# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-05-17T10:53:57+02:00
# Query:
# SELECT data.*
# FROM
#  data 
# WHERE
#  (status is null or status != 'retracted') and
#  (sg LIKE 'C m m a' 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
"1005016","6.4413","0.0003","6.4926","0.0003","8.9406","0.0003","90","","90","","90","","373.9","","","","","","","","","","","","","3","C m m a","-C 2a 2","67","","Barium cobalt sulfide","","- Ba Co S2 -","- Ba Co S2 -","- Ba4 Co4 S8 -","4","0.25","","Snyder, G J; Gelabert, M C; DiSalvo, F J","Refined structure and properties of the layered Mott insulator Ba Co S2","Journal of Solid State Chemistry","1994","113","","355","361","10.1006/jssc.1994.1380","","","","","","0.045","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1005030","6.439","0.0003","6.4909","0.0003","8.9379","0.0004","90","","90","","90","","373.6","","","","","","","","","","","","","3","C m m a","-C 2a 2","67","","Barium cobalt sulfide (1/1/1.84)","","- Ba Co S1.84 -","- Ba Co S1.84 -","- Ba4 Co4 S7.36 -","4","0.25","","Gelabert, M C; Brese, N E; DiSalvo, F J; Jobic, S; Deniard, P; Brec, R","Polymorphism and superstructure in Ba Co S2-d","Journal of Solid State Chemistry","1996","127","","211","221","10.1006/jssc.1996.0377","","","","","","0.038","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1008938","8.0483","","12.025","","5.8608","","90","","90","","90","","567.2","","","","","","","","","","","","","3","C m m a","-C 2a 2","67","","Rubidium hexafluoroprotactinate","","- F6 Pa Rb -","- F6 Pa Rb -","- F24 Pa4 Rb4 -","4","0.25","","Burns, J H; Levy, H A; Keller, O L","The crystal structure of rubidium hexafluoroprotactinate Rb Pa F6","Acta Crystallographica B (24,1968-38,1982)","1968","24","","1675","1680","10.1107/S0567740868004838","","","","","","0.048","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1510375","6.5833","","14.055","","6.0369","","90","","90","","90","","558.584","","","","","","","","","","","","","4","C m m a","-C 2a 2","67","","Cs2 Au2 Cd2 S4","","- Au2 Cd2 Cs2 S4 -","- Au2 Cd2 Cs2 S4 -","- Au4 Cd4 Cs4 S8 -","2","0.125","","Axtell, E.A.; Kanatzidis, M.G.","First examples of gold thiocadmates: A2 Au2 Cd2 S4 (A = Rb, Cs) and K2 Au4 Cd S4 : bright photoluminescence from new alkali metal/gold thiocadmates","Chemistry - A European Journal","1998","4","","2435","2441","10.1002/(SICI)1521-3765(19981204)4:12<2435::AID-CHEM2435>3.0.CO;2-V","","","","","","","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511749","11.366","","9.916","","8.271","","90","","90","","90","","932.185","","","","","","","","","","","","","3","C m m a","-C 2a 2","67","","Na Ir3 B4","","- B4 Ir3 Na -","- B4 Ir3 Na -","- B32 Ir24 Na8 -","8","0.5","","Jung, W.; Mirgel, R.","Darstellung und Kristallstruktur des Natriumiridiumborids Na Ir3 B4","Journal of the Less-Common Metals","1988","143","","49","57","10.1016/0022-5088(88)90029-X","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1522054","13.564","","16.651","","5.754","","90","","90","","90","","1299.56","","","","","","","","","","","","","4","C m m a","-C 2a 2","67","","K2 (Hf (O H)6)","","- H6 Hf K2 O6 -","- Hf K2 O6 -","- Hf8 K16 O48 -","8","0.5","","Troyanov, S.I.; Zaitsev, B.E.; Kostrikin, A.V.; Lin'ko, I.V.; Ezhov, A.I.; Spiridonov, F.M.","Crystal structure of hydroxohafnates Na2 Hf (O H)6 and K2 Hf (O H)6","Kristallografiya","1999","44","","1054","1058","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1528107","5.36","","5.36","","13.59","","90","","90","","90","","390.435","","","","","","","","","","","","","4","C m m a","-C 2a 2","67","","Ca Bi O F (C O3)","","- Bi Ca F O -","- Bi Ca F O -","- Bi4 Ca4 F4 O4 -","4","0.25","","Synecek, V.; Zak, L.","The crystal structure of Kettnerite, Ca Bi O F C O3","Czechoslovak Journal of Physics","1960","10","","195","207","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1531280","5.28918","","5.34627","","9.69225","","90","","90","","90","","274.071","","","","","","","","","","","","","3","C m m a","-C 2a 2","67","","Y Cu P2","","- Cu P2 Y -","- Cu P2 Y -","- Cu4 P8 Y4 -","4","0.25","","Demchyna, R.O.; Chikhrii, S.I.; Kuz'ma, Yu.B.","Y - Cu - P system","Journal of Alloys Compd.","2002","345","","170","174","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1531904","5.273","","5.305","","9.645","","90","","90","","90","","269.802","","","","","","","","","","","","","3","C m m a","-C 2a 2","67","","Ho Cu P2","","- Cu Ho P2 -","- Cu Ho P2 -","- Cu4 Ho4 P8 -","4","0.25","","Mozharivsky, Yu.; Kaczorowski, D.; Franzen, H.F.","Symmetry-breaking transitions in Ho Cu As2-x Px and Er Cu As2-x Px (x = 0 - 2): crystal structure, application of Landau theory, magnetic and electrical properties","Zeitschrift fuer Anorganische und Allgemeine Chemie","2001","627","","2163","2172","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1534010","13.6759","","22.196","","20.0398","","90","","90","","90","","6083.09","","","","","","","","","","","","","4","C m m a","-C 2a 2","67","","H5.33 (Al5.33 Si106.67 O224)","","- Al5.33 H5.33 O224 Si106.67 -","- Al5.328 O224 Si106.672 -","- Al5.328 O224 Si106.672 -","1","0.0625","","Peral, I.; Jones, C.Y.; Varkey, S.P.; Lobo, R.F.","Structural comparison of two EUO-type zeolites investigated by neutron diffraction","Microporous and Mesoporous Materials","2004","71","","125","133","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1534012","13.6861","","22.1838","","20.0398","","90","","90","","90","","6084.28","","","","","","","","","","","","","4","C m m a","-C 2a 2","67","","H1.75 (Al1.75 Si110.25 O224)","","- Al1.75 H1.75 O224 Si110.25 -","- Al1.752 O224 Si110.248 -","- Al1.752 O224 Si110.248 -","1","0.0625","","Peral, I.; Lobo, R.F.; Jones, C.Y.; Varkey, S.P.","Structural comparison of two EUO-type zeolites investigated by neutron diffraction","Microporous and Mesoporous Materials","2004","71","","125","133","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1537105","8.68","","23.09","","10.836","","90","","90","","90","","2171.76","","","","","","","","","","","","","3","C m m a","-C 2a 2","67","","","","- Ce2.93 Ga8.66 Ge1.02 -","- Ce2.926 Ga8.6625 Ge1.015 -","- Ce23.408 Ga69.3 Ge8.12 -","8","0.5","","Zhuravleva, M.A.; Kanatzidis, M.G.","RE3 Ga9 Ge (RE= Y, Ce, Sm, Gd and Yb): compounds with an open three-dimensional polygallide framework synthesized from liquid gallium","Journal of Solid State Chemistry","2003","173","","280","292","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"1538357","7.4818","","11.5363","","3.9416","","90","","90","","90","","340.209","","","","","","","","","","","","","4","C m m a","-C 2a 2","67","","(N H4) (H2 P O2)","","- H6 N O2 P -","- H6 N O2 P -","- H24 N4 O8 P4 -","4","0.25","","Naumova, M.I.; Podberezskaya, N.V.; Kuratieva, N.V.; Naumov, D.Yu.","Synthesis and crystal structures of anhydrous hypophosphites of lithium and ammonium","Zhurnal Strukturnoi Khimii (Issue-No. from 1981)","2004","45","","491","496","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1539863","13.695","","22.326","","20.178","","90","","90","","90","","6169.52","","","","","","","","","","","","","2","C m m a","-C 2a 2","67","","Si O2","","- O2 Si -","- O2 Si -","- O224 Si112 -","112","7","","Briscoe, N.A.; Johnson, D.W.jr.; Kokotailo, G.T.; Shannon, M.D.; McCusker, L.B.","The framework topology of zeolite EU-1","Zeolites","1988","8","","74","76","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1545777","7.681","","11.357","","5.511","","90","","90","","90","","480.742","","","","293","","","","","","","","","3","C m m a","-C 2a 2","67","","","","- Ba F6 Zr -","- Ba F6 Zr -","- Ba4 F24 Zr4 -","4","0.25","","Mehlhorn, Von B; Hoppe, R","Neue Hexafluorozirkonate(IV): BaZrF6, PbZrF6, EuZrF6, SrZrF6","Zeitschrift fur anorganische und allgemeine Chemie","1976","425","","180","188","10.1002/zaac.19764250213","","x-ray","0.71073","MoKα","","","0.0913","","","","0.0947","","","","","","","","","","has coordinates","195653","2020-10-21","18:00:00",""
"1565386","12.661","0.003","12.337","0.002","5.0928","0.0011","90","","90","","90","","795.5","0.3","655","2","655","2","","","","","","","","2","C m m a","-C 2a 2","67","","","","- Al2.69 B50 -","- Al2.686 B50 -","- Al5.372 B100 -","2","0.125","","Zheng, Xu; Yan, Dayu; Yi, Changjiang; Zhu, Jinlong; Zhang, Qinghua; Zhai, Junyi; Ma, Teng; Zhu, Pinwen; Li, Hui; Gu, Lin; Zhao, Yusheng; Yao, Yugui; Shi, Youguo; Yu, Xiaohui; Jin, Changqing","The discovery of a superhard P-type transparent semiconductor: Al<sub>2.69</sub>B<sub>50</sub>.","Materials horizons","2022","9","2","748","755","10.1039/d1mh00975c","","","0.71073","MoKα","","0.0667","0.0555","","","0.1538","0.1633","","","","","","1.028","","","","has coordinates,has disorder","273437","2022-03-04","22:27:56",""
"1567731","54.9549","0.0013","61.3516","0.0013","56.7355","0.0012","90","","90","","90","","191288","7","140","0.1","140","0.1","","","","","","","","7","C m m a","-C 2a 2","67","","","","- C904 H1758 Cl24 N48 O230 Pd12 S200 -","- C384 H288 Cl24 N48 Pd12 -","- C1536 H1152 Cl96 N192 Pd48 -","4","0.25","","Li, Ru-Jin; Tarzia, Andrew; Posligua, Victor; Jelfs, Kim E.; Sanchez, Nicolas; Marcus, Adam; Baksi, Ananya; Clever, Guido H.; Fadaei-Tirani, Farzaneh; Severin, Kay","Orientational self-sorting in cuboctahedral Pd cages","Chemical Science","2022","","","","","10.1039/D2SC03856K","","x-ray","1.54184","CuKα","","0.1868","0.1224","","","0.3536","0.4058","","","","","","1.107","","","","has coordinates","278386","2022-10-06","22:13:47",""
"1569390","7.3445","0.0019","23.984","0.003","13.177","0.0013","90","","90","","90","","2321.1","0.7","298","","298","","710000","","710000","","","","","4","C m m a","-C 2a 2","67","GUF-1","","","- C35.1 H35.5 O14.2 Sc2 -","- C35.02 H36.4208 O14.32 Sc2 -","- C70.04 H72.8416 O28.64 Sc4 -","2","0.125","","Thom, Alexander J. R.; Turner, Gemma F.; Davis, Zachary H.; Ward, Martin R.; Pakamorė, Ignas; Hobday, Claire L.; Allan, David R.; Warren, Mark R.; Leung, Wai L. W.; Oswald, Iain D. H.; Morris, Russell E.; Moggach, Stephen A.; Ashbrook, Sharon E.; Forgan, Ross S.","Pressure-induced postsynthetic cluster anion substitution in a MIL-53 topology scandium metal-organic framework.","Chemical science","2023","14","28","7716","7724","10.1039/d3sc00904a","","x-ray","0.4859","synchrotron","","0.1523","0.1371","","","0.4127","0.4424","","","","","","2.065","","","","has coordinates,has disorder","286031","2023-09-05","19:06:24",""
"1569391","7.3205","0.0015","26.609","0.005","11.922","0.002","90","","90","","90","","2322.3","0.8","298","","298","","470000","","470000","","","","","5","C m m a","-C 2a 2","67","GUF-1","","","- C35.8 H29.7 N O12.3 Sc2 -","- C35.84 H29.72 N1.04 O12.28 Sc2 -","- C71.68 H59.44 N2.08 O24.56 Sc4 -","2","0.125","","Thom, Alexander J. R.; Turner, Gemma F.; Davis, Zachary H.; Ward, Martin R.; Pakamorė, Ignas; Hobday, Claire L.; Allan, David R.; Warren, Mark R.; Leung, Wai L. W.; Oswald, Iain D. H.; Morris, Russell E.; Moggach, Stephen A.; Ashbrook, Sharon E.; Forgan, Ross S.","Pressure-induced postsynthetic cluster anion substitution in a MIL-53 topology scandium metal-organic framework.","Chemical science","2023","14","28","7716","7724","10.1039/d3sc00904a","","","0.4589","synchrotron","","0.1788","0.1393","","","0.3403","0.3704","","","","","","1.299","","","","has coordinates,has disorder","286031","2023-09-05","19:06:25",""
"1569392","7.29","0.003","22.957","0.004","13.4286","0.0014","90","","90","","90","","2247.4","1","298","","298","","2130000","","2130000","","","","","4","C m m a","-C 2a 2","67","GUF-1","","","- C37.5 H41.26 O15.48 Sc2 -","- C33.38 H23.52 O10 Sc2 -","- C66.76 H47.04 O20 Sc4 -","2","0.125","","Thom, Alexander J. R.; Turner, Gemma F.; Davis, Zachary H.; Ward, Martin R.; Pakamorė, Ignas; Hobday, Claire L.; Allan, David R.; Warren, Mark R.; Leung, Wai L. W.; Oswald, Iain D. H.; Morris, Russell E.; Moggach, Stephen A.; Ashbrook, Sharon E.; Forgan, Ross S.","Pressure-induced postsynthetic cluster anion substitution in a MIL-53 topology scandium metal-organic framework.","Chemical science","2023","14","28","7716","7724","10.1039/d3sc00904a","","","0.4589","synchrotron","","0.1525","0.1425","","","0.4148","0.4296","","","","","","1.905","","","","has coordinates,has disorder","286031","2023-09-05","19:06:25",""
"1569393","7.3533","0.0015","26.584","0.005","11.879","0.002","90","","90","","90","","2322.1","0.8","298","","298","","230000","","230000","","","","","5","C m m a","-C 2a 2","67","GUF-1","","","- C36.1 H28.4 N1.2 O11.7 Sc2 -","- C36.2 H30 N1.6 O11.8 Sc2 -","- C72.4 H60 N3.2 O23.6 Sc4 -","2","0.125","","Thom, Alexander J. R.; Turner, Gemma F.; Davis, Zachary H.; Ward, Martin R.; Pakamorė, Ignas; Hobday, Claire L.; Allan, David R.; Warren, Mark R.; Leung, Wai L. W.; Oswald, Iain D. H.; Morris, Russell E.; Moggach, Stephen A.; Ashbrook, Sharon E.; Forgan, Ross S.","Pressure-induced postsynthetic cluster anion substitution in a MIL-53 topology scandium metal-organic framework.","Chemical science","2023","14","28","7716","7724","10.1039/d3sc00904a","","","0.4589","synchrotron","","0.1256","0.1025","","","0.271","0.2879","","","","","","1.103","","","","has coordinates,has disorder","286031","2023-09-05","19:06:25",""
"1569394","7.241","0.004","22.814","0.007","13.473","0.003","90","","90","","90","","2225.7","1.5","298","","298","","2610000","","2610000","","","","","4","C m m a","-C 2a 2","67","GUF-1","","","- C37.8 H41.32 O15.76 Sc2 -","- C33.64 H24.56 O10 Sc2 -","- C67.28 H49.12 O20 Sc4 -","2","0.125","","Thom, Alexander J. R.; Turner, Gemma F.; Davis, Zachary H.; Ward, Martin R.; Pakamorė, Ignas; Hobday, Claire L.; Allan, David R.; Warren, Mark R.; Leung, Wai L. W.; Oswald, Iain D. H.; Morris, Russell E.; Moggach, Stephen A.; Ashbrook, Sharon E.; Forgan, Ross S.","Pressure-induced postsynthetic cluster anion substitution in a MIL-53 topology scandium metal-organic framework.","Chemical science","2023","14","28","7716","7724","10.1039/d3sc00904a","","","0.4589","synchrotron","","0.1265","0.1136","","","0.3519","0.3628","","","","","","1.47","","","","has coordinates,has disorder","286031","2023-09-05","19:06:25",""
"1569395","7.18","0.002","22.587","0.004","13.5541","0.0013","90","","90","","90","","2198.1","0.8","298","","298","","3200000","","3200000","","","","","4","C m m a","-C 2a 2","67","GUF-1","","","- C37.6 H40.6 O15.6 Sc2 -","- C33.44 H23.76 O10 Sc2 -","- C66.88 H47.52 O20 Sc4 -","2","0.125","","Thom, Alexander J. R.; Turner, Gemma F.; Davis, Zachary H.; Ward, Martin R.; Pakamorė, Ignas; Hobday, Claire L.; Allan, David R.; Warren, Mark R.; Leung, Wai L. W.; Oswald, Iain D. H.; Morris, Russell E.; Moggach, Stephen A.; Ashbrook, Sharon E.; Forgan, Ross S.","Pressure-induced postsynthetic cluster anion substitution in a MIL-53 topology scandium metal-organic framework.","Chemical science","2023","14","28","7716","7724","10.1039/d3sc00904a","","","0.4589","synchrotron","","0.1189","0.1106","","","0.3495","0.3636","","","","","","1.663","","","","has coordinates,has disorder","286031","2023-09-05","19:06:25",""
"1569396","7.0143","0.0012","21.941","0.007","13.6972","0.0019","90","","90","","90","","2108","0.8","298","","298","","4980000","","4980000","","","","","4","C m m a","-C 2a 2","67","GUF-1","","","- C37.6 H40.4 O15.5 Sc2 -","- C33.96 H25.84 O10 Sc2 -","- C67.92 H51.68 O20 Sc4 -","2","0.125","","Thom, Alexander J. R.; Turner, Gemma F.; Davis, Zachary H.; Ward, Martin R.; Pakamorė, Ignas; Hobday, Claire L.; Allan, David R.; Warren, Mark R.; Leung, Wai L. W.; Oswald, Iain D. H.; Morris, Russell E.; Moggach, Stephen A.; Ashbrook, Sharon E.; Forgan, Ross S.","Pressure-induced postsynthetic cluster anion substitution in a MIL-53 topology scandium metal-organic framework.","Chemical science","2023","14","28","7716","7724","10.1039/d3sc00904a","","","0.4589","synchrotron","","0.125","0.1109","","","0.3232","0.3328","","","","","","1.216","","","","has coordinates,has disorder","286031","2023-09-05","19:06:25",""
"1569397","7.1429","0.0017","22.463","0.003","13.5504","0.0012","90","","90","","90","","2174.2","0.6","298","","298","","3450000","","3450000","","","","","4","C m m a","-C 2a 2","67","GUF-1","","","- C37.3 H39.12 O15.26 Sc2 -","- C33.56 H24.24 O10 Sc2 -","- C67.12 H48.48 O20 Sc4 -","2","0.125","","Thom, Alexander J. R.; Turner, Gemma F.; Davis, Zachary H.; Ward, Martin R.; Pakamorė, Ignas; Hobday, Claire L.; Allan, David R.; Warren, Mark R.; Leung, Wai L. W.; Oswald, Iain D. H.; Morris, Russell E.; Moggach, Stephen A.; Ashbrook, Sharon E.; Forgan, Ross S.","Pressure-induced postsynthetic cluster anion substitution in a MIL-53 topology scandium metal-organic framework.","Chemical science","2023","14","28","7716","7724","10.1039/d3sc00904a","","","0.4589","synchrotron","","0.1266","0.1158","","","0.3457","0.357","","","","","","1.598","","","","has coordinates,has disorder","286031","2023-09-05","19:06:25",""
"1569398","7.0769","0.0014","22.232","0.004","13.613","0.0015","90","","90","","90","","2141.8","0.6","298","","298","","4110000","","4110000","","","","","4","C m m a","-C 2a 2","67","GUF-1","","","- C37.5 H40.2 O15.5 Sc2 -","- C33.8 H25.2 O10 Sc2 -","- C67.6 H50.4 O20 Sc4 -","2","0.125","","Thom, Alexander J. R.; Turner, Gemma F.; Davis, Zachary H.; Ward, Martin R.; Pakamorė, Ignas; Hobday, Claire L.; Allan, David R.; Warren, Mark R.; Leung, Wai L. W.; Oswald, Iain D. H.; Morris, Russell E.; Moggach, Stephen A.; Ashbrook, Sharon E.; Forgan, Ross S.","Pressure-induced postsynthetic cluster anion substitution in a MIL-53 topology scandium metal-organic framework.","Chemical science","2023","14","28","7716","7724","10.1039/d3sc00904a","","","0.4589","synchrotron","","0.1048","0.0904","","","0.2598","0.2702","","","","","","1.104","","","","has coordinates,has disorder","286031","2023-09-05","19:06:25",""
"1569399","7.1069","0.0018","22.297","0.004","13.5858","0.0016","90","","90","","90","","2152.8","0.7","298","","298","","3850000","","3850000","","","","","4","C m m a","-C 2a 2","67","GUF-1","","","- C37.3 H39.22 O15.26 Sc2 -","- C33.36 H23.44 O10 Sc2 -","- C66.72 H46.88 O20 Sc4 -","2","0.125","","Thom, Alexander J. R.; Turner, Gemma F.; Davis, Zachary H.; Ward, Martin R.; Pakamorė, Ignas; Hobday, Claire L.; Allan, David R.; Warren, Mark R.; Leung, Wai L. W.; Oswald, Iain D. H.; Morris, Russell E.; Moggach, Stephen A.; Ashbrook, Sharon E.; Forgan, Ross S.","Pressure-induced postsynthetic cluster anion substitution in a MIL-53 topology scandium metal-organic framework.","Chemical science","2023","14","28","7716","7724","10.1039/d3sc00904a","","","0.4589","synchrotron","","0.1487","0.1301","","","0.4137","0.4264","","","","","","1.807","","","","has coordinates,has disorder","286031","2023-09-05","19:06:25",""
"1569400","7.213","0.002","22.789","0.003","13.4966","0.0013","90","","90","","90","","2218.5","0.7","298","","298","","2840000","","2840000","","","","","4","C m m a","-C 2a 2","67","GUF-1","","","- C37.5 H40.48 O15.76 Sc2 -","- C33.44 H23.76 O10 Sc2 -","- C66.88 H47.52 O20 Sc4 -","2","0.125","","Thom, Alexander J. R.; Turner, Gemma F.; Davis, Zachary H.; Ward, Martin R.; Pakamorė, Ignas; Hobday, Claire L.; Allan, David R.; Warren, Mark R.; Leung, Wai L. W.; Oswald, Iain D. H.; Morris, Russell E.; Moggach, Stephen A.; Ashbrook, Sharon E.; Forgan, Ross S.","Pressure-induced postsynthetic cluster anion substitution in a MIL-53 topology scandium metal-organic framework.","Chemical science","2023","14","28","7716","7724","10.1039/d3sc00904a","","","0.4589","synchrotron","","0.1189","0.1106","","","0.3495","0.3636","","","","","","1.663","","","","has coordinates,has disorder","286031","2023-09-05","19:06:25",""
"1569401","7.038","0.0015","22.061","0.006","13.652","0.002","90","","90","","90","","2119.7","0.8","298","","298","","4600000","","4600000","","","","","4","C m m a","-C 2a 2","67","GUF-1","","","- C36.2 H35.2 O14.2 Sc2 -","- C33.7 H24.8 O10 Sc2 -","- C67.4 H49.6 O20 Sc4 -","2","0.125","","Thom, Alexander J. R.; Turner, Gemma F.; Davis, Zachary H.; Ward, Martin R.; Pakamorė, Ignas; Hobday, Claire L.; Allan, David R.; Warren, Mark R.; Leung, Wai L. W.; Oswald, Iain D. H.; Morris, Russell E.; Moggach, Stephen A.; Ashbrook, Sharon E.; Forgan, Ross S.","Pressure-induced postsynthetic cluster anion substitution in a MIL-53 topology scandium metal-organic framework.","Chemical science","2023","14","28","7716","7724","10.1039/d3sc00904a","","","0.4589","synchrotron","","0.1225","0.1003","","","0.2767","0.2932","","","","","","1.095","","","","has coordinates,has disorder","286031","2023-09-05","19:06:25",""
"1569402","7.3292","0.0016","23.332","0.003","13.3614","0.0011","90","","90","","90","","2284.9","0.6","298","","298","","1610000","","1610000","","","","","4","C m m a","-C 2a 2","67","GUF-1","","","- C36.74 H35.36 O13.74 Sc2 -","- C33.86 H25.44 O10 Sc2 -","- C67.72 H50.88 O20 Sc4 -","2","0.125","","Thom, Alexander J. R.; Turner, Gemma F.; Davis, Zachary H.; Ward, Martin R.; Pakamorė, Ignas; Hobday, Claire L.; Allan, David R.; Warren, Mark R.; Leung, Wai L. W.; Oswald, Iain D. H.; Morris, Russell E.; Moggach, Stephen A.; Ashbrook, Sharon E.; Forgan, Ross S.","Pressure-induced postsynthetic cluster anion substitution in a MIL-53 topology scandium metal-organic framework.","Chemical science","2023","14","28","7716","7724","10.1039/d3sc00904a","","","0.4589","synchrotron","","0.1452","0.13","","","0.4145","0.4401","","","","","","1.888","","","","has coordinates,has disorder","286031","2023-09-05","19:06:25",""
"1569403","7.3054","0.0005","26.5207","0.0017","11.755","0.0009","90","","90","","90","","2277.5","0.3","273","2","273.15","","","","","","","","","4","C m m a","-C 2a 2","67","GUF-1","","","- H24 N1.2 O10.6 Sc2 -","- C34.4 H24 N1.2 O10.6 Sc2 -","- C68.8 H48 N2.4 O21.2 Sc4 -","2","0.125","","Thom, Alexander J. R.; Turner, Gemma F.; Davis, Zachary H.; Ward, Martin R.; Pakamorė, Ignas; Hobday, Claire L.; Allan, David R.; Warren, Mark R.; Leung, Wai L. W.; Oswald, Iain D. H.; Morris, Russell E.; Moggach, Stephen A.; Ashbrook, Sharon E.; Forgan, Ross S.","Pressure-induced postsynthetic cluster anion substitution in a MIL-53 topology scandium metal-organic framework.","Chemical science","2023","14","28","7716","7724","10.1039/d3sc00904a","","","0.71073","MoKα","","0.0925","0.0904","","","0.2662","0.2682","","","","","","1.073","","","","has coordinates,has disorder","286031","2023-09-05","19:06:25",""
"2002665","25.95299","0.005","15.688","0.003","7.804","0.004","90","","90","","90","","3177.4","","","","","","","","","","","","","4","C m m a","-C 2a 2","67","","Tripotassium calcium pentavanadate","","- Ca K3 O15 V5 -","- Ca K3 O15 V5 -","- Ca8 K24 O120 V40 -","8","0.5","","Martin, F - D; Mueller-Buschbaum, Hk","Ein Beitrag zur Kristallchemie der Alkali-Erdalkali-Oxovanadate: Synthese und Struktur von K3 Ca V5 O15","Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (42,1987-)","1995","50","","243","246","","","","","","","0.039","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"2006096","7.761","0.001","11.513","0.003","5.5234","0.0009","90","","90","","90","","493.53","0.16","293","","","","","","","","","","","3","C m m a","-C 2a 2","67","","","","- Ba F6 Tb -","- Ba F6 Tb -","- Ba4 F24 Tb4 -","4","0.25","BR1157","Largeau, Eric; El-Ghozzi, Malika; Métin, Jacques; Avignant, Daniel","β-BaTbF~6~","Acta Crystallographica Section C","1997","53","5","530","532","10.1107/S0108270196014527","","","0.71073","MoKα","","","0.026","","","0.03","","","","","1.615","1.615","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2108547","8.2419","0.0005","8.2749","0.0005","10.5694","0.0007","90","","90","","90","","720.84","0.08","123","2","123","2","","","","","","","","3","C m m a","-C 2a 2","67","rubidium heptafluorotantalate","rubidium heptafluorotantalate","","- F7 Rb2 Ta -","- F7 Rb2 Ta -","- F28 Rb8 Ta4 -","4","0.25","","Udovenko, Anatoly A.; Slobodyuk, Arseny B.; Emelina, Tatiana B.; Laptash, Natalia M.","Fluxional seven-coordinated fluorido- and oxofluoridotantalates","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013465","","","0.71073","MoKα","","0.0237","0.0222","","","0.059","0.0597","","","","","","1.147","","","","has coordinates,has Fobs","231197","2020-10-21","18:00:00",""
"2201224","15.48","0.001","15.638","0.002","8.048","0.001","90","","90","","90","","1948.2","0.4","298","2","298","2","","","","","","","","5","C m m a","-C 2a 2","67","","catena-μ-(N,N'-hexamethylenetetramine)[tetra-μ-acetatodinickel(II)]","","- C14 H24 N4 Ni2 O8 -","- C14 H24 N4 Ni2 O8 -","- C56 H96 N16 Ni8 O32 -","4","0.25","YA6102","Wang, Shun; Hu, Mao-Lin; Ng, Seik Weng","<i>catena</i>-Poly[[tetra-μ-acetatodinickel(II)]μ-<i>N,N</i>'-hexamethylenetetramine]","Acta Crystallographica Section E","2002","58","5","m242","m244","10.1107/S1600536802007316","","","0.71073","MoKα","","0.042","0.03","","","0.07","0.076","","","","","","1.02","","","","has coordinates,has Fobs","176774","2020-10-21","18:00:00",""
"2310062","6.07","","6.13","","6.68","","90","","90","","90","","248.557","","","","","","","","","","","","","3","C m m a","-C 2a 2","67","","","","- Ag Cl O2 -","- Ag Cl O2 -","- Ag4 Cl4 O8 -","4","0.25","","Curti, R.; Riganti, V.; Locchi, S.","The Crystal Structure of Ag Cl O2","Acta Crystallographica (1,1948-23,1967)","1957","10","","687","691","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"4003477","7.13216","0.00031","7.53768","0.00025","11.25845","0.00029","90","","90","","90","","605.25","0.04","298","","298","","","","100","","","","","4","C m m a","-C 2a 2","67","","","","- C2 F5 Fe O2 -","- C2 F5 Fe O2 -","- C8 F20 Fe4 O8 -","4","0.25","","Wörle, Michael; Guntlin, Christoph P.; Gyr, Luzia; Sougrati, Moulay T.; Lambert, Charles-Henri; Kravchyk, Kostiantyn V.; Zenobi, Renato; Kovalenko, Maksym V.","Structural Evolution of Iron(III) Trifluoroacetate upon Thermal Decomposition: Chains, Layers, and Rings","Chemistry of Materials","2020","","","","","10.1021/acs.chemmater.9b05004","powder diffraction","x-ray","1.54051","CuKα~1~","","","","","","0.02295","","0.13918","","1.809","","","","","","","has coordinates","248088","2020-10-21","18:00:00",""
"4104367","15.0944","0.0006","15.5893","0.0007","14.7562","0.0006","90","","90","","90","","3472.3","0.3","150","2","150","2","","","","","","","","7","C m m a","-C 2a 2","67","","","","- C20 H23 Ag Cu F16 N10 Sb2 -","- C20 H23 Ag Cu F16 N10 Sb2 -","- C80 H92 Ag4 Cu4 F64 N40 Sb8 -","4","0.25","","Jamie L. Manson; John A. Schlueter; Kylee A. Funk; Heather I. Southerland; Brendan Twamley; Tom Lancaster; Stephen J. Blundell; Peter J. Baker; Francis L. Pratt; John Singleton; Ross D. McDonald; Paul A. Goddard; Pinaki Sengupta; Cristain D. Batista; Letan Ding; Changhoon Lee; Myung-Hwan Whangbo; Isabel Franke; Susan Cox; Chris Baines; Derek Trial","Strong H...F Hydrogen Bonds as Synthons in Polymeric Quantum Magnets: Structural, Magnetic, and Theoretical Characterization of [Cu(HF~2~)(pyrazine)~2~]SbF~6~, [Cu~2~F(HF)HF~2~(pyrazine)~4~](SbF~6~)~2~ and [CuAg(H~3~F~4~)(pyrazine)~5~](SbF~6~)~2~","Journal of the American Chemical Society","2009","131","","6733","6747","10.1021/ja808761d","","","0.71073","MoKα","","0.0682","0.039","","","0.0994","0.1083","","","","","","1.304","","","","has coordinates","176432","2020-10-21","18:00:00",""
"4119187","15.947","0.002","16.119","0.002","12.028","0.002","90","","90","","90","","3091.8","0.7","173","2","173","2","","","","","","","","7","C m m a","-C 2a 2","67","","","","- C26 H28 Cl2 F6 N7 O4 P -","- C26 H28 Cl2 F6 N7 O4 P -","- C104 H112 Cl8 F24 N28 O16 P4 -","4","0.25","","De-Xian Wang; Mei-Xiang Wang","Anion-π Interactions: Generality, Binding Strength, and Structure","Journal of the American Chemical Society","2013","135","","892","897","10.1021/ja310834w","","","0.71073","MoKα","","0.073","0.0674","","","0.1394","0.1424","","","","","","1.195","","","","has coordinates","178962","2020-10-21","18:00:00",""
"4121690","34.601","0.006","24.181","0.004","7.6392","0.0013","90","","90","","90","","6391.6","1.9","123","2","123","2","","","","","","","","4","C m m a","-C 2a 2","67","","","","- C24 H56 N4 P4 -","- C24 H56 N4 P4 -","- C192 H448 N32 P32 -","8","0.5","","Su, Yuanting; Zheng, Xin; Wang, Xingyong; Zhang, Xuan; Sui, Yunxia; Wang, Xinping","Two stable phosphorus-containing four-membered ring radical cations with inverse spin density distributions.","Journal of the American Chemical Society","2014","136","17","6251","6254","10.1021/ja502675d","","","0.71073","MoKα","","0.1898","0.1794","","","0.4648","0.4846","","","","","","1.535","","","","has coordinates","176432","2020-10-21","18:00:00",""
"4122746","9.923","0.016","19.1","0.03","14.33","0.03","90","","90","","90","","2716","8","93","","93","","","","","","","","","5","C m m a","-C 2a 2","67","","","","- C56 H34 N4 O16 Zn4 -","- C55.9952 N4 O16 Zn4 -","- C111.99 N8 O32 Zn8 -","2","0.125","","Hirai, Kenji; Reboul, Julien; Morone, Nobuhiro; Heuser, John E.; Furukawa, Shuhei; Kitagawa, Susumu","Diffusion-coupled molecular assembly: structuring of coordination polymers across multiple length scales.","Journal of the American Chemical Society","2014","136","42","14966","14973","10.1021/ja507971r","","","0.71075","MoKα","","","0.1428","","","","0.3874","","","","","","1.333","","","","has coordinates","176432","2020-10-21","18:00:00",""
"4127883","6.3205","0.0012","6.3233","0.001","9.6379","0.0017","90","","90","","90","","385.19","0.12","293","","293","","","","","","","","","4","C m m a","-C 2a 2","67","","","","- Ba F Mn0.5 Te -","- Ba F Mn0.5 Te -","- Ba4 F4 Mn2 Te4 -","4","0.25","","Chen, Haijie; McClain, Rebecca; He, Jiangang; Zhang, Chi; Olding, Jack N.; Dos Reis, Roberto; Bao, Jin-Ke; Hadar, Ido; Spanopoulos, Ioannis; Malliakas, Christos D.; He, Yihui; Chung, Duck Young; Kwok, Wai-Kwong; Weiss, Emily A.; Dravid, Vinayak P.; Wolverton, Christopher; Kanatzidis, Mercouri G.","Antiferromagnetic Semiconductor BaFMn<sub>0.5</sub>Te with Unique Mn Ordering and Red Photoluminescence.","Journal of the American Chemical Society","2019","141","43","17421","17430","10.1021/jacs.9b09382","","x-ray","0.71073","MoKα","","0.077","0.0614","","","0.1689","0.1728","","","","5.36","5.36","4.67","","","","has coordinates","221046","2020-10-21","18:00:00",""
"4133771","21.6852","0.0016","79.711","0.006","26.2481","0.0019","90","","90","","90","","45371","6","100","2","100.15","","","","","","","","","7","C m m a","-C 2a 2","67","","","","- Bi1.07 Co3.5 K3.44 Li0.67 O131.08 P5 W30 -","- Bi1.04667 Co3.5 K3.44133 Li0.666667 O131.083 P5 W30 -","- Bi12.56 Co42 K41.296 Li8 O1573 P60 W360 -","12","0.75","","Chen, Linfeng; San, Khin A.; Turo, Michael J.; Gembicky, Milan; Fereidouni, Shelir; Kalaj, Mark; Schimpf, Alina M.","Tunable Metal Oxide Frameworks via Coordination Assembly of Preyssler-Type Molecular Clusters.","Journal of the American Chemical Society","2019","","","","","10.1021/jacs.9b10277","","x-ray","0.71073","MoKα","","0.0797","0.064","","","0.1416","0.1504","","","","","","1.146","","","","has coordinates,has disorder","245116","2020-10-21","18:00:00",""
"4133776","21.6853","0.0016","79.455","0.006","26.2348","0.0019","90","","90","","90","","45203","6","100","2","100.15","","","","","","","","","7","C m m a","-C 2a 2","67","","","","- Co3.57 K1.78 Li O125.11 P5 Sm1.04 W30 -","- Co3.65733 K1.77333 Li O125.111 P5 Sm1.04267 W30 -","- Co43.888 K21.28 Li12 O1501.33 P60 Sm12.512 W360 -","12","0.75","","Chen, Linfeng; San, Khin A.; Turo, Michael J.; Gembicky, Milan; Fereidouni, Shelir; Kalaj, Mark; Schimpf, Alina M.","Tunable Metal Oxide Frameworks via Coordination Assembly of Preyssler-Type Molecular Clusters.","Journal of the American Chemical Society","2019","","","","","10.1021/jacs.9b10277","","x-ray","0.71073","MoKα","","0.1081","0.0897","","","0.1924","0.2033","","","","","","1.173","","","","has coordinates,has disorder","245121","2020-10-21","18:00:00",""
"4304833","19.9227","0.0008","21.9105","0.0008","22.6668","0.0009","90","","90","","90","","9894.4","0.7","273","2","273","2","","","","","","","","7","C m m a","-C 2a 2","67","","","","- C40 H44 Ag2 N8 O66 P2 W18 -","- C164 H64 Ag8 N32 O264 P8 W72 -","- C164 H64 Ag8 N32 O264 P8 W72 -","1","0.0625","","Jingquan Sha; Jun Peng; Yaqan Lan; Zhongmin Su; Haijun Pang; Aixiang Tian; Pengpeng Zhang; Min Zhu","pH-Dependent Assembly of Hybrids Based on Wells-Dawson POM/Ag Chemistry","Inorganic Chemistry","2008","47","","5145","5153","10.1021/ic702407y","","","0.71073","MoKα","","0.0767","0.0539","","","0.1778","0.1961","","","","","","0.994","","","","has coordinates","179086","2020-10-21","18:00:00",""
"4308329","11.5192","0.0018","7.4977","0.0012","3.9607","0.0006","90","","90","","90","","342.08","0.09","173","2","173","2","","","","","","","","4","C m m a","-C 2a 2","67","NH4-H2PO2","","","- H6 N O2 P -","- H6 N O2 P -","- H24 N4 O8 P4 -","4","0.25","","Simona Marincean; Radu Custelcean; Robin S. Stein; James E. Jackson","Structural Reinvestigation of Ammonium Hypophosphite: Was Dihydrogen Bonding Observed Long Ago?","Inorganic Chemistry","2005","44","","45","48","10.1021/ic048657z","","","0.71073","MoKα","","0.0205","0.0198","","","0.0608","0.0611","","","","","","1.237","","","","has coordinates","179121","2020-10-21","18:00:00",""
"4316891","21.853","0.004","22.857","0.005","6.5543","0.0013","90","","90","","90","","3273.8","1.1","293","2","293","2","","","","","","","","4","C m m a","-C 2a 2","67","","","","- Gd1.25 K1.25 O7.5 Si2.5 -","- Gd1.25 K1.25 O7.5 Si2.5 -","- Gd20 K20 O120 Si40 -","16","1","","Xinguang Zhao; Jiyang Li; Peng Chen; Yi Li; Qingxin Chu; Xiaoyang Liu; Jihong Yu; Ruren Xu","New Lanthanide Silicates Based on Anionic Silicate Chain, Layer, and Framework Prepared under High-Temperature and High-Pressure Conditions","Inorganic Chemistry","2010","49","","9833","9838","10.1021/ic1006154","","","0.71073","MoKα","","0.0435","0.0358","","","0.1066","0.1105","","","","","","1.058","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4321942","14.175","0.001","21.298","0.002","13.725","0.002","90","","90","","90","","4143.6","0.8","293","2","293","2","","","","","","","","7","C m m a","-C 2a 2","67","","","","- C12 H12 K6 N12 O6 Se4 W4 -","- C12 K6.0002 N12 O6 Se4 W4 -","- C48 K24.0008 N48 O24 Se16 W16 -","4","0.25","","V. P. Fedin; I. V. Kalinina; D. G. Samsonenko; Y. V. Mironov; M. N. Sokolov; S. V. Tkachev; A. V. Virovets; N. V. Podberezskaya; M. R. J. Elsegood; W. Clegg; A. G. Sykes","Synthesis, Structure, and Properties of Molybdenum and Tungsten Cyano Complexes with Cuboidal M4(μ3-E4) (M = Mo, W; E = S, Se, Te) Cores","Inorganic Chemistry","1999","38","","1956","1965","10.1021/ic980956z","","","0.71069","MoKα","","0.1056","0.0473","","","0.1332","0.1558","","","","","","0.917","","","","has coordinates","179322","2020-10-21","18:00:00",""
"4324740","20.978","0.009","11.525","0.004","16.98","0.006","90","","90","","90","","4105","3","115","","115","","","","","","","","","5","C m m a","-C 2a 2","67","copper(II) o-phenylenebis(acetylacetonate) dimer, polymer with 1,2-bis(4-pyridyl)ethane, toluene solvate","catena(mu-(4,4'-bipyridine)bis(mu-(3,3'-(1,2-phenylene)- bis(2,4-pentanedionato)))dicopper) toluene solvate","","- C49 H48 Cu2 N2 O8 -","- C49 H45 Cu2 N2 O8 -","- C196 H180 Cu8 N8 O32 -","4","0.25","","Chandi Pariya; Frank R. Fronczek; Andrew W. Maverick","Bis(o-phenylenebis(acetylacetonato))dicopper(II): A Strained Copper(II) Dimer Exhibiting a Wide Range of Colors in the Solid State","Inorganic Chemistry","2011","50","","2748","2753","10.1021/ic101641r","","","0.71073","MoKα","","0.136","0.097","","","0.262","0.286","","","","","","1.589","","","","has coordinates,has disorder","176432","2020-10-21","18:00:00",""
"4329103","16.5175","0.0013","17.4347","0.0014","17.5012","0.0014","90","","90","","90","","5040","0.7","110","2","110","2","","","","","","","","7","C m m a","-C 2a 2","67","","","","- C38.75 H46 F8.5 N12 O9.5 Re2 S3.25 -","- C38.792 H46 F8.376 N12 O9.624 Re2 S3.208 -","- C155.168 H184 F33.504 N48 O38.496 Re8 S12.832 -","4","0.25","","Gina M. Chiarella; F. Albert Cotton; Naresh S. Dalal; Carlos A. Murillo; Zhenxing Wang; Mark D. Young","Direct Evidence from Electron Paramagnetic Resonance for Additional Configurations in Uncommon Paddlewheel Re27+ Units Surrounded by an Unsymmetrical Bicyclic Guanidinate","Inorganic Chemistry","2012","51","","5257","5263","10.1021/ic300169f","","","0.71073","MoKα","","0.0553","0.0481","","","0.1238","0.1275","","","","","","1.053","","","","has coordinates,has disorder","176467","2020-10-21","18:00:00",""
"4335133","7.228","0.003","18.267","0.008","17.157","0.007","90","","90","","90","","2265.3","1.6","100","2","100","2","","","","","","","","4","C m m a","-C 2a 2","67","","","","- C12 As2 O15 U2 -","- C12 As2 O15 U2 -","- C48 As8 O60 U8 -","4","0.25","","Pius O. Adelani; Ginger E. Sigmon; Peter C. Burns","Hybrid Uranyl Arsonate Coordination Nanocages","Inorganic Chemistry","2013","52","","6245","6247","10.1021/ic400827h","","","0.71073","MoKα","","0.0501","0.045","","","0.1453","0.1555","","","","","","1.606","","","","has coordinates","176432","2020-10-21","18:00:00",""
"4350797","12.10616","0.00002","18.56652","0.00003","8.521538","0.000015","90","","90","","90","","1915.38","0.006","293","2","293","2","","","","","","","","3","C m m a","-C 2a 2","67","beta-Zn7Sb2O12","","","- O12 Sb2 Zn7 -","- O12 Sb2 Zn7 -","- O96 Sb16 Zn56 -","8","0.5","","Betke, Ulf","Missing Piece in the Crystal Chemistry of Zn-Sb Secondary Phases in ZnO-Sb2O3-Bi2O3 Varistor Ceramics: Orthorhombic beta-Zn7Sb2O12. An Experimental and Theoretical Study of the Crystal Structure and Its Thermal and Vibrational Spectroscopic Characterization","Inorganic Chemistry","2021","60","","8640","","","powder diffraction","","1.392","CuKβ","","1.292","","","","","","","","1.244","","","","","","","has coordinates","267694","2021-07-22","13:32:10",""
"4502556","16.5122","0.0007","21.6214","0.0007","3.8322","0.0001","90","","90","","90","","1368.16","0.08","296","2","296","2","","","","","","","","7","C m m a","-C 2a 2","67","Cu(bpy)NbOF4.2H2O","","","- C10 H12 Cu F4 N2 Nb O3 -","- C10 H12 Cu F4 N2 Nb O3 -","- C40 H48 Cu4 F16 N8 Nb4 O12 -","4","0.25","","Lin, Haisheng; Maggard, Paul A.","Microporosity, Optical Bandgap Sizes, and Photocatalytic Activity of M(I)-Nb(V) (M = Cu, Ag) Oxyfluoride Hybrids","Crystal Growth & Design","2010","10","3","1323","","10.1021/cg9013625","","","0.71073","MoKα","","0.0448","0.0394","","","0.113","0.1182","","","","","","1.125","","","","has coordinates","176432","2020-10-21","18:00:00",""
"4503308","19.041","0.004","23.089","0.005","15.056","0.003","90","","90","","90","","6619","2","173","2","173","2","","","","","","","","5","C m m a","-C 2a 2","67","","","","- C55 H48 Cd5 N16 O23 -","- C55 H38 Cd5 N16 O23 -","- C220 H152 Cd20 N64 O92 -","4","0.25","","Lu, Wen-Guan; Jiang, Long; Feng, Xiao-Long; Lu, Tong-Bu","Four 3D Porous Metal−Organic Frameworks with Various Layered and Pillared Motifs","Crystal Growth & Design","2008","8","3","986","","10.1021/cg700979r","","","0.71073","MoKα","","0.1157","0.0954","","","0.2002","0.2113","","","","","","1.176","","","","has coordinates,has disorder","179564","2020-10-21","18:00:00",""
"4506903","14.2247","0.0005","32.481","0.003","15.5954","0.0009","90","","90","","90","","7205.6","0.8","100","2","100","2","","","","","","","","5","C m m a","-C 2a 2","67","","","","- C41 H47 N3 O18 Zn3 -","- C39 H39 N2 O18 Zn3 -","- C156 H156 N8 O72 Zn12 -","4","0.25","","Manos, Manolis J.; Moushi, Eleni E.; Papaefstathiou, Giannis S.; Tasiopoulos, Anastasios J.","New Zn2+Metal Organic Frameworks with Unique Network Topologies from the Combination of Trimesic Acid and Amino-Alcohols","Crystal Growth & Design","2012","12","11","5471","","10.1021/cg301047w","","","0.71073","MoKα","","0.1114","0.0884","","","0.2662","0.2758","","","","","","1.05","","","","has coordinates","179605","2020-10-21","18:00:00",""
"7011318","6.834","0.003","12.565","0.006","7.668","0.004","90","","90","","90","","658.4","0.5","295","2","295","2","","","","","","","","5","C m m a","-C 2a 2","67","","potassium hydroorotate","","- C5 H3 K N2 O4 -","- C5 H3 K N2 O4 -","- C20 H12 K4 N8 O16 -","4","0.25","","Somer Bekiroglu; Olof Kristiansson","Hydrogen-bonded neutral and anionic lamellar networks: Crystal structures of bis(O,O',O″-hydroorotato)disilver(I) dihydrate, potassium hydroorotate and rubidium hydroorotate. Ab initio calculations on orotic acid and the hydroorotate anion","J. Chem. Soc., Dalton Trans.","2002","","7","1330","1335","10.1039/b110386p","","","0.71073","MoKα","","0.1222","0.0794","","","0.2167","0.2616","","","","","","1.276","","","","has coordinates","179817","2020-10-21","18:00:00",""
"7011319","7.2007","0.001","12.7622","0.0018","7.7583","0.0011","90","","90","","90","","712.96","0.17","273","2","273","2","","","","","","","","5","C m m a","-C 2a 2","67","","Rubidiumhydroorotate","","- C5 H3 N2 O4 Rb -","- C5 H3 N2 O4 Rb -","- C20 H12 N8 O16 Rb4 -","4","0.25","","Somer Bekiroglu; Olof Kristiansson","Hydrogen-bonded neutral and anionic lamellar networks: Crystal structures of bis(O,O',O″-hydroorotato)disilver(I) dihydrate, potassium hydroorotate and rubidium hydroorotate. Ab initio calculations on orotic acid and the hydroorotate anion","J. Chem. Soc., Dalton Trans.","2002","","7","1330","1335","10.1039/b110386p","","","0.71073","MoKα","","0.0339","0.0262","","","0.0665","0.0681","","","","","","1.078","","","","has coordinates","179817","2020-10-21","18:00:00",""
"7060582","6.7668","0.0004","20.5244","0.0012","14.1899","0.0008","90","","90","","90","","1970.8","0.2","293","2","293","2","","","","","","","","5","C m m a","-C 2a 2","67","","","","- C18 H10 Cd N3 O6 -","- C18 H10 Cd N3 O6 -","- C72 H40 Cd4 N12 O24 -","4","0.25","","Kordestani, Nazanin; Amiri Rudbari, Hadi; Correia, Isabel; Valente, Andreia; Côrte-Real, Leonor; Islam, Mohammad Khairul; Micale, Nicola; Braun, Jason D.; Herbert, David E.; Tumanov, Nikolay; Wouters, Johan; Enamullah, Mohammed","Heteroleptic enantiopure Pd(ii)-complexes derived from halogen-substituted Schiff bases and 2-picolylamine: synthesis, experimental and computational characterization and investigation of the influence of chirality and halogen atoms on the anticancer activity","New Journal of Chemistry","2021","45","20","9163","9180","10.1039/D1NJ01491A","","","0.71073","MoKα","","0.0331","0.0322","","","0.0944","0.0951","","","","","","1.14","","","","has coordinates","266137","2021-06-05","19:20:48",""
"7060586","6.7629","0.0002","20.5483","0.0005","14.1909","0.0004","90","","90","","90","","1972.05","0.09","293","2","293","2","","","","","","","","5","C m m a","-C 2a 2","67","","","","- C18 H10 Cd N3 O6 -","- C18 H10 Cd N3 O6 -","- C72 H40 Cd4 N12 O24 -","4","0.25","","Kordestani, Nazanin; Amiri Rudbari, Hadi; Correia, Isabel; Valente, Andreia; Côrte-Real, Leonor; Islam, Mohammad Khairul; Micale, Nicola; Braun, Jason D.; Herbert, David E.; Tumanov, Nikolay; Wouters, Johan; Enamullah, Mohammed","Heteroleptic enantiopure Pd(ii)-complexes derived from halogen-substituted Schiff bases and 2-picolylamine: synthesis, experimental and computational characterization and investigation of the influence of chirality and halogen atoms on the anticancer activity","New Journal of Chemistry","2021","45","20","9163","9180","10.1039/D1NJ01491A","","","0.71073","MoKα","","0.034","0.0336","","","0.0966","0.0974","","","","","","1.155","","","","has coordinates","266137","2021-06-05","19:20:48",""
"7060588","6.7593","0.0002","20.5293","0.0007","14.1956","0.0005","90","","90","","90","","1969.83","0.11","293","2","293","2","","","","","","","","5","C m m a","-C 2a 2","67","","","","- C18 H10 Cd N3 O6 -","- C18 H10 Cd N3 O6 -","- C72 H40 Cd4 N12 O24 -","4","0.25","","Kordestani, Nazanin; Amiri Rudbari, Hadi; Correia, Isabel; Valente, Andreia; Côrte-Real, Leonor; Islam, Mohammad Khairul; Micale, Nicola; Braun, Jason D.; Herbert, David E.; Tumanov, Nikolay; Wouters, Johan; Enamullah, Mohammed","Heteroleptic enantiopure Pd(ii)-complexes derived from halogen-substituted Schiff bases and 2-picolylamine: synthesis, experimental and computational characterization and investigation of the influence of chirality and halogen atoms on the anticancer activity","New Journal of Chemistry","2021","45","20","9163","9180","10.1039/D1NJ01491A","","","0.71073","MoKα","","0.0319","0.0314","","","0.0956","0.0963","","","","","","1.103","","","","has coordinates","266137","2021-06-05","19:20:48",""
"7204356","6.949","0.002","17.398","0.006","7.903","0.003","90","","90","","90","","955.5","0.6","298","2","298","2","","","","","","","","6","C m m a","-C 2a 2","67","","","","- C0 H11 Al N0 O10 P2 -","- Al H7 O10 P2 -","- Al4 H28 O40 P8 -","4","0.25","","Li, Niu; Xiang, Shouhe","Hydrothermal synthesis and crystal structure of two novel aluminophosphites containing infinite Al‒O‒Al chainsElectronic supplementary information (ESI) available: XRD patterns and views of NKX-1 and NKX-4. See http://www.rsc.org/suppdata/jm/b2/b200507g/","Journal of Materials Chemistry","2002","12","5","1397","","10.1039/b200507g","","","0.71073","MoKα","","0.0626","0.0397","","","0.085","0.0918","","","","","","0.96","","","","has coordinates","180374","2020-10-21","18:00:00",""
"7211032","22.53","0.005","25.38","0.005","16.9","0.003","90","","90","","90","","9664","3","296","2","296","2","","","","","","","","4","C m m a","-C 2a 2","67","","","","- C40 H24 O32 Zr6 -","- C40 H24 O32 Zr6 -","- C160 H96 O128 Zr24 -","4","0.25","","Bon, Volodymyr; Senkovska, Irena; Weiss, Manfred S.; Kaskel, Stefan","Tailoring of network dimensionality and porosity adjustment in Zr- and Hf-based MOFs","CrystEngComm","2013","15","45","9572","","10.1039/c3ce41121d","","x-ray","0.88561","synchrotron","","0.1512","0.123","","","0.3064","0.3232","","","","","","1.527","","","","has coordinates","180441","2020-10-21","18:00:00",""
"7216431","6.7119","0.0007","24.876","0.003","14.0647","0.0017","90","","90","","90","","2348.3","0.5","150","2","150","2","","","","","","","","5","C m m a","-C 2a 2","67","","","","- C18 H10 Cd N5 O9.5 -","- C18 H10 Cd N5 O9.52 -","- C72 H40 Cd4 N20 O38.08 -","4","0.25","","Haldar, Ritesh; Bonakala, Satyanarayana; Kanoo, Prakash; Balasubramanian, Sundaram; Maji, Tapas Kumar","Two 3D metal‒organic frameworks of Cd(ii): modulation of structures and porous properties based on linker functionalities","CrystEngComm","2014","16","22","4877","","10.1039/c4ce00190g","","","0.71073","MoKα","","0.1062","0.0953","","","0.2257","0.241","","","","","","1.058","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7237064","12.783","0.003","41.28","0.008","8.161","0.0016","90","","90","","90","","4306.4","1.6","296","2","296","2","","","","","","","","5","C m m a","-C 2a 2","67","","","","- C13 H5 Mn N O4 -","- C13 H5 Mn N O4 -","- C208 H80 Mn16 N16 O64 -","16","1","","Su, Feng; Zhou, Cheng-Yong; Han, Chun; Wu, Lin-Tao; Wu, Xi; Sun, Long; Su, Jing; Feng, Si-Si; Lu, Li-Ping; Zhu, Miao-Li","Binuclear Mn2+ complexes of a biphenyltetracarboxylic acid with variable N-donor ligands: syntheses, structures, and magnetic properties","CrystEngComm","2018","20","13","1818","","10.1039/C8CE00058A","","","0.71073","MoKα","","0.0825","0.0682","","","0.2047","0.2418","","","","","","1.008","","","","has coordinates","236787","2020-10-21","18:00:00",""
"7702877","12.4256","0.0009","16.6809","0.0016","10.4993","0.001","90","","90","","90","","2176.2","0.3","213","2","213","2","","","","","","","","5","C m m a","-C 2a 2","67","Molybdenum(VI) oxide 2:1 complex with 4,9-bis(1,2,4-triazol-4- yl)diamantane Semihydrate","Molybdenum(VI) oxide 2:1 complex with 4,9-bis(1,2,4-triazol-4-yl)diamantane Semihydrate","","- C18 H23 Mo2 N6 O6.5 -","- C18 H22 Mo2 N6 O6.5 -","- C72 H88 Mo8 N24 O26 -","4","0.25","","Lysenko, Andrey B.; Senchyk, Ganna A.; Lincke, Jörg; Lässig, Daniel; Fokin, Andrey A.; Butova, Ekaterina D.; Schreiner, Peter R.; Krautscheid, Harald; Domasevitch, Konstantin V.","Metal oxide-organic frameworks (MOOFs), a new series of coordination hybrids constructed from molybdenum(VI) oxide and bitopic 1,2,4-triazole linkers.","Dalton transactions (Cambridge, England : 2003)","2010","39","17","4223","4231","10.1039/b922732f","","","0.71073","MoKα","","0.0305","0.023","","","0.0524","0.053","","","","","","0.919","","","","has coordinates","244083","2020-10-21","18:00:00",""
"7704087","18.94284","0.00014","18.83413","0.00012","9.13917","0.00006","90","","90","","90","","3260.6","0.04","100","1","100","1","","","","","","","","6","C m m a","-C 2a 2","67","","","","- C6 H36 Bi Cl3 I6 N6 -","- C6 H36 Bi Cl3 I6 N6 -","- C24 H144 Bi4 Cl12 I24 N24 -","4","0.25","","Zhang, Yi; Fadaei Tirani, Farzaneh; Pattison, Philip; Schenk-Joß, Kurt; Xiao, Zewen; Nazeeruddin, Mohammad Khaja; Gao, Peng","Zero-dimensional hybrid iodobismuthate derivatives: from structure study to photovoltaic application.","Dalton transactions (Cambridge, England : 2003)","2020","49","18","5815","5822","10.1039/d0dt00015a","","x-ray","0.6935","synchrotron","","0.0217","0.0217","","","0.0589","0.0589","","","","","","1.117","","","","has coordinates","252804","2020-10-21","18:00:00",""
"8103664","12.253","","7.014","","7.014","","90","","90","","90","","602.801","","","","","","","","","","","","","4","C m m a","-C 2a 2","67","","Ge (O H) (P O4)","","- Ge H O5 P -","- Ge O5 P -","- Ge8 O40 P8 -","8","0.5","","Mayer, H.; Voellenkle, H.","Die Kristallstruktur und Fehlordnung von Ge (O H) P O4","Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977)","1972","136","","387","401","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"9011587","7.97","","11.722","","4.374","","90","","90","","90","","408.638","","","","","","","","","","","","Johachido, North Korea","4","C m m a","-C 2a 2","67","","","Johachidolite","- Al B3 Ca O7 -","- Al B3 Ca O7 -","- Al4 B12 Ca4 O28 -","4","0.25","","Moore, P. B.; Araki, T.","Johachidolite, CaAl[B3O7], a borate with very dense atomic structure","Nature Physical Science","1972","240","","63","65","10.1038/physci240063a0","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:45",""
"9012694","5.6124","","5.6089","","4.9924","","90","","90","","90","","157.158","","","","2","","","","","","","","Synthetic","2","C m m a","-C 2a 2","67","","","Litharge","- O Pb -","- O Pb -","- O4 Pb4 -","4","0.25","","Boher, P.; Garnier, P.; Gavarri, J. R.; Hewat, A. W.","Monoxyde quadratique PbO alpha(I): Description de la transition structurale ferroelastique Method: Neutron Diffraction T = 2 K Locality: synthetic","Journal of Solid State Chemistry","1985","57","","343","350","10.1016/0022-4596(85)90197-5","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:48",""
"9012695","5.6112","","5.6091","","4.9935","","90","","90","","90","","157.164","","","","30","","","","","","","","Synthetic","2","C m m a","-C 2a 2","67","","","Litharge","- O Pb -","- O Pb -","- O4 Pb4 -","4","0.25","","Boher, P.; Garnier, P.; Gavarri, J. R.; Hewat, A. W.","Monoxyde quadratique PbO alpha(I): Description de la transition structurale ferroelastique Method: Neutron Diffraction T = 30 K Locality: synthetic","Journal of Solid State Chemistry","1985","57","","343","350","10.1016/0022-4596(85)90197-5","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:48",""
"9012696","5.6118","","5.6114","","4.9988","","90","","90","","90","","157.412","","","","77","","","","","","","","Synthetic","2","C m m a","-C 2a 2","67","","","Litharge","- O Pb -","- O Pb -","- O4 Pb4 -","4","0.25","","Boher, P.; Garnier, P.; Gavarri, J. R.; Hewat, A. W.","Monoxyde quadratique PbO alpha(I): Description de la transition structurale ferroelastique Method: Neutron Diffraction T = 77 K Locality: synthetic","Journal of Solid State Chemistry","1985","57","","343","350","10.1016/0022-4596(85)90197-5","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:48",""
"9012697","5.6253","","5.6253","","5.0259","","90","","90","","90","","159.04","","","","300","","","","","","","","Synthetic","2","C m m a","-C 2a 2","67","","","Litharge","- O Pb -","- O Pb -","- O4 Pb4 -","4","0.25","","Boher, P.; Garnier, P.; Gavarri, J. R.; Hewat, A. W.","Monoxyde quadratique PbO alpha(I): Description de la transition structurale ferroelastique Method: Neutron Diffraction T = 300 K Locality: synthetic","Journal of Solid State Chemistry","1985","57","","343","350","10.1016/0022-4596(85)90197-5","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:48",""
"9013388","7.967","","11.723","","4.3718","","90","","90","","90","","408.314","","","","","","","","","","","","Mogok district, Myanmar","4","C m m a","-C 2a 2","67","","","Johachidolite","- Al B3 Ca O7 -","- Al B3 Ca O7 -","- Al4 B12 Ca4 O28 -","4","0.25","","Kadiyski, M.; Armbruster, T.; Gunther, D.; Reusser, E.; Peretti, A.","Johachidolite, CaAl[B3O7], a mineralogical and structural peculiarity","European Journal of Mineralogy","2008","20","","965","973","10.1127/0935-1221/2008/0020-1824","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:49",""
"9017632","18.9506","","22.5045","","5.278","","90","","90","","90","","2250.93","","","","","","","","","","","","Eldor carbonatite complex, Labrador Trough, Quebec, Canada","9","C m m a","-C 2a 2","67","","","Magbasite","- Al0.1 Ba F6 Fe1.633 H2 K Mg6.267 O24 Si8 -","- Al0.1 Ba F6 Fe1.633 H2 K Mg6.267 O24 Si8 -","- Al0.4 Ba4 F24 Fe6.532 H8 K4 Mg25.068 O96 Si32 -","4","0.25","","Welch, M. D.; Mitchell, R. H.; Kampf, A. R.; Chakhmouradian; Smith, D.; Carter, M.","Crystal structure and topological affinities of magbasite, KBaFe3+Mg7Si8O22(OH)2F6: a trellis structure related to amphibole and carpholite","Mineralogical Magazine","2014","78","","29","45","","","","","","","","","","","","","","","","","","","","","","has coordinates","283960","2023-05-23","08:42:12",""