized Phosphine; Syntheses, Structures and Catalytic Studies in Alkyne-Azide Cycloaddition Reactions Dalton Transactions (2023)
Space group: P 3 1 c
Cell volume: 3391.24
Cell parameters: 15.6433; 15.6433; 16.0019; 90; 90; 120;

COD ID: 8101046
CIF file	Formula: - C12 H36 Bi2 I9 N3 - Comments: Feldmann, Claus Crystal structure of tris(tetramethylammonium) dibismuth nonaiodide, [N(CH~3~)~4~]~3~Bi~2~I~9~ Zeitschrift für Kristallographie - New Crystal Structures 216(3) (2001) 465-466 Space group: P 3 1 c Cell volume: 1991 Cell parameters: 9.908; 9.908; 23.42; 90; 90; 120;

COD ID: 8101307
CIF file	Formula: - Ba3 N4 W - Comments: Höhn, Peter; Kniep, Rüdiger Crystal structure of the high temperature phase of tribarium [tetranitridotungstate(VI)], HT-Ba~3~[WN~4~] Zeitschrift für Kristallographie - New Crystal Structures 215(3) (2000) 329-330 Space group: P 3 1 c Cell volume: 3081.5 Cell parameters: 18.473; 18.473; 10.427; 90; 90; 120;

COD ID: 8101309
CIF file	Formula: - Ba3 Mo N4 - Comments: Höhn, Peter; Kniep, Rüdiger Crystal structure of the high temperature phase of tribarium [tetranitridomolybdate(VI)], HT-Ba~3~[MoN~4~] Zeitschrift für Kristallographie - New Crystal Structures 215(3) (2000) 327-328 Space group: P 3 1 c Cell volume: 3063.2 Cell parameters: 18.441; 18.441; 10.401; 90; 90; 120;

COD ID: 8103065
CIF file	Formula: - Ca7 F3 K O12 Si3 - Comments: Krüger, Hannes Ca5.45Li3.55[SiO4]3O0.45F1.55 and Ca7K[SiO4]3F3: single-crystal synthesis and structures of two trigonal oxyfluorides Zeitschrift für Kristallographie - Crystalline Materials 225(10) (2010) 418-424 Space group: P 3 1 c Cell volume: 673.43 Cell parameters: 10.8161; 10.8161; 6.6469; 90; 90; 120;

COD ID: 8103958
CIF file	Formula: - Al2 Ca H8 O31 Pb3 Si10 - Comments: Hesse, K.F.; Liebau, F.; Eulert, H.H. Wickenburgite, a double-layer silicate Pb3 Al[6](Ca[6] Al[4] Si10[4] O27 (H2 O)3) * (H2 O): crystal chemistry and thermal behaviour Zeitschrift fuer Kristallographie (149,1979-) 218 (2003) 542-552 Space group: P 3 1 c Cell volume: 1279.7 Cell parameters: 8.555; 8.555; 20.19; 90; 90; 120;

COD ID: 8104096
CIF file	Formula: - H2 Hg8 O17 Se4 - Comments: Weil, M. The crystal structures of Hg7 Se3 O13 H2 and Hg8 Se4 O17 H2 - two mixed-valent mercury oxoselenium coumpound with a multifarious crystal chemistry Zeitschrift fuer Kristallographie (149,1979-) 219 (2004) 621-629 Space group: P 3 1 c Cell volume: 933.067 Cell parameters: 5.8908; 5.8908; 31.048; 90; 90; 120;

COD ID: 8104596

Formula: - C6 H18 Cl N3 O7 S -
Comments: Velcheva, Vyara; Hegetschweiler, Kaspar; Gencheva, Galina Crystal structure of all-cis-2,4,6-trihydroxycyclohexane- 1,3,5-triaminium chloride sulfate, C6H18ClN3O7S Zeitschrift für Kristallographie - New Crystal Structures 236(6) (2021) 1319-1321
Space group: P 3 1 c
Cell volume: 587.76
Cell parameters: 8.399; 8.399; 9.6208; 90; 90; 120;

COD ID: 9001547
CIF file	Formula: - Al Cl Cu6 H15 O19 S - Comments: Hawthorne, F. C.; Kimata, M.; Eby, R. K. The crystal structure of spangolite, a complex copper sulfate sheet mineral American Mineralogist 78 (1993) 649-652 Space group: P 3 1 c Cell volume: 846.901 Cell parameters: 8.254; 8.254; 14.354; 90; 90; 120;

COD ID: 9001818
CIF file	Formula: - Al K O4 Si - Comments: Cellai, D.; Bonazzi, P.; Carpenter, M. A. Natural kalsilite, KAlSiO4, with P31c symmetry: Crystal structure and twinning American Mineralogist 82 (1997) 276-279 Space group: P 3 1 c Cell volume: 200.513 Cell parameters: 5.157; 5.157; 8.706; 90; 90; 120;

COD ID: 9002510
CIF file	Formula: - Bi12 Cr4 H6 O33 - Comments: Burns, P. C.; Roberts, A. C.; Stirling, J. A. R.; Criddle, A. J.; Feinglos, M. N. Dukeite, Bi24Cr8O57(OH)6(H2O)3, a new mineral from Brejauba, Minas Gerais, Brazil: Description and crystal structure American Mineralogist 85 (2000) 1822-1827 Space group: P 3 1 c Cell volume: 3006.61 Cell parameters: 15.067; 15.067; 15.293; 90; 90; 120;

COD ID: 9003567

Formula: - H35.72 K5.7 Mn10.86 Na9 O87.72 Si26.72 -
Comments: Krivovichev, S. V.; Yakovenchuk, V. N.; Armbruster, T.; Pakhomovsky, Y. A.; Weber, H.-P.; Depmeier, W. Synchrotron X-ray diffraction study of the structure of shafranovskite, K2Na3(Mn,Fe,Na)4[Si9(O,OH)27].nH2O, a rare manganese silicate from Kola peninsula, Russia American Mineralogist 89 (2004) 1816-1821
Space group: P 3 1 c
Cell volume: 3845.06
Cell parameters: 14.519; 14.519; 21.062; 90; 90; 120;

COD ID: 9004308
CIF file	Formula: - Al1.97 Ca Fe0.03 H3 O27 Pb3 Si10 - Comments: Lam, A. E.; Groat, L. A. The crystal structure of wickenburgite, Pb3CaAl[AlSi10O27](H2O)3, a sheet structure Sample: UBC refinement The Canadian Mineralogist 32 (1994) 525-532 Space group: P 3 1 c Cell volume: 1281.19 Cell parameters: 8.56; 8.56; 20.19; 90; 90; 120;

COD ID: 9004309
CIF file	Formula: - Al1.81 Ca Fe0.19 H3 O27 Pb3 Si10 - Comments: Lam, A. E.; Groat, L. A. The crystal structure of wickenburgite, Pb3CaAl[AlSi10O27](H2O)3, a sheet structure Sample: UMAN refinement The Canadian Mineralogist 32 (1994) 525-532 Space group: P 3 1 c Cell volume: 1275.61 Cell parameters: 8.546; 8.546; 20.168; 90; 90; 120;

COD ID: 9004841

Formula: - B1.09 Ca6 Fe0.59 O49.92 S2.24 -
Comments: Pushcharovsky, D. Y.; Lebedeva, Y. S.; Zubkova, N. V.; Pasero, M.; Bellezza, M.; Merlino, S.; Chukanov, N. V. The crystal structure of sturmanite Locality: Black Rock mine, Kuruman District, Kalahari manganese field, North Cape province, South Africa The Canadian Mineralogist 42 (2004) 723-729
Space group: P 3 1 c
Cell volume: 2375.08
Cell parameters: 11.188; 11.188; 21.91; 90; 90; 120;

COD ID: 9005290

Formula: - Al12 Ca5 Cl2.9 F0.1 K2.36 Na8.64 O60 S3 Si12 -
Comments: Ballirano, P.; Bonaccorsi, E.; Maras, A.; Merlino, S. Crystal structure of afghanite, the eight-layer member of the cancrinite-group: evidence for long-range Si,Al ordering European Journal of Mineralogy 9 (1997) 21-30
Space group: P 3 1 c
Cell volume: 3038.74
Cell parameters: 12.8013; 12.8013; 21.4119; 90; 90; 120;

COD ID: 9005631
CIF file	Formula: - Al18 Ca2.91 Cl0.99 H14 K5.37 Na15.5 O90.98 S4 Si18 - Comments: Bonaccorsi, E.; Orlandi, P. Marinellite, a new feldspathoid of the cancrinite-sodalite group European Journal of Mineralogy 15 (2003) 1019-1027 Space group: P 3 1 c Cell volume: 4563.06 Cell parameters: 12.88; 12.88; 31.761; 90; 90; 120;

COD ID: 9011103
CIF file	Formula: - Al2 Ca6 H66 O49.68 S3 - Comments: Moore, A. E.; Taylor, H. F. W. Crystal structure of ettringite Acta Crystallographica, Section B 26 (1970) 386-393 Space group: P 3 1 c Cell volume: 2358.53 Cell parameters: 11.26; 11.26; 21.48; 90; 90; 120;

COD ID: 9011932
CIF file	Formula: - Al5.88 Ca0.94 Cl0.48 H2 K1.6 Na4.8 O24.48 S3.54 Si6.12 - Comments: Pobedimskaya, E. A.; Terent'eva, L. E.; Sapozhnikov, A. N.; Kashaev, A. A.; Dorokhova, G. I. Crystal structure of bystrite Doklady Akademii Nauk SSSR 319 (1991) 873-878 Space group: P 3 1 c Cell volume: 1531.82 Cell parameters: 12.859; 12.859; 10.697; 90; 90; 120;

COD ID: 9012057
CIF file	Formula: - N3.99 Si2.925 - Comments: Kohatsu, I.; McCauley, J. W. Re-examination of the crystal structure of alpha-Si3N4 Materials Research Bulletin 9 (1974) 917-920 Space group: P 3 1 c Cell volume: 293.275 Cell parameters: 7.766; 7.766; 5.615; 90; 90; 120;

COD ID: 9012685

Formula: - Al24 Ca2.665 Cl H10 K8.076 Na21.256 O118.45 S5 Si24 -
Comments: Bonaccorsi, E. The crystal structure of giuseppettite, the 16-layer member of the cancrinite- sodalite group Locality: Sacrofano, Biachella Valley, Latium, Italy Microporous and Mesoporous Materials 73 (2004) 129-136
Space group: P 3 1 c
Cell volume: 6048.26
Cell parameters: 12.856; 12.856; 42.256; 90; 90; 120;

COD ID: 9012757
CIF file	Formula: - Al5 H O8 - Comments: Demichelis, R.; Noel, Y.; Zicovich-Wilson C M; Roetti, C.; Valenzano, L.; Dovesi, R. Ab-initio quantum mechanical study of akdalaite (5Al2O3H2O): Structure and vibrational spectrum, Journal of Physics: Conference Series 117 (2008) 012013-012013 Space group: P 3 1 c Cell volume: 240.983 Cell parameters*: 5.6153; 5.6153; 8.8249; 90; 90; 120;

COD ID: 9012922
CIF file	Formula: - Al2 Ca6 H60.602 O49.496 S3 - Comments: Hartman, M. R.; Berliner, R. Investigation of the structure of ettringite by time-of-flight neutron powder diffraction techniques Locality: synthetic Cement and Concrete Research 36 (2006) 364-370 Space group: P 3 1 c Cell volume: 2306.04 Cell parameters: 11.166881; 11.166881; 21.35366; 90; 90; 120;

COD ID: 9013139

Formula: - N4 Si3 -
Comments: Yang, P.; Fun, H.-K.; Rahman, I. A.; Saleh, M. I. Two phase refinements of the structures of a-Si3N4 and B-Si3N4 made from rice husk by Rietveld analysis Locality: synthetic Sample: Alpha phase Note: changed N4 location to match reported bond distances Ceramics International 21 (1995) 137-142
Space group: P 3 1 c
Cell volume: 293.852
Cell parameters: 7.765; 7.765; 5.6275; 90; 90; 120;

COD ID: 9013996
CIF file	Formula: - C0.31 H18 Al12 Ca2.23 Cl0.17 K2.16 Na11.61 O61.79 S2.7 Si12 - Comments: Rastsvetaeva, R. K.; Ivanova, A. G.; Chukanov, N. V.; Verin, I. A. Crystal structure of alloriite Doklady Earth Sciences 415 (2007) 815-819 Space group: P 3 1 c Cell volume: 3071.61 Cell parameters: 12.892; 12.892; 21.34; 90; 90; 120;

COD ID: 9014830
CIF file	Formula: - Al K0.985 O4 Si - Comments: Gatta, G. D.; Angel, R. J.; Carpenter, M. A. Low-temperature behavior of natural kalsilite with P31c symmetry: An in situ single-crystal X-ray diffraction study T = 298 K American Mineralogist 95 (2010) 1027-1034 Space group: P 3 1 c Cell volume: 201.687 Cell parameters: 5.1665; 5.1665; 8.7248; 90; 90; 120;

COD ID: 9014956

Formula: - Ba O9 Si3 Ti -
Comments: Hejny, C.; Miletich, R.; Jasser, A.; Schouwink, P.; Crichton, W.; Kahlenberg, V. Second-order P6c2-P31c transition and structural crystallography of the cyclosilicate benitoite, BaTiSi3O9, at high pressure Note: P = 5.29 GPa American Mineralogist 97 (2012) 1749-1763
Space group: P 3 1 c
Cell volume: 1068.17
Cell parameters: 11.3177; 11.3177; 9.6293; 90; 90; 120;

COD ID: 9014995
CIF file	Formula: - Al K0.983 O4 Si - Comments: Gatta, G. D.; Angel, R. J.; Carpenter, M. A. Low-temperature behavior of natural kalsilite with P31c symmetry: An in situ single-crystal X-ray diffraction study T = 150 K American Mineralogist 95 (2010) 1027-1034 Space group: P 3 1 c Cell volume: 201.334 Cell parameters: 5.156; 5.156; 8.745; 90; 90; 120;

COD ID: 9015084
CIF file	Formula: - Al2 Ca6 H64 O50 S3 - Comments: Goetz-Neunhoeffer F; Neubauer, J. Refined ettringite (Ca6Al2(SO4)3(OH)1226H2O) structure for quantitative X-ray diffraction analysis Powder Diffraction 21 (2006) 4-11 Space group: P 3 1 c Cell volume: 2345.34 Cell parameters*: 11.229; 11.229; 21.478; 90; 90; 120;

COD ID: 9015139
CIF file	Formula: - Al K0.985 O4 Si - Comments: Gatta, G. D.; Angel, R. J.; Carpenter, M. A. Low-temperature behavior of natural kalsilite with P31c symmetry: An in situ single-crystal X-ray diffraction study T = 225 K American Mineralogist 95 (2010) 1027-1034 Space group: P 3 1 c Cell volume: 201.723 Cell parameters: 5.1627; 5.1627; 8.7392; 90; 90; 120;

COD ID: 9015502

Formula: - Ba O9 Si3 Ti -
Comments: Hejny, C.; Miletich, R.; Jasser, A.; Schouwink, P.; Crichton, W.; Kahlenberg, V. Second-order P6c2-P31c transition and structural crystallography of the cyclosilicate benitoite, BaTiSi3O9, at high pressure Note: P = 6.14 GPa American Mineralogist 97 (2012) 1749-1763
Space group: P 3 1 c
Cell volume: 1061.86
Cell parameters: 11.2984; 11.2984; 9.6051; 90; 90; 120;

COD ID: 9015536
CIF file	Formula: - Al K0.984 O4 Si - Comments: Gatta, G. D.; Angel, R. J.; Carpenter, M. A. Low-temperature behavior of natural kalsilite with P31c symmetry: An in situ single-crystal X-ray diffraction study T = 100 K American Mineralogist 95 (2010) 1027-1034 Space group: P 3 1 c Cell volume: 201.275 Cell parameters: 5.1531; 5.1531; 8.7523; 90; 90; 120;

COD ID: 9016271
CIF file	Formula: - Al K0.987 O4 Si - Comments: Gatta, G. D.; Angel, R. J.; Carpenter, M. A. Low-temperature behavior of natural kalsilite with P31c symmetry: An in situ single-crystal X-ray diffraction study T = 200 K American Mineralogist 95 (2010) 1027-1034 Space group: P 3 1 c Cell volume: 201.398 Cell parameters: 5.1588; 5.1588; 8.7383; 90; 90; 120;

COD ID: 9016430
CIF file	Formula: - Al K0.982 O4 Si - Comments: Gatta, G. D.; Angel, R. J.; Carpenter, M. A. Low-temperature behavior of natural kalsilite with P31c symmetry: An in situ single-crystal X-ray diffraction study T = 250 K American Mineralogist 95 (2010) 1027-1034 Space group: P 3 1 c Cell volume: 201.631 Cell parameters: 5.1627; 5.1627; 8.7352; 90; 90; 120;

COD ID: 9016450

Formula: - Ba O9 Si3 Ti -
Comments: Hejny, C.; Miletich, R.; Jasser, A.; Schouwink, P.; Crichton, W.; Kahlenberg, V. Second-order P6c2-P31c transition and structural crystallography of the cyclosilicate benitoite, BaTiSi3O9, at high pressure Note: P = 4.75 GPa American Mineralogist 97 (2012) 1749-1763
Space group: P 3 1 c
Cell volume: 1075.29
Cell parameters: 11.3382; 11.3382; 9.6584; 90; 90; 120;

COD ID: 9016484
CIF file	Formula: - Al K0.98 O4 Si - Comments: Gatta, G. D.; Angel, R. J.; Carpenter, M. A. Low-temperature behavior of natural kalsilite with P31c symmetry: An in situ single-crystal X-ray diffraction study T = 175 K American Mineralogist 95 (2010) 1027-1034 Space group: P 3 1 c Cell volume: 201.532 Cell parameters: 5.1589; 5.1589; 8.7438; 90; 90; 120;

COD ID: 9016533
CIF file	Formula: - Al12 Ca5.515 Cl3 K2.505 Na7.5 O60 S3 Si12 - Comments: Ballirano, P.; Bosi, F. Thermal behavior of afghanite, an ABABACAC member of the cancrinite group American Mineralogist 97 (2012) 630-640 Space group: P 3 1 c Cell volume: 3035.92 Cell parameters: 12.7961; 12.7961; 21.4094; 90; 90; 120;

COD ID: 9016578