# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-12-11T11:15:00+01:00
# Query:
# SELECT data.*
# FROM
#  data 
# WHERE
#  (status is null or status != 'retracted') and
#  (sg LIKE 'C 2 2 2' AND duplicateof IS NULL AND (status is NULL OR status != 'errors') AND (method is NULL OR method != 'theoretical'))
# ORDER BY file asc
file,a,siga,b,sigb,c,sigc,alpha,sigalpha,beta,sigbeta,gamma,siggamma,vol,sigvol,celltemp,sigcelltemp,diffrtemp,sigdiffrtemp,cellpressure,sigcellpressure,diffrpressure,sigdiffrpressure,thermalhist,pressurehist,compoundsource,nel,sg,sgHall,sgNumber,commonname,chemname,mineral,formula,calcformula,cellformula,Z,Zprime,acce_code,authors,title,journal,year,volume,issue,firstpage,lastpage,doi,method,radiation,wavelength,radType,radSymbol,Rall,Robs,Rref,wRall,wRobs,wRref,RFsqd,RI,gofall,gofobs,gofgt,gofref,duplicateof,optimal,status,flags,svnrevision,date,time,onhold
"1501805","9.90868","0.00012","34.4359","0.0006","14.3561","0.00016","90","","90","","90","","4898.51","0.12","293","2","293","2","","","","","","","","4","C 2 2 2","C 2 2","21","","","","- C9 H20 Cl N -","- C9 H20 Cl N -","- C144 H320 Cl16 N16 -","16","2","","Kavala, Miroslav; Mathia, František; Kožíšek, Jozef; Szolcsányi, Peter","Efficient total synthesis of (+)-dihydropinidine, (-)-epidihydropinidine, and (-)-pinidinone.","Journal of natural products","2011","74","4","803","808","10.1021/np100852p","","","1.54184","CuKα","","0.0684","0.0655","","","0.2134","0.2177","","","","","","1.13","","","","has coordinates","301775","2025-08-18","14:01:16",""
"1509590","8.612","","14.917","","19.633","","90","","90","","90","","2522.16","","","","","","","","","","","","","3","C 2 2 2","C 2 2","21","","Ba2 Ag1.346 Si1.886","","- Ag1.346 Ba2 Si1.886 -","- Ag1.3465 Ba2 Si1.886 -","- Ag21.544 Ba32 Si30.176 -","16","2","","Fornasini, M.L.; Merlo, F.; Pani, M.","RMX compounds formed by alkaline earths, europium and ytterbium. IV: ternary phases with M = Ag and X =Si, Ge, Sn, Pb","Journal of Alloys Compd.","1996","232","","289","295","10.1016/0925-8388(95)01952-9","","","","","","","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1509928","8.48","","14.69","","18.4","","90","","90","","90","","2292.11","","","","","","","","","","","","","3","C 2 2 2","C 2 2","21","","Sr8 Ag5 Si9","","- Ag5 Si9 Sr8 -","- Ag5 Si9 Sr8 -","- Ag20 Si36 Sr32 -","4","0.5","","Schaefer, H.; Doerrscheidt, W.","Beitraege zu den Stabilitaetskriterien der (Al B2)-Struktur","Journal of the Less-Common Metals","1981","78","","69","79","10.1016/0022-5088(81)90115-6","","","","","","","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511341","3.1648","","5.4799","","7.884","","90","","90","","90","","136.731","","","","","","","","","","","","","3","C 2 2 2","C 2 2","21","","Ce Pt2 B1.27","","- B1.27 Ce Pt2 -","- B1.27 Ce Pt2 -","- B2.54 Ce2 Pt4 -","2","0.25","","Salamakha, P.S.; Sologub, O.L.; Godart, C.","Ce Pt2 B2-x, a new structure type of ternary intermetallic borides","Journal of Alloys Compd.","2000","299","","189","194","10.1016/S0925-8388(99)00687-8","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1522039","3.8657","","29.777","","3.852","","90","","90","","90","","443.4","","","","","","","","","","","","","4","C 2 2 2","C 2 2","21","","K Ca2 (Ta3 O10)","","- Ca2 K O10 Ta3 -","- Ca2 K O10 Ta3 -","- Ca4 K2 O20 Ta6 -","2","0.25","","Toda, K.; Takakuwa, S.; Teranishi, T.; Sakai, N.; Sato, M.","New layered perovskite compound synthesized by the soft chemistry: K Ca2 Ta3 O10","Key Engineering Materials","1999","169","","231","234","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1522040","3.8789","","29.021","","3.8558","","90","","90","","90","","434.046","","","","","","","","","","","","","4","C 2 2 2","C 2 2","21","","K Ca2 (Ta3 O10)","","- Ca2 K O10 Ta3 -","- Ca2 K O10 Ta3 -","- Ca4 K2 O20 Ta6 -","2","0.25","","Toda, K.; Takakuwa, S.; Sakai, N.; Teranishi, T.; Sato, M.","New layered perovskite compound synthesized by the soft chemistry: K Ca2 Ta3 O10","Key Engineering Materials","1999","169","","231","234","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1528093","9.288","","8.983","","4.632","","90","","90","","90","","386.467","","","","","","","","","","","","","3","C 2 2 2","C 2 2","21","","Li5 Ga O4","","- Ga Li5 O4 -","- Ga Li5 O4 -","- Ga4 Li20 O16 -","4","0.5","","Stewner, F.; Hoppe, R.","Zur Kristallstruktur von beta-Li5 Ga O4","Zeitschrift fuer Anorganische und Allgemeine Chemie","1971","381","","140","148","","","","","","","","","","","","","","","","","","","","","","has coordinates","301777","2025-08-18","15:08:08",""
"1530123","6.718","","3.359","","6.796","","90","","90","","90","","153.357","","","","","","","","","","","","","2","C 2 2 2","C 2 2","21","","Ta D.48","","- D0.48 Ta -","- D0.5 Ta -","- D2 Ta4 -","4","0.5","","Kaneko, H.; Kajitani, T.; Leung, P.; Nimura, N.; Hirabayashi, M.; Schultz, A.J.","Neutron diffraction study of beta1-beta2 transformation in Ta2 D","Journal of the Less-Common Metals","1984","103","","45","51","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1533733","8.425","","22.64","","10.596","","90","","90","","90","","2021.1","","","","","","","","","","","","","3","C 2 2 2","C 2 2","21","","Y (Ge0.51 Ga2.49)","","- Ga2.49 Ge0.51 Y -","- Ga2.49 Ge0.51 Y -","- Ga64.74 Ge13.26 Y26 -","26","3.25","","Speka, M.V.; Zakharenko, M.I.; Markiv, V.Ya.; Belyavina, N.M.","Isothermal section of the Y - Ge - Ga system at 600 C in the region up to 37 at% Y","Journal of Alloys Compd.","2004","368","","41","46","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1540370","27.245","","31.696","","5.4617","","90","","90","","90","","4716.49","","","","","","","","","","","","","4","C 2 2 2","C 2 2","21","","Bi10 Sr15 Fe10 O46","","- Bi10 Fe10 O46 Sr15 -","- Bi10 Fe10 O46 Sr15 -","- Bi40 Fe40 O184 Sr60 -","4","0.5","","le Page, Y.; McKinnon, W.R.; Barboux, P.; Tarascon, J.M.","Origin of the incommensurate modulation of the 80-K superconductor Bi2 Sr2 Ca Cu2 O8.21 derived from isostructural commensurate Bi10 Sr15 Fe10 O46","Physical Review, Serie 3. B - Condensed Matter (18,1978-)","1989","40","","6810","6816","","","","","","","","","","","","","","","","","","","","","","has coordinates","169635","2020-10-21","18:00:00",""
"1543203","56.782","0.011","62.983","0.013","44.704","0.009","90","","90","","90","","159875","6","223","1","223","1","","","","","","","","6","C 2 2 2","C 2 2","21","","","","- C384 H504 Cd24 N24 O144 Sm8 -","- C384 H504 Cd24 N24 O144 Sm8 -","- C3072 H4032 Cd192 N192 O1152 Sm64 -","8","1","","Yang, Xiaoping; Wang, Shiqing; Schipper, Desmond; Zhang, Lijie; Li, Zongping; Huang, Shaoming; Yuan, Daqiang; Chen, Zhongning; Gnanam, Annie J.; Hall, Justin W.; King, Tyler L.; Que, Emily; Dieye, Yakhya; Vadivelu, Jamuna; Brown, Katherine A.; Jones, Richard A.","Self-assembly of high-nuclearity lanthanide-based nanoclusters for potential bioimaging applications.","Nanoscale","2016","8","21","11123","11129","10.1039/c6nr00642f","","","0.710747","MoKα","","0.2276","0.1089","","","0.2519","0.3063","","","","","","0.863","","","","has coordinates","215051","2020-10-21","18:00:00",""
"1545643","3.906","0.0001","21.603","0.0007","3.8879","0.0001","90","","90","","90","","328.066","0.016","","","293","","","","","","","","","4","C 2 2 2","C 2 2","21","","","","- K La Nb2 O7 -","- K1.094 La0.968 Nb2 O7 -","- K2.188 La1.936 Nb4 O14 -","2","0.25","","Sato, M.; Abo, J.; Jin, T.; Ohta, M.","Structure determination of KLaNb2O7 exhibiting ion exchange ability by X-ray powder diffraction","Solid State Ionics","1992","51","","85","89","10.1016/0167-2738(92)90348-S","powder diffraction","x-ray","1.54184","CuKα","","","","","","","","0.0152","0.029","","","","","","","","has coordinates","194473","2020-10-21","18:00:00",""
"1556347","17.5328","0.0003","30.3514","0.0005","49.1818","0.0008","90","","90","","90","","26171.9","0.8","298","2","298","2","","","","","","","","4","C 2 2 2","C 2 2","21","","","","- C144 Cu6 O42 P3 -","- C144 Cu6 O42 P3 -","- C288 Cu12 O84 P6 -","2","0.25","","Zheng, Min; Liu, Yan; Wang, Cheng; Liu, Shubin; Lin, Wenbin","Cavity-induced enantioselectivity reversal in a chiral metal‒organic framework Brønsted acid catalyst","Chemical Science","2012","3","8","2623","","10.1039/c2sc20379k","","","1.54178","CuKα","","0.0895","0.065","","","0.1796","0.1907","","","","","","1.083","","","","has coordinates,has disorder","244375","2020-10-21","18:00:00",""
"1562792","7.1181","0.0013","17.949","0.003","7.0568","0.0012","90","","90","","90","","901.6","0.3","298","2","298","2","","","","","","","","6","C 2 2 2","C 2 2","21","rubidium uranyl silicate","","","- Br0 O4.25 Rb0.5 Se0 Si1.25 U0.5 -","- O4.25 Rb0.5 Si1.25 U0.5 -","- O34 Rb4 Si10 U4 -","8","1","","Babo, Jean-Marie; Albrecht-Schmitt, Thomas E.","High temperature synthesis of two open-framework uranyl silicates with ten-ring channels: Cs2(UO2)2Si8O19 and Rb2(UO2)2Si5O13","Journal of Solid State Chemistry","2013","197","","186","190","10.1016/j.jssc.2012.07.048","","","0.71073","MoKα","","0.0306","0.0288","","","0.0717","0.0724","","","","","","1.203","","","","has coordinates","265416","2021-05-21","08:53:57",""
"1571902","9.4743","0.0007","17.7301","0.0012","6.5088","0.0004","90","","90","","90","","1093.35","0.13","425","0.1","425","0.1","","","","","","","","5","C 2 2 2","C 2 2","21","","","","- C7 H12 I6 N2 Pb2 -","- C7 H12 I6 N2 Pb2 -","- C14 H24 I12 N4 Pb4 -","2","0.25","","Fan, Chang-Chun; Liu, Cheng-Dong; Liang, Bei-Dou; Ju, Tong-Yu; Wang, Wei; Jin, Ming-Liang; Chai, Chao-Yang; Zhang, Wen","Chiral three-dimensional organic-inorganic lead iodide hybrid semiconductors.","Chemical science","2024","15","29","11374","11381","10.1039/d4sc00954a","","x-ray","0.71073","MoKα","","0.0566","0.0414","","","0.1052","0.1096","","","","","","1.107","","","","has coordinates,has disorder","293732","2024-08-05","17:54:01",""
"1571903","9.4786","0.0005","17.7233","0.001","6.5033","0.0004","90","","90","","90","","1092.5","0.11","425","0.3","425","0.3","","","","","","","","5","C 2 2 2","C 2 2","21","","","","- C7 H12 I6 N2 Pb2 -","- C7 H12 I6 N2 Pb2 -","- C14 H24 I12 N4 Pb4 -","2","0.25","","Fan, Chang-Chun; Liu, Cheng-Dong; Liang, Bei-Dou; Ju, Tong-Yu; Wang, Wei; Jin, Ming-Liang; Chai, Chao-Yang; Zhang, Wen","Chiral three-dimensional organic-inorganic lead iodide hybrid semiconductors.","Chemical science","2024","15","29","11374","11381","10.1039/d4sc00954a","","x-ray","0.71073","MoKα","","0.0557","0.0327","","","0.0723","0.077","","","","","","1.059","","","","has coordinates,has disorder","293732","2024-08-05","17:54:01",""
"2101049","6.386","","10.43","","3.798","","90","","90","","90","","252.97","","","","","","","","","","","","","2","C 2 2 2","C 2 2","","","","","- O8 W3 -","- O8 W3 -","- O16 W6 -","2","0.25","AB0311","Sundberg, M.; Zakharov, N. D.; Zibrov, I. P.; Barabanenkov, Yu. A.; Filonenko, V. P.; Werner, P.","Two high-pressure tungsten oxide structures of W~3~O~8~ stoichiometry deduced from high-resolution electron microscopy images","Acta Crystallographica Section B","1993","49","6","951","958","10.1107/S0108768193005701","","","0.71069","electron","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103256","23.4782","","23.4857","","5.5171","","90","","90","","90","","3042.14","","293","","","","","","","","","","","4","C 2 2 2","C 2 2","21","","","","- Bi Co2 O8.25 Sr3 -","- Bi Co2 O7.5 Sr3 -","- Bi16 Co32 O120 Sr48 -","16","2","CK0008","Perez, O.; Masset, A. C.; Leligny, H.; Baldinozzi, G.; Pelloquin, D.; Dutheil, M.","Single-crystal study of the <i>m</i> = 2 tubular cobalt oxide, Bi~4~Sr~12~Co~8~O~30{-~δ}","Acta Crystallographica Section B","2002","58","2","191","197","10.1107/S0108768101018444","","","0.7107","MoKα","","0.0592","0.0592","","","0.049","0.049","","","","2.66","2.66","2.66","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2106971","6.84","","43.45","","4.157","","90","","90","","90","","1235.45","","","","","","","","","","","","","2","C 2 2 2","C 2 2","21","","U.878 O2.634","","- O2.634 U0.878 -","- O2.63 U0.878 -","- O7.89 U2.634 -","3","0.375","","Greaves, C.; Fender, B.E.F.","The Structure of alpha-U O3 by Neutron and Electron Diffraction","Acta Crystallographica B (24,1968-38,1982)","1972","28","","3609","3614","","","","","","","","","","","","","","","","","","","","","","has coordinates","165453","2020-10-21","18:00:00",""
"2310519","6.704","","11.95","","4.142","","90","","90","","90","","331.827","","","","","","","","","","","","","2","C 2 2 2","C 2 2","21","","U3 O8","","- O8 U3 -","- O8 U3 -","- O16 U6 -","2","0.25","","Andresen, A.F.","The structure of U3 O8 determined by neutron diffraction","Acta Crystallographica (1,1948-23,1967)","1958","11","","612","614","","","","","","","","","","","","","","","","","","","","","","has coordinates","150343","2020-10-21","18:00:00",""
"4118579","24.428","0.004","27.216","0.004","12.0685","0.0018","90","","90","","90","","8024","2","100","2","100","2","","","","","","","synthesis as described","5","C 2 2 2","C 2 2","21","","","","- C36 H37 Au Cl N3 -","- C36 H37 Au Cl N3 -","- C288 H296 Au8 Cl8 N24 -","8","1","","Javier Francos; Francisca Grande-Carmona; Hélio Faustino; Javier Iglesias-Sigüenza; Elena Díez; Isaac Alonso; Rosario Fernández; José M. Lassaletta; Fernando López; José L. Mascareñas","Axially Chiral Triazoloisoquinolin-3-ylidene Ligands in Gold(I)-Catalyzed Asymmetric Intermolecular (4 + 2) Cycloadditions of Allenamides and Dienes","Journal of the American Chemical Society","2012","134","","14322","14325","10.1021/ja3065446","","x-ray","0.7107","MoKα","","0.0385","0.0324","","","0.0669","0.069","","","","","","1.055","","","","has coordinates,has disorder","178956","2020-10-21","18:00:00",""
"4119068","6.508","","15.164","","6.518","","90","","90","","90","","643.244","","","","","","","","","","","","","4","C 2 2 2","C 2 2","21","","Cs2 Ag2 Zr Te4","","- Ag2 Cs2 Te4 Zr -","- Ag2 Cs2 Te4 Zr -","- Ag4 Cs4 Te8 Zr2 -","2","0.25","","Ibers, J.A.; Pell, M.A.","Cs2 Ag2 Zr Te4 : a new layered telluride containing tetrahedrally coordinated zirconium","Journal of the American Chemical Society","1995","117","","6284","6286","10.1021/ja00128a016","","","","","","","","","","","","","","","","","","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4130050","46.0575","0.0006","20.9442","0.0003","14.1001","0.0003","90","","90","","90","","13601.5","0.4","293","2","293","2","","","","","","","","5","C 2 2 2","C 2 2","21","","","","- C65 H38 Cu4 N12 O20 -","- C65 H38 Cu4 N12 O20 -","- C260 H152 Cu16 N48 O80 -","4","0.5","","Li, Pei-Zhou; Wang, Xiao-Jun; Liu, Jia; Lim, Jie Sheng; Zou, Ruqiang; Zhao, Yanli","A Triazole-Containing Metal-Organic Framework as a Highly Effective and Substrate Size-Dependent Catalyst for CO2 Conversion.","Journal of the American Chemical Society","2016","138","7","2142","2145","10.1021/jacs.5b13335","","","1.54178","CuKα","","0.0381","0.0314","","","0.077","0.0797","","","","","","1.021","","","","has coordinates","240642","2020-10-21","18:00:00",""
"4305011","11.1411","0.0002","21.1153","0.0005","9.7008","0.0002","90","","90","","90","","2282.09","0.08","273","2","273","2","","","","","","","","5","C 2 2 2","C 2 2","21","","","","- C23 H27 N2 Ni O4 -","- C23 H13 N2 Ni O4 -","- C92 H52 N8 Ni4 O16 -","4","0.5","","Jian Zhang; Emily Chew; Shumei Chen; Jimmy T. H. Pham; Xianhui Bu","Three-Dimensional Homochiral Transition-Metal Camphorate Architectures Directed by a Flexible Auxiliary Ligand","Inorganic Chemistry","2008","47","","3495","3497","10.1021/ic800195u","","","0.71073","MoKα","","0.0632","0.054","","","0.1504","0.1579","","","","","","1.09","","","","has coordinates","179088","2020-10-21","18:00:00",""
"4315633","9.159","0.005","13.4","0.007","10.661","0.005","90","","90","","90","","1308.4","1.2","149","2","149","2","","","","","","","","7","C 2 2 2","C 2 2","21","","","","- C14 H28 Br2 Cr N O P4 -","- C13 H24 Br2 Cr N P4 -","- C26 H48 Br4 Cr2 N2 P8 -","2","0.25","","Hemamala I. Karunadasa; Kristine D. Arquero; Louise A. Berben; Jeffrey R. Long","Enhancing the Magnetic Anisotropy of Cyano-Ligated Chromium(II) and Chromium(III) Complexes via Heavy Halide Ligand Effects","Inorganic Chemistry","2010","49","","4738","4740","10.1021/ic1002995","","","0.71073","MoKα","","0.0492","0.0367","","","0.1071","0.1108","","","","","","1.158","","","","has coordinates,has disorder","179236","2020-10-21","18:00:00",""
"4315637","9.295","0.004","13.662","0.007","10.84","0.005","90","","90","","90","","1376.6","1.1","115","2","115","2","","","","","","","","7","C 2 2 2","C 2 2","21","","","","- C15 H12 Cr I2 N O2 P4 -","- C15 H12 Cr I2 N O2 P4 -","- C30 H24 Cr2 I4 N2 O4 P8 -","2","0.25","","Hemamala I. Karunadasa; Kristine D. Arquero; Louise A. Berben; Jeffrey R. Long","Enhancing the Magnetic Anisotropy of Cyano-Ligated Chromium(II) and Chromium(III) Complexes via Heavy Halide Ligand Effects","Inorganic Chemistry","2010","49","","4738","4740","10.1021/ic1002995","","","0.71073","MoKα","","0.0528","0.0393","","","0.108","0.1145","","","","","","1.174","","","","has coordinates","179236","2020-10-21","18:00:00",""
"4315654","5.3679","0.0006","5.1343","0.0014","3.9098","0.0003","90","","90","","90","","107.76","0.03","","","295","","","","","","","","","3","C 2 2 2","C 2 2","21","","","","- B H4 Rb -","- B H4 Rb -","- B2 H8 Rb2 -","2","0.25","","Yaroslav Filinchuk; Alexandr V. Talyzin; Hans Hagemann; Vladimir Dmitriev; Dmitry Chernyshov; Bertil Sundqvist","Cation Size and Anion Anisotropy in Structural Chemistry of Metal Borohydrides. The Peculiar Pressure Evolution of RbBH4","Inorganic Chemistry","2010","49","","5285","5292","10.1021/ic100359v","powder diffraction","","0.72287","synchrotron","","","","","","","","","5.8354","","","","","","","","has coordinates","179236","2020-10-21","18:00:00",""
"4328415","24.495","0.008","27.929","0.01","22.13","0.011","90","","90","","90","","15140","11","200","2","200","2","","","","","","","","4","C 2 2 2","C 2 2","21","","","","- C30 H6 Cu2 O11 -","- C30 H6 Cu2 O11 -","- C240 H48 Cu16 O88 -","8","1","","David J. Mihalcik; Teng Zhang; Liqing Ma; Wenbin Lin","Highly Porous 4,8-Connected Metal-Organic Frameworks: Synthesis, Characterization, and Hydrogen Uptake","Inorganic Chemistry","2012","51","","2503","2508","10.1021/ic2024296","","","1.54178","CuKα","","0.101","0.0856","","","0.1804","0.1841","","","","","","0.849","","","","has coordinates","179387","2020-10-21","18:00:00",""
"4344305","3.343","","5.79","","7.84","","90","","90","","90","","151.751","","","","","","","","","","","","","2","C 2 2 2","C 2 2","21","","","","- Ho Sb2 -","- Ho Sb2 -","- Ho2 Sb4 -","2","0.25","","Johnson, Q.","The Crystal Structure of High-Pressure Synthesized Holmium Diantimonide","Inorganic Chemistry","1971","10","","2089","2090","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"4517887","12.216","0.002","14.294","0.002","11.882","0.002","90","","90","","90","","2074.8","0.6","100","2","100","2","","","","","","","","4","C 2 2 2","C 2 2","21","","","","- C20 H26 N4 O6 -","- C20 H26 N4 O6 -","- C80 H104 N16 O24 -","4","0.5","","Ji, Wei; Xue, Bin; Bera, Santu; Guerin, Sarah; Liu, Yanqing; Yuan, Hui; Li, Qi; Yuan, Chengqian; Shimon, Linda J. W.; Ma, Qing; Kiely, Evan; Tofail, Syed A. M.; Si, Mingsu; Yan, Xuehai; Cao, Yi; Wang, Wei; Yang, Rusen; Thompson, Damien; Li, Junbai; Gazit, Ehud","Tunable Mechanical and Optoelectronic Properties of Organic Cocrystals by Unexpected Stacking Transformation from H- to J- and X-Aggregation","ACS Nano","2020","","","","","10.1021/acsnano.0c05367","","","0.71073","MoKα","","0.1051","0.0573","","","0.1","0.1145","","","","","","1.087","","","","has coordinates","301843","2025-08-21","01:59:38",""
"6000693","12.0777","","6.9723","","6.304","","90","","90","","90","","530.86","","","","","","","","","","","","","3","C 2 2 2","","","","","","- Ca O4 S -","","","","","","Bezou, C.; Nonat, A.; Mutin, J. C.; Christensen, A. N.; Lehmann, M. S.","Investigation of the crystal-structure of gamma-CaSO4, CaSO4.0.5 H2O, and CaSO4.0.6 H2O by powder diffraction methods","Journal of Solid State Chemistry","1995","117","","165","176","10.1006/jssc.1995.1260","","","","","","","","","","","","","","","","","","","","","","176292","2020-10-21","18:00:00",""
"7108965","18.5845","0.0003","18.6061","0.0006","18.9964","0.0004","90","","90","","90","","6568.7","0.3","297","2","297","2","","","","","","","","7","C 2 2 2","C 2 2","21","","","","- C40 H72 Cl Ho2 N8 Na3 O32 -","- C40 H64 Cl Ho2 N8 Na3 O32 -","- C160 H256 Cl4 Ho8 N32 Na12 O128 -","4","0.5","","Katherine M. Payne; Edward J. Valente; Silvio Aime; Mauro Botta; Mark Woods","Picture of a chelate in exchange: the crystal structure of NaHoDOTMA, a 'semi'-hydrated chelate","Chem.Commun.","2013","49","","2320","","10.1039/c3cc38814j","","","0.71073","MoKα","","0.0484","0.0384","","","0.092","0.0991","","","","","","1.147","","","","has coordinates,has disorder","180193","2020-10-21","18:00:00",""
"7109661","15.1339","0.0014","23.3855","0.0014","20.0338","0.0015","90","","90","","90","","7090.2","0.9","130","2","130","2","","","","","","","","8","C 2 2 2","C 2 2","21","","","","- C64.4 H75 B2 F8 N5 Ni O5.6 P4 -","- C58 H59 B2 F8 N5 Ni O4 P4 -","- C232 H236 B8 F32 N20 Ni4 O16 P16 -","4","0.5","","Wesley A. Hoffert; John A. S. Roberts; R. Morris Bullock; Monte L. Helm","Production of H2 at fast rates using a nickel electrocatalyst in water-acetonitrile solutions","Chem.Commun.","2013","49","","7767","","10.1039/c3cc43203c","","","0.71073","MoKα","","0.0617","0.0494","","","0.1354","0.1428","","","","","","1.076","","","","has coordinates,has disorder","176453","2020-10-21","18:00:00",""
"7118391","16.42059","","20.05399","","5.0464","","90","","90","","90","","1661.77","","","","","","","","","","","","","2","C 2 2 2","C 2 2","21","","Si32 O64","","- O64 Si32 -","- O64 Si32 -","- O64 Si32 -","1","0.125","","Plevert, J.; Kubota, Y.; Honda, T.; Okubo, T.; Sugi, Y.","GUS-1: a mordenite-like molecular sieve with the 12-ring channel of ZSM-12","Chemical Communications","2000","2000","","2363","2364","","","","","","","","","","","","","","","","","","","","","","has coordinates","174031","2020-10-21","18:00:00",""
"7201964","15.0535","0.0016","21.8564","0.0019","3.6939","0.0004","90","","90","","90","","1215.3","0.2","293","2","293","2","","","","","","","","6","C 2 2 2","C 2 2","21","","","","- C40 H32 Ag4 Cl2 N10 O6 -","- C40 H32 Ag4 Cl2 N10 O6 -","- C40 H32 Ag4 Cl2 N10 O6 -","1","0.125","","Zhang, Lei; Li, Zhao-Ji; Qin, Ye-Yan; Zhang, Jian; Cheng, Jian-Kai; Yin, Pei-Xiu; Yao, Yuan-Gen","Homochiral moganite-type metal‒organic framework based on unusual (Ag2Cl)n skeletons","CrystEngComm","2008","10","6","655","","10.1039/b801310a","","","0.71073","MoKα","","0.0515","0.0451","","","0.131","0.1374","","","","","","1.012","","","","has coordinates","180350","2020-10-21","18:00:00",""
"7202078","15.083","0.002","20.531","0.003","3.6656","0.0006","90","","90","","90","","1135.1","0.3","293","2","293","2","","","","","","","","6","C 2 2 2","C 2 2","21","","","","- C20 H16 Cl Cu2 N5 O3 -","- C20 H16 Cl Cu2 N5 O3 -","- C40 H32 Cl2 Cu4 N10 O6 -","2","0.25","","Hao, Hong-Qing; Wang, Jing; Liu, Wen-Ting; Tong, Ming-Liang","Two 3D hybrid networks of mog and bcu topology constructed with copper(I/I,II) halides and N,N′-spacers","CrystEngComm","2008","10","10","1454","","10.1039/b803728k","","","0.71073","MoKα","","0.0752","0.0674","","","0.1986","0.2075","","","","","","1.175","","","","has coordinates","180351","2020-10-21","18:00:00",""
"7210186","9.6986","0.0004","26.2429","0.0008","14.5803","0.0006","90","","90","","90","","3711","0.2","293","2","293","2","","","","","","","","5","C 2 2 2","C 2 2","21","","","","- C22 H20 Cl I4 S12 -","- C22 H20 Cl I4 S12 -","- C88 H80 Cl4 I16 S48 -","4","0.5","","Lieffrig, Julien; Pennec, Ronan Le; Jeannin, Olivier; Auban-Senzier, Pascale; Fourmigué, Marc","Toward chiral conductors: combining halogen bonding ability and chirality within a single tetrathiafulvalene molecule","CrystEngComm","2013","15","22","4408","","10.1039/c3ce40393a","","","0.71073","MoKα","","0.0831","0.0453","","","0.0717","0.0823","","","","","","1.043","","","","has coordinates","180432","2020-10-21","18:00:00",""
"7210187","9.6691","0.0004","26.5929","0.0006","14.676","0.0005","90","","90","","90","","3773.6","0.2","293","2","293","2","","","","","","","","5","C 2 2 2","C 2 2","21","","","","- C22 H20 Br I4 S12 -","- C22 H20 Br I4 S12 -","- C88 H80 Br4 I16 S48 -","4","0.5","","Lieffrig, Julien; Pennec, Ronan Le; Jeannin, Olivier; Auban-Senzier, Pascale; Fourmigué, Marc","Toward chiral conductors: combining halogen bonding ability and chirality within a single tetrathiafulvalene molecule","CrystEngComm","2013","15","22","4408","","10.1039/c3ce40393a","","","0.71073","MoKα","","0.0558","0.0294","","","0.0535","0.0614","","","","","","1.067","","","","has coordinates","180432","2020-10-21","18:00:00",""
"7220408","10.078","0.002","42.812","0.009","7.2997","0.0016","90","","90","","90","","3149.5","1.1","100","2","100","2","","","","","","","","8","C 2 2 2","C 2 2","21","8","","","- C36 H68 Ag Cr2 F18 N8 O16 P3 -","- C36 H52 Ag Cr2 F18 N8 O16.024 P3 -","- C72 H104 Ag2 Cr4 F36 N16 O32.048 P6 -","2","0.25","","Wang, Ai; Merkens, Carina; Englert, Ulli","Interplay of ligand chirality and metal configuration in mononuclear complexes and in a coordination polymer of Cr(iii)","CrystEngComm","2015","17","23","4293","","10.1039/C5CE00586H","","","0.71073","MoKα","","0.0743","0.0622","","","0.1747","0.188","","","","","","1.087","","","","has coordinates,has disorder","138554","2020-10-21","18:00:00",""
"8100957","15.885","0.003","17.168","0.003","13.92","0.003","90","","90","","90","","3796.2","1.3","293","2","293","2","","","","","","","","3","C 2 2 2","C 2 2","21","","","","- C20 H34 O2 -","- C20 H34 O2 -","- C160 H272 O16 -","8","1","","Loyola, Luis Alberto; Bórquez, Jorge; Galdámez, Antonio; Manríquez, Víctor; San-Martín, Aurelio","Crystal structure of 7-deacetylazorellanol, C~20~H~34~O~2~ , a deterpenoid from Azorella Compacta","Zeitschrift für Kristallographie - New Crystal Structures","2001","216","2","291","292","","","","","","","","","","","","","","","","","","","","","","has coordinates","301880","2025-08-22","23:45:44",""
"9004845","7.204","","23.155","","6.953","","90","","90","","90","","1159.82","","","","","","","","","","","","Mont Saint-Hilaire, Quebec, Canada","7","C 2 2 2","C 2 2","21","","","Haineaultite","- Ca0.25 H7.8 Na2.52 Nb0.2 O18.49 Si6 Ti0.925 -","- Ca0.25 H5.48 Na2.52 Nb0.2 O18.49 Si6 Ti0.925 -","- Ca0.5 H10.96 Na5.04 Nb0.4 O36.98 Si12 Ti1.85 -","2","0.25","","McDonald, A. M.; Chao, G. Y.","Haineaultite, a new hydrated sodium calcium titanosilicate from Mont Saint-Hilaire, Quebec: Description, structure determination and genetic implications Locality: Mont Saint-Hilaire, Quebec, Canada","The Canadian Mineralogist","2004","42","","769","780","10.2113/gscanmin.42.3.769","","","","","","","","","","","","","","","","","","","","","has coordinates","293658","2024-08-03","10:24:21",""
"9007722","9.3359","","11.2185","","9.43","","90","","90","","90","","987.649","","","","","","","","","","","","","3","C 2 2 2","C 2 2","21","","","Godlevskite","- Fe0.594 Ni17.406 S16 -","- Fe0.594 Ni17.406 S16 -","- Fe1.188 Ni34.812 S32 -","2","0.25","","Fleet, M. E.","Structure of godlevskite, Ni9S8","Acta Crystallographica, Section C","1987","43","","2255","2257","10.1107/S0108270187088176","","","","","","","","","","","","","","","","","","","","","has coordinates","299902","2025-06-02","09:43:39",""
"9008054","8.196","","8.307","","3.968","","90","","90","","90","","270.158","","","","","","","","","","","","","3","C 2 2 2","C 2 2","21","","","","- Cd Cl2 N2 -","- Cd Cl2 N2 -","- Cd2 Cl4 N4 -","2","0.25","","MacGillavry, C. H.; Bijvoet, J. M.","Die kristallstruktur der cadmium-und quecksilber-diammin-dihalogenide Locality: synthetic","Zeitschrift fur Kristallographie","1936","94","","231","245","","","","","","","","","","","","","","","","","","","","","","has coordinates","287555","2023-11-12","10:38:27",""
"9008059","8.55","","8.55","","4.13","","90","","90","","90","","301.913","","","","","","","","","","","","","3","C 2 2 2","C 2 2","21","","","","- Br2 Cd N2 -","- Br2 Cd N2 -","- Br4 Cd2 N4 -","2","0.25","","MacGillavry, C. H.; Bijvoet, J. M.","Die kristallstruktur der cadmium-und quecksilber-diammin-dihalogenide Locality: synthetic","Zeitschrift fur Kristallographie","1936","94","","231","245","","","","","","","","","","","","","","","","","","","","","","has coordinates","287555","2023-11-12","10:38:27",""
"9012207","12.0777","","6.9723","","6.304","","90","","90","","90","","530.856","","","","","","","","","","","","Maurienne, France","3","C 2 2 2","C 2 2","21","","","Anhydrite","- Ca O4 S -","- Ca O4 S -","- Ca6 O24 S6 -","6","0.75","","Bezou, C.; Nonat, A.; Mutin, J. C.; Christensen, A. N.; Lehmann, M. S.","Of the crystal structure of gamma-CaSO4, CaSO4*0.5(H2O), and CaSO4*0.6(H2O) by powder diffraction methods","Journal of Solid State Chemistry","1995","117","","165","176","10.1006/jssc.1995.1260","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:47",""
"9016335","17.224","","17.687","","3.9361","","90","","90","","90","","1199.1","","","","","","","","","","","","Urubu pegmatite, Itinga, Minas Gerais, Brazil","6","C 2 2 2","C 2 2","21","","","Rankamaite","- Al0.6 K1.26 Na2.22 Nb1.29 O31 Ta9.11 -","- Al0.6 K1.26 Na2.22 Nb1.29 O31 Ta9.11 -","- Al1.2 K2.52 Na4.44 Nb2.58 O62 Ta18.22 -","2","0.25","","Atencio, D.; Contreira, R. R.; Mills, S. J.; Coutinho, J. M. V.; Honorato, S. B.; Ayala, A. P.; Ellena, J.; De Andrade, M. B.","Rankamaite from the Urubu pegmatite, Itinga, Minas Gerais, Brazil: Crystal chemistry and Rietveld refinement Note: Identification of OH not reported","American Mineralogist","2011","96","","1455","1460","10.2138/am.2011.3594","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:54",""