# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-01T15:55:28+02:00
# Query:
# SELECT data.*
# FROM
#  data 
# WHERE
#  (status is null or status != 'retracted') and
#  (sg LIKE 'P 42/n m c :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
"1000319","5.5063","0.0003","5.5063","0.0003","21.0295","0.0015","90","","90","","90","","637.6","","","","","","","","","","","","","4","P 42/n m c :2","-P 4ac 2a","137","","Tribarium bis(oxohexafluorotantalate)","","- Ba3 F12 O2 Ta2 -","- Ba3 F12 O2 Ta2 -","- Ba6 F24 O4 Ta4 -","2","0.125","","Crosnier-Lopez, M P; Laligand, Y; Fourquet, J L","A new oxyfluoride Ba~3~Ta~2~O~2~F~12~: structural approach","European Journal of Solid State Inorganic Chemistry","1993","30","","155","163","","","","","","","0.054","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1100481","11.469","0.006","11.469","0.006","14.379","0.007","90","","90","","90","","1891.38","","","","","","","","","","","","","7","P 42/n m c :2","-P 4ac 2a","137","","","","- C13 H38 Br4 Cl2 N4 P4 Zn4 -","- C88 H216 Br16 N16 P16 Zn16 -","- C176 H432 Br32 N32 P32 Zn32 -","2","0.125","","Krieger, Matthias; Harms, Klaus; Magull, Jörg; Dehnicke, Kurt","Phosphanimin- und Phosphaniminato-Komplexe des Zinks. Kristallstrukturen von [ZnCl~2~(Me~3~SiNP(CH~2~)~4~CMe~3~)]~2~, [ZnI~2~(Me~3~SiNPEt~3~)]~2~, [ZnI~2~{Me~2~Si(NPEt~3~)~2~}] und [ZnBr(NPMe~3~)]~4~·CH~2~Cl~2~ / Phosphaneimine and Phosphoraneiminato Complexes of Zinc. Crystal Structures of [ZnCl~2~(Me~3~SiNP(CH~2~)~4~CMe~3~)]~2~, [ZnI~2~(Me~3~SiNPEt~3~)]~2~, [Znl~2~{Me~2~Si(NPEt~3~)~2~}], and [ZnBr(NPMe~3~)]~4~·CH~2~Cl~2~","Zeitschrift für Naturforschung, B: A Journal of Chemical Sciences","1997","52","2","243","250","10.1515/znb-1997-0218","","","","","","","","","","","","","","","","","","","","","has coordinates","177075","2020-10-21","18:00:00",""
"1511608","5.06","","5.06","","7.12","","90","","90","","90","","182.298","","","","","","","","","","","","","3","P 42/n m c :2","-P 4ac 2a","137","","Ce Co4 B4","","- B4 Ce Co4 -","- B4 Ce Co4 -","- B8 Ce2 Co8 -","2","0.125","","Kuz'ma, Yu.B.; Bilonizhko, N.S.","Crystal structure of the compound Ce Co4 B4 and its analogs","Kristallografiya","1971","16","","1030","1032","","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1511719","5.097","","5.097","","7.037","","90","","90","","90","","182.817","","","","","","","","","","","","","3","P 42/n m c :2","-P 4ac 2a","137","","U Co4 B4","","- B4 Co4 U -","- B4 Co4 U -","- B8 Co8 U2 -","2","0.125","","Val'ovka, I.P.; Kuz'ma, Yu.B.","Uranium - (iron, cobalt, nickel) - boron system","Izvestiya Akademii Nauk SSSR, Neorganicheskie Materialy","1978","14","","469","472","","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1514570","31.601","0.004","31.601","0.004","10.671","0.003","90","","90","","90","","10656","4","120","1","120","1","","","","","","","","6","P 42/n m c :2","-P 4ac 2a","137","","","","- C47 H53 La O2 P3 Se6 -","- C44 H30 La O2 P3 Se6 -","- C352 H240 La8 O16 P24 Se48 -","8","0.5","","Jones, Matthew B.; Gaunt, Andrew J.; Gordon, John C.; Kaltsoyannis, Nikolas; Neu, Mary P.; Scott, Brian L.","Uncovering f-element bonding differences and electronic structure in a series of 1 : 3 and 1 : 4 complexes with a diselenophosphinate ligand","Chemical Science","2013","4","3","1189","","10.1039/c2sc21806b","","","0.71073","MoKα","","0.093","0.0831","","","0.184","0.1857","","","","","","2.384","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514572","31.4695","0.0018","31.4695","0.0018","10.6442","0.0012","90","","90","","90","","10541.3","1.5","120","1","120","1","","","","","","","","6","P 42/n m c :2","-P 4ac 2a","137","","","","- C47 H53 Nd O2 P3 Se6 -","- C44 H46 Nd O2 P3 Se6 -","- C352 H368 Nd8 O16 P24 Se48 -","8","0.5","","Jones, Matthew B.; Gaunt, Andrew J.; Gordon, John C.; Kaltsoyannis, Nikolas; Neu, Mary P.; Scott, Brian L.","Uncovering f-element bonding differences and electronic structure in a series of 1 : 3 and 1 : 4 complexes with a diselenophosphinate ligand","Chemical Science","2013","4","3","1189","","10.1039/c2sc21806b","","","0.71073","MoKα","","0.0521","0.0381","","","0.0732","0.076","","","","","","1.346","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515016","18.1726","0.0003","18.1726","0.0003","7.0372","0.0002","90","","90","","90","","2323.99","0.09","123","2","123","2","","","","","","","synthesis as described","6","P 42/n m c :2","-P 4ac 2a","137","","","","- C24 H28 Cl8 I4 N8 O8 -","- C24 H28 Cl8 I4 N8 O8 -","- C48 H56 Cl16 I8 N16 O16 -","2","0.125","","Raatikainen, Kari; Rissanen, Kari","Breathing molecular crystals: halogen- and hydrogen-bonded porous molecular crystals with solvent induced adaptation of the nanosized channels","Chemical Science","2012","3","4","1235","","10.1039/c2sc00997h","","x-ray","0.71073","MoKα","","0.0491","0.0428","","","0.0981","0.1007","","","","","","1.23","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1521071","10.521","","10.521","","16.866","","90","","90","","90","","1866.92","","","","","","","","","","","","","4","P 42/n m c :2","-P 4ac 2a","137","","((Pd (N H3)4)3 (Pd (N H3)3 Cl)2) Cl8","","- Cl10 H54 N18 Pd5 -","- Cl10 H52 N18 Pd5 -","- Cl20 H104 N36 Pd10 -","2","0.125","","Gromilov, S.A.; Virovets, A.V.; Baidina, I.A.; Tatarchuk, V.V.; Druzhinina, I.A.","Crystal structure of (Pd (N H3)4)3 (Pd (N H3)3 Cl)2 Cl8","Zhurnal Strukturnoi Khimii (Issue-No. from 1981)","1999","40","","777","781","","","","","","","","","","","","","","","","","","","","","","has coordinates","186594","2020-10-21","18:00:00",""
"1521988","18.229","","18.229","","6.157","","90","","90","","90","","2045.95","","","","","","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","Tl Te","","- Te Tl -","- Te Tl -","- Te32 Tl32 -","32","2","","Stoewe, K.","The phase transition of Tl Te: crystal structure","Journal of Solid State Chemistry","2000","149","","123","132","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1523196","8.1546","","8.1546","","5.7218","","90","","90","","90","","380.485","","","","","","","","","","","","","3","P 42/n m c :2","-P 4ac 2a","137","","Pb2 F2 O","","- F2 O Pb2 -","- F2 O Pb2 -","- F8 O4 Pb8 -","4","0.25","","Aurivillius, B.","X-ray studies of lead oxide fluoride and related compounds","Chemica Scripta","1976","10","","156","158","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1525706","3.5948","","3.5948","","5.1824","","90","","90","","90","","66.97","","","","","","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","Zr O2","","- O2 Zr -","- O2 Zr -","- O4 Zr2 -","2","0.125","","Bouvier, P.; Djurado, E.; Lucazeau, G.; Le Bihan, T.","High-pressure structural evolution of undoped tetragonal nanocrystalline zirconia","Physical Review, Serie 3. B - Condensed Matter (18,1978-)","2000","62","","8731","8737","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1527536","13.23","","13.23","","4.728","","90","","90","","90","","827.556","","","","","","","","","","","","","3","P 42/n m c :2","-P 4ac 2a","137","","Li5 Tl O4","","- Li5 O4 Tl -","- Li5 O4 Tl -","- Li40 O32 Tl8 -","8","0.5","","Hoppe, R.; Panek, P.","Zur Kenntnis von Li5 Tl O4","Zeitschrift fuer Anorganische und Allgemeine Chemie","1971","381","","129","139","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1530298","6.985","","6.985","","11.865","","90","","90","","90","","578.896","","","","","","","","","","","","","4","P 42/n m c :2","-P 4ac 2a","137","","K4 U O2 (P O4)2","","- K4 O10 P2 U -","- K4 O10 P2 U -","- K8 O20 P4 U2 -","2","0.125","","Linde, S.A.; Gorbunova, Yu.E.; Lavrov, A.V.","Crystal structure of K4 U O2 (P O4)2","Zhurnal Neorganicheskoi Khimii","1980","25","","1992","1994","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1533050","4.6836","","4.6836","","6.5707","","90","","90","","90","","144.136","","","","","","","","","","","","","3","P 42/n m c :2","-P 4ac 2a","137","","K (B D4)","","- B D4 K -","- B D4 K -","- B2 D8 K2 -","2","0.125","","Renaudin, G.; Gomes, S.; Keller, L.; Hagemann, H.; Yvon, K.","Structural and spectroscopic studies on the alkali borohydrides M B H4 (M = Na, K, Rb, Cs)","Journal of Alloys Compd.","2004","375","","98","106","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1533766","3.59","","3.59","","5.16","","90","","90","","90","","66.503","","","","","","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","Zr0.88 O1.78","","- O1.78 Zr0.88 -","- O1.78 Zr0.88 -","- O3.56 Zr1.76 -","2","0.125","","Bhagwat, M.; Ramaswamy, V.","Synthesis of nanocrystalline zirconia by amorphous citrate route: structural and thermal (HTXRD) studies","Materials Research Bulletin","2004","39","","1627","1640","","","","","","","","","","","","","","","","","","","","","","has coordinates","160041","2020-10-21","18:00:00",""
"1533857","14.9375","","14.9375","","5.8071","","90","","90","","90","","1295.73","","","","","","","","","","","","","3","P 42/n m c :2","-P 4ac 2a","137","","Pd8.24 Ni30.76 P16","","- Ni30.76 P16 Pd8.24 -","- Ni30.76 P16 Pd8.24 -","- Ni61.52 P32 Pd16.48 -","2","0.125","","Vennstrom, M.; Howing, J.; Gustafsson, T.; Andersson, Y.","The crystal structures of Pd Ni2 P and Pd8 Ni31 P16","Journal of Solid State Chemistry","2004","177","","1449","1455","","","","","","","","","","","","","","","","","","","","","","has coordinates","160143","2020-10-21","18:00:00",""
"1534619","6.651","","6.651","","4.814","","90","","90","","90","","212.951","","","","","","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","","","- Nb4 O5 -","- Nb4 O5 -","- Nb8 O10 -","2","0.125","","Arakcheeva, A.V.","Crystal structure of a new niobium oxide Nb4O5.","Kristallografiya","1992","37","","589","597","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"1536616","26.5285","","26.5285","","15.0463","","90","","90","","90","","10589","","","","","","","","","","","","","5","P 42/n m c :2","-P 4ac 2a","137","","Li18 Na4 ((Na (H2 O))4 (U O2)4 (O H)2 (Si W10 O36)4) (H2 O)58.92","","- Na8 O216.92 Si4 U4 W40 -","- Na8 O216.92 Si4 U4 W40 -","- Na16 O433.84 Si8 U8 W80 -","2","0.125","","Kim Kee-Chan; Pope, M.T.; Gaunt, A.","New heteropolytungstates incorporating dioxouranium(VI). Derivatives of alpha-(Si W9 O34)(10-), alpha-(As W9 O33)(9-), gamma-(Si W10 O36)(8-) and (As4 W40 O140)(28-)","Journal of Cluster Science","2002","13","","423","436","","","","","","","","","","","","","","","","","","","","","","has coordinates","164396","2020-10-21","18:00:00",""
"1539831","3.5916","","3.5916","","5.179","","90","","90","","90","","66.807","","","","","","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","Zr O2","","- O2 Zr -","- O2 Zr -","- O4 Zr2 -","2","0.125","","Bondars, B.Ya.; Frey, F.; Heidemane, G.; Grabis, J.; Schneider, J.; Laschke, K.; Boysen, H.","Powder diffraction investigations of plasma sprayed zirconia","Journal of Materials Science","1995","30","","1621","1625","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1539991","8.0785","","8.0785","","11.3966","","90","","90","","90","","743.767","","","","","","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","Zn3 P2","","- P2 Zn3 -","- P2 Zn3 -","- P16 Zn24 -","8","0.5","","Zanin, I.E.; Aleinikova, K.B.; Afanas'ev, M.M.; Antipin, M. Yu.","Structure of Zn3 P2","Zhurnal Strukturnoi Khimii (Issue-No. from 1981)","2004","45","","889","892","","","","","","","","","","","","","","","","","","","","","","has coordinates","169120","2020-10-21","18:00:00",""
"1542062","11.193","","11.193","","9.48","","90","","90","","90","","1187.69","","","","","","","","","","","","","3","P 42/n m c :2","-P 4ac 2a","137","","Sr Cr2 O7","","- Cr2 O7 Sr -","- Cr2 O7 Sr -","- Cr16 O56 Sr8 -","8","0.5","","Wilhelmi, K.A.","The crystal structure of strontium dichromate, Sr Cr2 O7","Arkiv foer Kemi","1967","26","","149","156","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1554216","31.8272","0.0003","31.8272","0.0003","27.8945","0.0008","90","","90","","90","","28256.3","0.9","293","2","293","2","","","","","","","","5","P 42/n m c :2","-P 4ac 2a","137","","","","- C39 H25 Cu1.5 N2.5 O6 -","- C39 H25.5 Cu1.5 N2.5 O6 -","- C624 H408 Cu24 N40 O96 -","16","1","","Chen, Dong-Hui; Zhuo, Chao; Wen, Yue-Hong; Lin, Ling; Zhang, Yu-Xiao; Hu, Sheng-Min; Fu, Rui-Biao; Wu, Xin-Tao","Porous metal‒organic frameworks based on 3,6-bis(4-benzoic acid)-N-(4-benzoic acid)carbazole for HPLC separation of small organic molecules","Materials Chemistry Frontiers","2018","2","8","1508","","10.1039/C8QM00147B","","","1.54178","CuKα","","0.1159","0.0985","","","0.326","0.3548","","","","","","1.098","","","","has coordinates,has disorder","237030","2020-10-21","18:00:00",""
"1564475","7.8752","0.0003","7.8752","0.0003","25.283","0.002","90","","90","","90","","1568.02","0.15","293","2","293","2","","","","","","","","4","P 42/n m c :2","-P 4ac 2a","137","","","","- In2.6 S2 Se6 Sn1.4 -","- In2.6 S2 Se6 Sn1.4 -","- In5.2 S4 Se12 Sn2.8 -","2","0.125","","Yu, Ji-Ming; Cai, Ting; Ma, Zhong-Jie; Wang, Fei; Wang, Huan; Yu, Ji-Peng; Xiao, Lu-Lu; Cheng, Fang-Fang; Xiong, Wei-Wei","Using thiol-amine solvent mixture to prepare main group heterometallic chalcogenides","Inorganica Chimica Acta","2020","509","","119698","","10.1016/j.ica.2020.119698","","","0.71073","MoKα","","0.1142","0.063","","","0.1705","0.1967","","","","","","1.003","","","","has coordinates,has disorder","268319","2021-08-31","08:41:39",""
"1566641","6.21","","6.21","","5.73","","90","","90","","90","","220.972","","","","","","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","ice VI","","","- D2 O -","- D2 O -","- D20 O10 -","10","0.625","","Kuhs, W. F.; Ahsbahs, H.; Londono, D.; Finney, J. L.","In-situ crystal growth and neutron four-circle diffractometry under high pressure","Physica B: Condensed Matter","1989","","","684","","","","","","","","","","","","","","","","","","","","","","","has coordinates","273835","2022-03-20","05:49:16",""
"1566659","6.1812","0.0005","6.1812","0.0005","5.698","0.0004","90","","90","","90","","217.7","0.03","","","","","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","ice VI","","","- D2 O -","- D2 O -","- D20 O10 -","10","0.625","","Kuhs, W.F.; Finney, J.L.; Vettier, C.; Bliss, D.V.","Structure and hydrogen ordering in ices VI, VII, and VIII by neutron powder diffraction","The Journal of Chemical Physics","1984","81","","3612","","","","","","","","0.103","","","","","","","","","","","","","","","has coordinates","273855","2022-03-21","04:20:03",""
"1566660","6.2446","0.00006","6.2446","0.00006","5.76203","0.0001","90","","90","","90","","224.691","0.005","","","","","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","ice VI","","","- D2 O -","- D2 O -","- D20 O10 -","10","0.625","","Komatsu, K.; Noritake, F.; Machida, S.; Sano-Furukawa, A.; Hattori, T.; Yamane, R.; Kagi, H.","Partially ordered state of ice XV","Scientific Reports","2016","6","","28920","","","","","","","","","","","","","","","","","","","","","","","has coordinates","273856","2022-03-21","04:53:10",""
"1567090","21.57","0.003","21.57","0.003","6.7","0.0013","90","","90","","90","","3117.3","0.9","293","2","293","2","","","","","","","","4","P 42/n m c :2","-P 4ac 2a","137","","","","- C12 H6 Ga O5 -","- C12 H6 Ga O5 -","- C96 H48 Ga8 O40 -","8","0.5","","Samperisi, Laura; Zou, Xiaodong; Huang, Zhehao","How to get maximum structure information from anisotropic displacement parameters obtained by three-dimensional electron diffraction: an experimental study on metal–organic frameworks","IUCrJ","2022","9","4","","","10.1107/S2052252522005632","","","0.0251","","","0.2065","0.188","","","0.4609","0.4714","","","","","","1.71","","","","has coordinates","275938","2022-06-09","02:12:41",""
"1567346","6.1732","0.0003","6.1732","0.0003","5.6881","0.0005","90","","90","","90","","216.76","0.02","293","3","293","3","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","","","- H2 O -","- H2 O -","- H20 O10 -","10","0.625","","Chodkiewicz, Michal L.; Gajda, Roman; Lavina, Barbara; Tkachev, Sergey; Prakapenka, Vitali B.; Dera, Przemyslaw; Wozniak, Krzysztof","Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement","IUCrJ","2022","9","5","","","10.1107/S2052252522006662","","x-ray","0.27552","synchrotron","","0.0632","0.0334","","","0.065","0.083","","","","","","1.4392","","","","has coordinates","276901","2022-07-23","04:17:50",""
"1567347","6.1732","0.0003","6.1732","0.0003","5.6881","0.0005","90","","90","","90","","216.76","0.02","293","3","293","3","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","","","- H2 O -","- H2 O -","- H20 O10 -","10","0.625","","Chodkiewicz, Michal L.; Gajda, Roman; Lavina, Barbara; Tkachev, Sergey; Prakapenka, Vitali B.; Dera, Przemyslaw; Wozniak, Krzysztof","Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement","IUCrJ","2022","9","5","","","10.1107/S2052252522006662","","x-ray","0.27552","synchrotron","","0.0607","0.0306","","","0.06","0.0785","","","","","","1.3912","","","","has coordinates","276901","2022-07-23","04:17:51",""
"1567348","6.1732","0.0003","6.1732","0.0003","5.6881","0.0005","90","","90","","90","","216.76","0.02","293","3","293","3","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","","","- H2 O -","- H2 O -","- H20 O10 -","10","0.625","","Chodkiewicz, Michal L.; Gajda, Roman; Lavina, Barbara; Tkachev, Sergey; Prakapenka, Vitali B.; Dera, Przemyslaw; Wozniak, Krzysztof","Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement","IUCrJ","2022","9","5","","","10.1107/S2052252522006662","","x-ray","0.27552","synchrotron","","0.0611","0.031","","","0.0617","0.0789","","","","","","1.3986","","","","has coordinates","276901","2022-07-23","04:17:51",""
"1567349","6.1711","0.0003","6.1711","0.0003","5.6747","0.0005","90","","90","","90","","216.11","0.02","293","3","293","3","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","","","- H2 O -","- H2 O -","- H20 O10 -","10","0.625","","Chodkiewicz, Michal L.; Gajda, Roman; Lavina, Barbara; Tkachev, Sergey; Prakapenka, Vitali B.; Dera, Przemyslaw; Wozniak, Krzysztof","Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement","IUCrJ","2022","9","5","","","10.1107/S2052252522006662","","x-ray","0.50014","synchrotron","","0.0207","0.02","","","0.0593","0.0596","","","","","","1.3806","","","","has coordinates","276901","2022-07-23","04:17:51",""
"1567350","6.1711","0.0003","6.1711","0.0003","5.6747","0.0005","90","","90","","90","","216.11","0.02","293","2","293","2","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","","","- H2 O -","- H2 O -","- H20 O10 -","10","0.625","","Chodkiewicz, Michal L.; Gajda, Roman; Lavina, Barbara; Tkachev, Sergey; Prakapenka, Vitali B.; Dera, Przemyslaw; Wozniak, Krzysztof","Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement","IUCrJ","2022","9","5","","","10.1107/S2052252522006662","","x-ray","0.50014","synchrotron","","0.0783","0.0776","","","0.1468","0.1485","","","","","","0.9361","","","","has coordinates","276901","2022-07-23","04:17:51",""
"1567351","6.1918","0.0004","6.1918","0.0004","5.7067","0.0004","90","","90","","90","","218.79","0.03","293","2","293","2","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","","","- H2 O -","- H2 O -","- H20 O10 -","10","0.625","","Chodkiewicz, Michal L.; Gajda, Roman; Lavina, Barbara; Tkachev, Sergey; Prakapenka, Vitali B.; Dera, Przemyslaw; Wozniak, Krzysztof","Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement","IUCrJ","2022","9","5","","","10.1107/S2052252522006662","","x-ray","0.56087","AgKα","","0.029","0.0152","","","0.022","0.0255","","","","","","0.9287","","","","has coordinates","276901","2022-07-23","04:17:51",""
"1567352","6.1918","0.0004","6.1918","0.0004","5.7067","0.0004","90","","90","","90","","218.79","0.03","293","2","293","2","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","","","- H2 O -","- H2 O -","- H20 O10 -","10","0.625","","Chodkiewicz, Michal L.; Gajda, Roman; Lavina, Barbara; Tkachev, Sergey; Prakapenka, Vitali B.; Dera, Przemyslaw; Wozniak, Krzysztof","Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement","IUCrJ","2022","9","5","","","10.1107/S2052252522006662","","x-ray","0.56087","AgKα","","0.03","0.0159","","","0.0231","0.0265","","","","","","0.9349","","","","has coordinates","276901","2022-07-23","04:17:51",""
"1567353","6.1737","0.0005","6.1737","0.0005","5.6843","0.0003","90","","90","","90","","216.65","0.03","293","3","293","2","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","","","- H2 O -","- H2 O -","- H20 O10 -","10","0.625","","Chodkiewicz, Michal L.; Gajda, Roman; Lavina, Barbara; Tkachev, Sergey; Prakapenka, Vitali B.; Dera, Przemyslaw; Wozniak, Krzysztof","Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement","IUCrJ","2022","9","5","","","10.1107/S2052252522006662","","x-ray","0.56087","AgKα","","0.0441","0.0296","","","0.0588","0.0709","","","","","","1.1654","","","","has coordinates","276901","2022-07-23","04:17:51",""
"1567354","6.1737","0.0005","6.1737","0.0005","5.6843","0.0003","90","","90","","90","","216.65","0.03","293","2","293","2","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","","","- H2 O -","- H2 O -","- H20 O10 -","10","0.625","","Chodkiewicz, Michal L.; Gajda, Roman; Lavina, Barbara; Tkachev, Sergey; Prakapenka, Vitali B.; Dera, Przemyslaw; Wozniak, Krzysztof","Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement","IUCrJ","2022","9","5","","","10.1107/S2052252522006662","","x-ray","0.56087","AgKα","","0.0452","0.0306","","","0.0624","0.0751","","","","","","1.1553","","","","has coordinates","276901","2022-07-23","04:17:51",""
"1567355","6.1665","0.0003","6.1665","0.0003","5.6756","0.0004","90","","90","","90","","215.82","0.02","293","2","293","2","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","","","- H2 O -","- H2 O -","- H20 O10 -","10","0.625","","Chodkiewicz, Michal L.; Gajda, Roman; Lavina, Barbara; Tkachev, Sergey; Prakapenka, Vitali B.; Dera, Przemyslaw; Wozniak, Krzysztof","Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement","IUCrJ","2022","9","5","","","10.1107/S2052252522006662","","x-ray","0.56087","AgKα","","0.0339","0.0162","","","0.0255","0.0289","","","","","","1.0567","","","","has coordinates","276901","2022-07-23","04:17:51",""
"1567356","6.1665","0.0003","6.1665","0.0003","5.6756","0.0004","90","","90","","90","","215.82","0.02","293","2","293","2","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","","","- H2 O -","- H2 O -","- H20 O10 -","10","0.625","","Chodkiewicz, Michal L.; Gajda, Roman; Lavina, Barbara; Tkachev, Sergey; Prakapenka, Vitali B.; Dera, Przemyslaw; Wozniak, Krzysztof","Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement","IUCrJ","2022","9","5","","","10.1107/S2052252522006662","","x-ray","0.56087","AgKα","","0.0347","0.0171","","","0.0261","0.0294","","","","","","1.0414","","","","has coordinates","276901","2022-07-23","04:17:51",""
"2005652","8.962","0.002","8.962","0.002","15.439","0.003","90","","90","","90","","1240","0.5","293","2","293","2","","","","","","","","5","P 42/n m c :2","-P 4ac 2a","137","","Bis(tetraethylammonium)-tetrachloromercurate","","- C16 H40 Cl4 Hg N2 -","- C16 H40 Cl4 Hg N2 -","- C32 H80 Cl8 Hg2 N4 -","2","0.125","MD1004","Mahoui, A.; Lapasset, J.; Moret, J.; Saint Grégoire, P.","Bis(tetraethylammonium) Tetrachlorometallates, [(C~2~H~5~)~4~N]~2~[<i>M</i>Cl~4~], where <i>M</i> = Hg, Cd, Zn","Acta Crystallographica Section C","1996","52","11","2671","2674","10.1107/S010827019600666X","","","0.7107","MoKα","","0.1181","0.0299","","0.0862","0.0676","","","","0.886","1.033","1.033","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2005653","9.034","0.002","9.034","0.002","15.297","0.003","90","","90","","90","","1248.4","0.5","293","2","293","2","","","","","","","","5","P 42/n m c :2","-P 4ac 2a","137","","Bis(tetraethylammonium)-tetrachlorocadamate","","- C16 H40 Cd Cl4 N2 -","- C16 H40 Cd Cl4 N2 -","- C32 H80 Cd2 Cl8 N4 -","2","0.125","MD1004","Mahoui, A.; Lapasset, J.; Moret, J.; Saint Grégoire, P.","Bis(tetraethylammonium) Tetrachlorometallates, [(C~2~H~5~)~4~N]~2~[<i>M</i>Cl~4~], where <i>M</i> = Hg, Cd, Zn","Acta Crystallographica Section C","1996","52","11","2671","2674","10.1107/S010827019600666X","","","0.71069","MoKα","","0.118","0.0389","","0.1028","0.0883","","","","0.755","1.034","1.034","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2005654","9.0147","0.001","9.0147","0.001","14.964","0.002","90","","90","","90","","1216","0.3","293","2","293","2","","","","","","","","5","P 42/n m c :2","-P 4ac 2a","137","","Bis(tetraethylammonium)-tetrachlorozincate","","- C16 H40 Cl4 N2 Zn -","- C16 H42 Cl4 N2 Zn -","- C32 H84 Cl8 N4 Zn2 -","2","0.125","MD1004","Mahoui, A.; Lapasset, J.; Moret, J.; Saint Grégoire, P.","Bis(tetraethylammonium) Tetrachlorometallates, [(C~2~H~5~)~4~N]~2~[<i>M</i>Cl~4~], where <i>M</i> = Hg, Cd, Zn","Acta Crystallographica Section C","1996","52","11","2671","2674","10.1107/S010827019600666X","","","1.5418","CuKα","","0.0688","0.0599","","0.1924","0.1841","","","","1.12","1.195","1.195","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2018884","5.292","","5.292","","7.379","","90","","90","","90","","206.651","","","","","","","","","","","","","3","P 42/n m c :2","-P 4ac 2a","137","","Er Rh4 B4","","- B4 Er Rh4 -","- B4 Er Rh4 -","- B8 Er2 Rh8 -","2","0.125","","Takei, H.; Iwasaki, H.; Watanabe, Y.","Structure of the Primitive Tetragonal Er Rh4 B4","Acta Crystallographica C (39,1983-)","1984","40","","1644","1646","","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103470","8.7863","0.0005","8.7863","0.0005","12.334","0.003","90","","90","","90","","952.2","0.2","200","1","200","1","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","mercuric iodide","","","- Hg I2 -","- Hg I2 -","- Hg8 I16 -","8","0.5","BK0119","Hostettler, Marc; Birkedal, Henrik; Schwarzenbach, Dieter","The structure of orange HgI~2~. I. Polytypic layer structure","Acta Crystallographica Section B","2002","58","6","903","913","10.1107/S010876810201618X","","","0.71073","MoKα","","0.066","0.066","","","0.133","0.133","","","","","","1.066","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2106050","10.483","","10.483","","6.381","","90","","90","","90","","701.229","","","","","","","","","","","","","3","P 42/n m c :2","-P 4ac 2a","137","","(As C F3)4","","- C4 As4 F12 -","- C4 As4 F12 -","- C8 As8 F24 -","2","0.125","","Mandel, N.; Donohue, J.","The Molecular and Crystal Structure of Trifluoromethylarsenic Tetramer (As C F3)4","Acta Crystallographica B (24,1968-38,1982)","1971","27","","476","480","","","","","","","","","","","","","","","","","","","","","","has coordinates","141029","2020-10-21","18:00:00",""
"2202040","7.2187","0.0009","7.2187","0.0009","10.4639","0.0013","90","","90","","90","","545.27","0.12","295","2","295","2","","","","","","","","4","P 42/n m c :2","-P 4ac 2a","137","hexaaquamagnesium(II) bis(hypophosphite)","hexaaquamagnesium(II) bis(hypophosphite)","","- H16 Mg O10 P2 -","- H16 Mg O10 P2 -","- H32 Mg2 O20 P4 -","2","0.125","MG6022","Kuratieva, Natalia V.; Naumova, Marina I.; Naumov, Dmitry Yu.; Podberezskaya, Nina V.","A new polymorph of hexaaquamagnesium(II) bis(hypophosphite)","Acta Crystallographica Section E","2003","59","6","i89","i91","10.1107/S160053680300758X","","","0.71073","MoKα","","0.0677","0.0209","","","0.0379","0.0481","","","","","","0.739","","","","has coordinates,has Fobs","176774","2020-10-21","18:00:00",""
"2300255","6.186","0.0008","6.186","","5.7157","0.0016","90","","90","","90","","218.72","0.07","","","","","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","","","- D10 O5 -","- D10 O5 -","- D20 O10 -","2","0.125","","Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Knight, K. S.; Marshall, W. G.; Tucker, M. G.; Fernandez-Alonso, F.","Phase behaviour and thermoelastic properties of perdeuterated ammonia hydrate and ice polymorphs from 0 to 2GPa","Journal of Applied Crystallography","2009","42","5","846","866","10.1107/S0021889809027897","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"4001254","8.7184","0.0011","8.7184","0.0011","15.171","0.003","90","","90","","90","","1153.2","0.3","298","","298","","","","","","","","","4","P 42/n m c :2","-P 4ac 2a","137","tbfe4al9si6","","","- Al9 Fe4 Si6 Tb -","- Al9 Fe4 Si6 Tb -","- Al36 Fe16 Si24 Tb4 -","4","0.25","","Sieve, Bradley; Gray, Danielle L.; Henning, Robert; Bakas, Thomas; Schultz, Arthur J.; Kanatzidis, Mercouri G.","Al Flux Synthesis of the Oxidation-Resistant Quaternary Phase REFe4Al9Si6(RE = Tb, Er)","Chemistry of Materials","2008","20","19","6107","","10.1021/cm801554d","","","0.71073","MoKα","","0.0219","0.0202","","","0.0505","0.051","","","","","","1.273","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4001255","8.7184","0.0011","8.7184","0.0011","15.171","0.003","90","","90","","90","","1153.2","0.3","298","","298","","","","","","","","","4","P 42/n m c :2","-P 4ac 2a","137","tbfe4al9si6","","","- Al9 Fe4 Si6 Tb -","- Al9 Fe4 Si6 Tb -","- Al36 Fe16 Si24 Tb4 -","4","0.25","","Sieve, Bradley; Gray, Danielle L.; Henning, Robert; Bakas, Thomas; Schultz, Arthur J.; Kanatzidis, Mercouri G.","Al Flux Synthesis of the Oxidation-Resistant Quaternary Phase REFe4Al9Si6(RE = Tb, Er)","Chemistry of Materials","2008","20","19","6107","","10.1021/cm801554d","","neutron","","neutron","","0.0493","0.0401","","","0.0915","0.0959","","","","","","1.046","","","","has coordinates","178377","2020-10-21","18:00:00",""
"4001256","8.6882","0.0012","8.6882","0.0012","15.115","0.003","90","","90","","90","","1141","0.3","298","","298","","","","","","","","","4","P 42/n m c :2","-P 4ac 2a","137","ErFe4Al9Si6","","","- Al9 Er Fe4 Si6 -","- Al9 Er Fe4 Si6 -","- Al36 Er4 Fe16 Si24 -","4","0.25","","Sieve, Bradley; Gray, Danielle L.; Henning, Robert; Bakas, Thomas; Schultz, Arthur J.; Kanatzidis, Mercouri G.","Al Flux Synthesis of the Oxidation-Resistant Quaternary Phase REFe4Al9Si6(RE = Tb, Er)","Chemistry of Materials","2008","20","19","6107","","10.1021/cm801554d","","","0.71073","MoKα","","0.0256","0.0255","","","0.0656","0.0657","","","","","","1.351","","","","has coordinates","178377","2020-10-21","18:00:00",""
"4030609","7.499","0.001","7.499","0.001","5.4057","0.0006","90","","90","","90","","303.99","0.07","","","293","","","","","","","","","3","P 42/n m c :2","-P 4ac 2a","137","","","","- Cd4 F6 O -","- Cd4 F6 O -","- Cd8 F12 O2 -","2","0.125","","Aftati, A.; Champarnaud-Mesjard, J.-C.; Frit, B.","Crystal structure of a new oxyfluoride, Cd4F6O : relations to the fluorite and the beta-Bi2O3 types","European Journal of Solid State and Inorganic Chemistry","1993","30","","1063","1073","","powder diffraction","x-ray","1.5418","CuKα","","","","","","","","","0.045","","","","","","","","has coordinates","178485","2020-10-21","18:00:00",""
"4103447","13.8256","0.0003","13.8256","0.0003","9.7767","0.0002","90","","90","","90","","1868.79","0.07","293","2","293","2","","","","","","","","6","P 42/n m c :2","-P 4ac 2a","137","","","","- C0 H0 Be2 K2 O24 Si6 -","- C7 Be2.30933 K2.66667 O25.3467 Si8.35733 -","- C21 Be6.928 K8 O76.04 Si25.072 -","3","0.1875","","Jennifer A. Armstrong; Mark T. Weller","Beryllosilicate Frameworks and Zeolites","Journal of the American Chemical Society","2010","132","","15679","15686","10.1021/ja106313p","","","0.71073","MoKα","","0.0693","0.0618","","","","0.1665","","","","","","0.961","","","","has coordinates","178780","2020-10-21","18:00:00",""
"4115252","19.623","0.003","19.623","0.003","24.818","0.005","90","","90","","90","","9556","3","143","2","143","2","","","","","","","","7","P 42/n m c :2","-P 4ac 2a","137","","","","- C62 H165 Cd6 In28 N12 O14 S61 -","- Cd6 In28 S54 -","- Cd12 In56 S108 -","2","0.125","","Weiping Su; Xiaoying Huang; Jing Li; Huaxiang Fu","Crystal of Semiconducting Quantum Dots Built on Covalently Bonded T5 [In28Cd6S54]-12: The Largest Supertetrahedral Cluster in Solid State","Journal of the American Chemical Society","2002","124","","12944","12945","10.1021/ja027830s","","","0.71073","MoKα","","0.1278","0.098","","","0.1866","0.1976","","","","","","1.459","","","","has coordinates","178923","2020-10-21","18:00:00",""
"4115621","16.2553","0.0007","16.2553","0.0007","15.0336","0.001","90","","90","","90","","3972.4","0.4","173","2","173","2","","","","","","","","3","P 42/n m c :2","-P 4ac 2a","137","","","","- C38 H60 O16 -","- C38 H52 O16 -","- C152 H208 O64 -","4","0.25","","Jerry L. Atwood; Leonard J. Barbour; Timothy J. Ness; Colin L. Raston; Paul L. Raston","A Well-Resolved Ice-like (H2O)8 Cluster in an Organic Supramolecular Complex","Journal of the American Chemical Society","2001","123","","7192","7193","10.1021/ja015757k","","","0.71073","MoKα","","0.084","0.0441","","","0.1096","0.1252","","","","","","0.948","","","","has coordinates","178927","2020-10-21","18:00:00",""
"4117202","24.394","0.002","24.394","0.002","8.659","0.0011","90","","90","","90","","5152.7","0.9","130","2","130","2","","","","","","","synthetic","5","P 42/n m c :2","-P 4ac 2a","137","Ni(II)F~28~DPP","5,10,15,20-tetrakis-(pentafluorophenyl)-2,3,7,8,12,13,17,18-octakis-(4- fluorophenyl)-porphinato nickel(II)","","- C122 H102 F28 N4 Ni -","- C127.28 H32 F28 N4 Ni -","- C254.56 H64 F56 N8 Ni2 -","2","0.125","","Daniel J. Nurco; Craig J. Medforth; Timothy P. Forsyth; Marilyn M. Olmstead; Kevin M. Smith","Conformational Flexibility in Dodecasubstituted Porphyrins","Journal of the American Chemical Society","1996","118","","10918","10919","10.1021/ja962164e","","","1.54178","CuKα","","0.0688","0.0538","","0.1562","0.1435","","","","0.914","0.95","0.95","","","","","has coordinates","178943","2020-10-21","18:00:00",""
"4120460","21.3517","0.0006","21.3517","0.0006","16.3004","0.0006","90","","90","","90","","7431.3","0.4","90","2","90","2","","","","","","","","4","P 42/n m c :2","-P 4ac 2a","137","","","","- C13 H12.25 N Te -","- C13 H12.25 N Te -","- C208 H196 N16 Te16 -","16","1","","Furuyama, Taniyuki; Satoh, Koh; Kushiya, Tomofumi; Kobayashi, Nagao","Design, Synthesis, and Properties of Phthalocyanine Complexes with Main-Group Elements Showing Main Absorption and Fluorescence beyond 1000 nm.","Journal of the American Chemical Society","2014","136","2","765","776","10.1021/ja411016f","","","1.54178","CuKα","","0.0691","0.065","","","0.2054","0.2118","","","","","","1.048","","","","has coordinates,has disorder","178981","2020-10-21","18:00:00",""
"4120994","8.7057","0.0004","8.7057","0.0004","12.7389","0.0009","90","","90","","90","","965.47","0.09","100","2","100","2","","","","","","","","4","P 42/n m c :2","-P 4ac 2a","137","","","","- Li10 P2 S12 Sn -","- Li10 P2 S12 Sn -","- Li20 P4 S24 Sn2 -","2","0.125","","Philipp Bron; Sebastian Johansson; Klaus Zick; Jörn Schmedt auf der Günne; Stefanie Dehnen; Bernhard Roling","Li10SnP2S12: An Affordable Lithium Superionic Conductor","Journal of the American Chemical Society","2013","135","","15694","15697","10.1021/ja407393y","","","0.71073","MoKα","","0.0543","0.0366","","","0.0904","0.0954","","","","","","0.916","","","","has coordinates","178986","2020-10-21","18:00:00",""
"4300727","21.5112","0.0017","21.5112","0.0017","27.171","0.003","90","","90","","90","","12573","2","153","2","153","2","","","","","","","","8","P 42/n m c :2","-P 4ac 2a","137","","","","- C8 H130 K17 Li11 O235 P8 Sn4 W48 -","- C8 K17 O235 P8 Sn4 W48 -","- C16 K34 O470 P16 Sn8 W96 -","2","0.125","","Hussain, Firasat; Kortz, Ulrich; Keita, Bineta; Nadjo, Louis","Tetrakis-Dimethyltin Containing Tungstophosphate [{Sn(CH~3~)~2~}~4~(H~2~P~4~W~24~O~92~)~2~]^28-^: First Evidence for Lacunary Preyssler Ion","Inorganic Chemistry","2006","","","","","10.1021/ic051990y","","","","","","","","","","","","","","","","","","","","","has coordinates","179045","2020-10-21","18:00:00",""
"4305991","25.89","0.004","25.89","0.004","9.08","0.0018","90","","90","","90","","6086.3","1.8","295","","295","","","","","","","","","3","P 42/n m c :2","-P 4ac 2a","137","","","","- O31 S6 Th3 -","- O31 S6 Th3 -","- O248 S48 Th24 -","8","0.5","","Richard E. Wilson; S. Skanthakumar; Karah E. Knope; Christopher L. Cahill; L. Soderholm","An Open-Framework Thorium Sulfate Hydrate with 11.5 Å Voids","Inorganic Chemistry","2008","47","","9321","9326","10.1021/ic800931f","","","0.71073","MoKα","","0.0643","0.0341","","","0.0853","0.099","","","","","","1.052","","","","has coordinates","179097","2020-10-21","18:00:00",""
"4309445","13.439","0.001","13.439","0.001","20.4214","0.001","90","","90","","90","","3688.2","0.4","240","2","240","2","","","","","","","","6","P 42/n m c :2","-P 4ac 2a","137","","","","- C64 H128 B4 Eu K2 O8 -","- C64 H128 B4 Eu K2 O8 -","- C128 H256 B8 Eu2 K4 O16 -","2","0.125","","Xuenian Chen; Soyoung Lim; Christine E. Plečnik; Shengming Liu; Bin Du; Edward A. Meyers; Sheldon G. Shore","Europium(II) and Ytterbium(II) Cyclic Organohydroborates with Agostic Interactions","Inorganic Chemistry","2005","44","","6052","6061","10.1021/ic050573i","","","0.71073","MoKα","","0.0641","0.0452","","","0.1383","0.1553","","","","","","1.057","","","","has coordinates","265253","2021-05-16","09:36:36",""
"4309446","13.3634","0.0001","13.3634","0.0001","20.2053","0.0001","90","","90","","90","","3608.27","0.04","473","2","473","2","","","","","","","","6","P 42/n m c :2","-P 4ac 2a","137","","","","- C64 H128 B4 K2 O8 Yb -","- C64 H128 B4 K2 O8 Yb -","- C128 H256 B8 K4 O16 Yb2 -","2","0.125","","Xuenian Chen; Soyoung Lim; Christine E. Plečnik; Shengming Liu; Bin Du; Edward A. Meyers; Sheldon G. Shore","Europium(II) and Ytterbium(II) Cyclic Organohydroborates with Agostic Interactions","Inorganic Chemistry","2005","44","","6052","6061","10.1021/ic050573i","","","0.71073","MoKα","","0.0715","0.0508","","","0.1569","0.1763","","","","","","1.007","","","","has coordinates","179132","2020-10-21","18:00:00",""
"4320810","13.007","0.002","13.007","0.002","11.581","0.002","90","","90","","90","","1959.3","0.5","200","2","200","2","","","","","","","","5","P 42/n m c :2","-P 4ac 2a","137","","","","- C6 H15 I Li N -","- C6 H15 I Li N -","- C48 H120 I8 Li8 N8 -","8","0.5","","C. Doriat; R. Köppe; E. Baum; G. Stösser; H. Köhnlein; H. Schnöckel","Molecular Lattice Fragment of LiI. Crystal Structure and ab Initio Calculations of [LiI(NEt3)]4","Inorganic Chemistry","2000","39","","1534","1537","10.1021/ic9903432","","","0.71069","MoKa","","0.0345","0.018","","0.0419","0.0349","","","","1.134","1.133","1.133","","","","","has coordinates,has disorder","179311","2020-10-21","18:00:00",""
"4326297","39.707","0.003","39.707","0.003","38.342","0.005","90","","90","","90","","60452","10","296","2","296","2","","","","","","","","5","P 42/n m c :2","-P 4ac 2a","137","","","","- C84 H54 Cu3 N6 O15 -","- C84 H48 Cu3 N6 O15 -","- C672 H384 Cu24 N48 O120 -","8","0.5","","Hiroyasu Furukawa; Yong Bok Go; Nakeun Ko; Young Kwan Park; Fernando J. Uribe-Romo; Jaheon Kim; Michael O'Keeffe; Omar M. Yaghi","Isoreticular Expansion of Metal-Organic Frameworks with Triangular and Square Building Units and the Lowest Calculated Density for Porous Crystals","Inorganic Chemistry","2011","50","","9147","9152","10.1021/ic201376t","","","0.71073","MoKα","","0.182","0.0592","","","0.1193","0.1556","","","","","","0.875","","","","has coordinates","198633","2020-10-21","18:00:00",""
"4331366","5.481","0.0002","5.481","0.0002","15.986","0.0006","90","","90","","90","","480.24","0.03","100","2","100","2","","","","","","","","3","P 42/n m c :2","-P 4ac 2a","137","Ba2ThS6","","","- Ba2 S6 Th -","- Ba2 S6 Th -","- Ba4 S12 Th2 -","2","0.125","","Adel Mesbah; Emilie Ringe; Sébastien Lebègue; Richard P. Van Duyne; James A. Ibers","Ba2An(S2)2S2 (An = U, Th): Syntheses, Structures, Optical, and Electronic Properties","Inorganic Chemistry","2012","51","","13390","13395","10.1021/ic302223m","","","0.71073","MoKα","","0.027","0.0187","","","0.0378","0.0401","","","","","","1.16","","","","has coordinates","179416","2020-10-21","18:00:00",""
"4331367","5.4145","0.0002","5.4145","0.0002","15.7322","0.0005","90","","90","","90","","461.22","0.03","100","2","100","2","","","","","","","","3","P 42/n m c :2","-P 4ac 2a","137","Ba2US6","","","- Ba2 S6 U -","- Ba2 S6 U -","- Ba4 S12 U2 -","2","0.125","","Adel Mesbah; Emilie Ringe; Sébastien Lebègue; Richard P. Van Duyne; James A. Ibers","Ba2An(S2)2S2 (An = U, Th): Syntheses, Structures, Optical, and Electronic Properties","Inorganic Chemistry","2012","51","","13390","13395","10.1021/ic302223m","","","0.71073","MoKα","","0.0183","0.0144","","","0.0339","0.0346","","","","","","1.651","","","","has coordinates","179416","2020-10-21","18:00:00",""
"4331453","7.503","","7.503","","10.784","","90","","90","","90","","607.085","","","","","","","","","","","","","4","P 42/n m c :2","-P 4ac 2a","137","","Zn (N H3)4 (B8 H8)","","- B8 H8 N4 Zn -","- B8 H8 N4 Zn -","- B16 H16 N8 Zn2 -","2","0.125","","Guggenberger, L.J.","The Crystal Structure of Tetraamminezinc Octahydrooctaborate(-2), Zn (N H3)4 (B8 H8)","Inorganic Chemistry","1969","8","","2771","2774","10.1021/ic50082a046","","","","","","","","","","","","","","","","","","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4335678","5.4488","0.0003","5.4488","0.0003","10.6428","0.0007","90","","90","","90","","315.98","0.03","100","2","100","2","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","Neptunium selenide","","","- Np2 Se5 -","- Np2 Se5 -","- Np4 Se10 -","2","0.125","","Geng Bang Jin; Yung-Jin Hu; Brian Bellott; S. Skanthakumar; Richard G. Haire; L. Soderholm; James A. Ibers","Reinvestigation of Np2Se5: A Clear Divergence from Th2S5 and Th2Se5 in Chalcogen-Chalcogen and Metal-Chalcogen Interactions","Inorganic Chemistry","2013","52","","9111","9118","10.1021/ic401384t","","","0.71073","MoKα","","0.0213","0.0188","","","0.0422","0.0428","","","","","","1.369","","","","has coordinates","179459","2020-10-21","18:00:00",""
"4337778","22.615","0.008","22.615","0.008","13.039","0.004","90","","90","","90","","6669","4","253","","253","2","","","","","","","","7","P 42/n m c :2","-P 4ac 2a","137","","","","- C64 H44 Br8 Cl4 Co4 N32 O16 -","- C64 H44 Br8 Cl4 Co4 N32 O16 -","- C128 H88 Br16 Cl8 Co8 N64 O32 -","2","0.125","","Wu, Shu-Qi; Wang, Yi-Tong; Cui, Ai-Li; Kou, Hui-Zhong","Toward Higher Nuclearity: Tetranuclear Cobalt(II) Metallogrid Exhibiting Spin Crossover.","Inorganic chemistry","2014","53","5","2613","2618","10.1021/ic402971a","","","0.71047","MoKα","","0.0985","0.0806","","","0.2296","0.2504","","","","","","1.124","","","","has coordinates","179480","2020-10-21","18:00:00",""
"4337779","22.639","0.003","22.639","0.003","12.961","0.003","90","","90","","90","","6643","2","153","2","153","2","","","","","","","","7","P 42/n m c :2","-P 4ac 2a","137","","","","- C74 H94 Br8 Cl4 Co4 N32 O31 -","- C64 H44 Br8 Cl4 Co4 N32 O16 -","- C128 H88 Br16 Cl8 Co8 N64 O32 -","2","0.125","","Wu, Shu-Qi; Wang, Yi-Tong; Cui, Ai-Li; Kou, Hui-Zhong","Toward Higher Nuclearity: Tetranuclear Cobalt(II) Metallogrid Exhibiting Spin Crossover.","Inorganic chemistry","2014","53","5","2613","2618","10.1021/ic402971a","","","0.71073","MoKα","","0.1164","0.0871","","","0.239","0.2623","","","","","","1.134","","","","has coordinates","179480","2020-10-21","18:00:00",""
"4338555","21.286","0.002","21.286","0.002","9.5157","0.0015","90","","90","","90","","4311.5","0.9","150","2","150","2","","","","","","","","8","P 42/n m c :2","-P 4ac 2a","137","","","","- C20 H36 Cl2 F12 N2 P2 Ru2 S8 -","- C20 H36 Cl2 F12 N2 P2 Ru2 S8 -","- C80 H144 Cl8 F48 N8 P8 Ru8 S32 -","4","0.25","","Adams, Harry; Costa, Paulo J.; Newell, Mike; Vickers, Steven J.; Ward, Michael D.; Félix, Vítor; Thomas, Jim A.","Mixed Valence Creutz‒Taube Ion Analogues Incorporating Thiacrowns: Synthesis, Structure, Physical Properties, and Computational Studies","Inorganic Chemistry","2009","48","12","5584","5584","10.1021/ic900536a","","","0.71073","MoKα","","0.0962","0.0659","","","0.1852","0.2008","","","","","","0.95","","","","has coordinates,has disorder","209992","2020-10-21","18:00:00",""
"4338825","9.7105","0.0007","9.7105","0.0007","13.7183","0.0011","90","","90","","90","","1293.55","0.17","100","","100","","","","","","","","","3","P 42/n m c :2","-P 4ac 2a","137","","","","- Ir6 Sn16 Yb6.572 -","- Ir6 Sn16 Yb6.572 -","- Ir12 Sn32 Yb13.144 -","2","0.125","","Peter, Sebastian C.; Subbarao, Udumula; Rayaprol, Sudhindra; Martin, Joshua B.; Balasubramanian, Mahalingam; Malliakas, Christos D.; Kanatzidis, Mercouri G.","Flux Growth of Yb6.6Ir6Sn16 Having Mixed-Valent Ytterbium.","Inorganic chemistry","2014","53","13","6615","6623","10.1021/ic500204t","","x-ray","0.71073","MoKα","","0.0699","0.0636","","","0.1499","0.1568","","","","3.11","3.11","3.11","","","","has coordinates","176432","2020-10-21","18:00:00",""
"4339092","13.1105","0.0019","13.1105","0.0019","5.4401","0.0011","90","","90","","90","","935.1","0.3","293","2","293","2","","","","","","","","3","P 42/n m c :2","-P 4ac 2a","137","","","","- Au2 In2 K0.73 -","- Au2 In2 K0.73 -","- Au16 In16 K5.84 -","8","0.5","","Li, Bin; Corbett, John D.","Different cation arrangements in Au-In networks. Syntheses and structures of six intermetallic compounds in alkali-metal-Au-In systems.","Inorganic chemistry","2007","46","15","6022","6028","10.1021/ic700519c","","","0.71073","MoKα","","0.0941","0.0494","","","0.0904","0.1046","","","","","","0.989","","","","has coordinates","179493","2020-10-21","18:00:00",""
"4339093","13.3051","0.0019","13.3051","0.0019","5.4597","0.0011","90","","90","","90","","966.5","0.3","293","2","293","2","","","","","","","","3","P 42/n m c :2","-P 4ac 2a","137","","","","- Au2 In2 Rb0.66 -","- Au2 In2 Rb0.66 -","- Au16 In16 Rb5.28 -","8","0.5","","Li, Bin; Corbett, John D.","Different cation arrangements in Au-In networks. Syntheses and structures of six intermetallic compounds in alkali-metal-Au-In systems.","Inorganic chemistry","2007","46","15","6022","6028","10.1021/ic700519c","","","0.71073","MoKα","","0.1403","0.0484","","","0.093","0.1122","","","","","","0.855","","","","has coordinates","179493","2020-10-21","18:00:00",""
"4339094","13.4104","0.0019","13.4104","0.0019","5.367","0.0011","90","","90","","90","","965.2","0.3","293","2","293","2","","","","","","","","3","P 42/n m c :2","-P 4ac 2a","137","","","","- Au2 Cs0.65 In2 -","- Au2 Cs0.656 In2 -","- Au16 Cs5.248 In16 -","8","0.5","","Li, Bin; Corbett, John D.","Different cation arrangements in Au-In networks. Syntheses and structures of six intermetallic compounds in alkali-metal-Au-In systems.","Inorganic chemistry","2007","46","15","6022","6028","10.1021/ic700519c","","","0.71073","MoKα","","0.0696","0.0363","","","0.0794","0.0833","","","","","","1.211","","","","has coordinates","179493","2020-10-21","18:00:00",""
"4344132","6.7575","","6.7575","","4.8818","","90","","90","","90","","222.922","","","","","","","","","","","","","3","P 42/n m c :2","-P 4ac 2a","137","","Li7 (V N4)","","- Li7 N4 V -","- Li7 N4 V -","- Li14 N8 V2 -","2","0.125","","Niewa, R.; Zherebtsov, D.; Hu, Z.","Polymorphism of heptalithium nitridovanadate(V) Li7 (V N4)","Inorganic Chemistry","2003","42","","2538","2544","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"4503959","17.749","0.004","17.749","0.004","6.895","0.002","90","","90","","90","","2172.1","0.9","293","2","293","2","","","","","","","","5","P 42/n m c :2","-P 4ac 2a","137","","","","- C24 H16 N4 O23 Pb4 -","- C24 H16 N4 O22.96 Pb4 -","- C48 H32 N8 O45.92 Pb8 -","2","0.125","","Zhao, Ya-Hui; Xu, Hong-Bin; Shao, Kui-Zhan; Xing, Yan; Su, Zhong-Min; Ma, Jian-Fang","Syntheses, Characterization, and Luminescent Properties of Three 3D Lead−Organic Frameworks with 1D Channels","Crystal Growth & Design","2007","7","3","513","","10.1021/cg060535p","","","0.71073","MoKα","","0.0667","0.0393","","","0.1001","0.1062","","","","","","0.995","","","","has coordinates","179574","2020-10-21","18:00:00",""
"4515447","16.3087","0.0008","16.3087","0.0008","6.4947","0.0003","90","","90","","90","","1727.42","0.14","120","","120","","","","","","","","","6","P 42/n m c :2","-P 4ac 2a","137","","","","- C6 H3 Cd N2 Na O4 -","- C6 H3 Cd N2 Na O4 -","- C48 H24 Cd8 N16 Na8 O32 -","8","0.5","","Liu, Ruilan; Liu, Yaru; Yu, Shihang; Yang, Chenglin; Li, Zifeng; Li, Gang","A Highly Proton-Conductive 3D Ionic Cadmium-Organic Framework for Ammonia and Amines Impedance Sensing.","ACS applied materials & interfaces","2019","11","1","1713","1722","10.1021/acsami.8b18891","","","0.71073","MoKα","","0.0501","0.0442","","","0.1104","0.1145","","","","","","1.147","","","","has coordinates,has disorder","225601","2020-10-21","18:00:00",""
"7006257","10.4583","0.0003","10.4583","0.0003","13.6296","0.0008","90","","90","","90","","1490.75","0.11","293","2","293","2","","","","","","","","5","P 42/n m c :2","-P 4ac 2a","137","","","","- C5 H3 Mn N5 O2.25 -","- C5 H3 Mn N5 O2.25 -","- C40 H24 Mn8 N40 O18 -","8","0.5","","Sengupta, Oindrila; Chakrabarty, Rajesh; Mukherjee, Partha Sarathi","Dual role of azide in the formation of a 3D coordination polymer containing bridging 5-pyrimidinecarboxylate.","Dalton transactions (Cambridge, England : 2003)","2007","","40","4514","4516","10.1039/b711346c","","","0.71073","MoKα","","0.0342","0.0273","","","0.0756","0.0802","","","","","","1.048","","","","has coordinates","176432","2020-10-21","18:00:00",""
"7011132","12.3036","0.0008","12.3036","0.0008","16.455","0.001","90","","90","","90","","2490.9","0.3","293","","293","","","","","","","","","5","P 42/n m c :2","-P 4ac 2a","137","","","","- C20.5 H33 Cl P2 Pt -","- C20.5 H33 Cl P2 Pt -","- C82 H132 Cl4 P8 Pt4 -","4","0.25","","Michael I. Bruce; Karine Costuas; Jean-François Halet; Ben C. Hall; Paul J. Low; Brian K. Nicholson; Brian W. Skelton; Allan H. White","Preparation of buta-1,3-diynyl complexes of platinum(II) and their use in the construction of neutral molecular squares: synthesis, structural and theoretical characterisation of cyclo-{Pt(μ-CCCC)(dppe)}4 and related chemistry","J. Chem. Soc., Dalton Trans.","2002","","3","383","398","10.1039/b107929h","","","0.71073","MoKα","","0.032","0.017","","0.036","","0.034","","","1.234","","","1.366","","","","has coordinates","176432","2020-10-21","18:00:00",""
"7013181","12.207","0.002","12.207","0.002","16.112","0.006","90","","90","","90","","2400.9","1.1","293","2","293","2","","","","","","","","7","P 42/n m c :2","-P 4ac 2a","137","","","","- C14 H32 N2 O P2 Pt S2 -","- C14 H32 N2 O P2 Pt S2 -","- C56 H128 N8 O4 P8 Pt4 S8 -","4","0.25","","Kim, Yong-Joo; Han, Jin-Taek; Kang, Seok; Han, Won Seok; Lee, Soon W.","Reactivity of di(azido)bis(phosphine) complexes of Ni(ii), Pd(ii) and Pt(ii) toward organic isothiocyanates: synthesis, structures, and properties of bis(tetrazole-thiolato) and bis(isothiocyanato) complexes","Dalton Transactions","2003","","17","3357","","10.1039/b305341p","","","0.71073","MoKα","","0.0805","0.0397","","","0.0814","0.0962","","","","","","1.017","","","","has coordinates","179835","2020-10-21","18:00:00",""
"7015320","15.808","0.003","15.808","0.003","11.932","0.002","90","","90","","90","","2981.7","0.9","153","2","153","2","","","","","","","","6","P 42/n m c :2","-P 4ac 2a","137","","","","- C28 H61 N16 Ni6 O32.5 S4 -","- C28 H61 N16 Ni6 O32.5 S4 -","- C56 H122 N32 Ni12 O65 S8 -","2","0.125","","Tandon, Santokh S.; Dul, Marie-Claire; Lee, John L.; Dawe, Louise N.; Anwar, Muhammad U.; Thompson, Laurence K.","Complexes of ditopic carbo- and thio-carbohydrazone ligands‒mononuclear, 1D chain, dinuclear and tetranuclear examples.","Dalton transactions (Cambridge, England : 2003)","2011","40","14","3466","3475","10.1039/c0dt01487g","","","0.71075","MoKα","","0.0417","0.0417","","","0.1175","0.1175","","","","","","1.166","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7022635","9.6822","0.0003","9.6822","0.0003","7.4882","0.0006","90","","90","","90","","701.98","0.06","298","2","298","2","","","","","","","","5","P 42/n m c :2","-P 4ac 2a","137","","","","- C H2 Co N4 O -","- C H Co N4 O -","- C8 H8 Co8 N32 O8 -","8","0.5","","Yao, Ru-Xin; Qin, Ying-Lian; Ji, Fang; Zhao, Yan-Fei; Zhang, Xian-Ming","Triangle, square and delta-chain based cobalt tetrazolate magnets.","Dalton transactions (Cambridge, England : 2003)","2013","42","18","6611","6618","10.1039/c3dt32539c","","","0.71073","MoKα","","0.0415","0.0359","","","0.1091","0.1134","","","","","","1.144","","","","has coordinates","179931","2020-10-21","18:00:00",""
"7033816","20.777","0.005","20.777","0.005","13.715","0.005","90","0.005","90","0.005","90","0.005","5921","3","293","2","293","2","","","","","","","","5","P 42/n m c :2","-P 4ac 2a","137","","","","- C62 H54 Cu5 N23 O6 -","- C62 H54 Cu5 N23 O6 -","- C248 H216 Cu20 N92 O24 -","4","0.25","","Song, Bai-Qiao; Qin, Chao; Zhang, Yu-Teng; Wu, Xue-Song; Shao, Kui-Zhan; Su, Zhong-Min","The copper(i) metal azolate framework showing unusual coordination mode for the 1,2,4-triazole derivative and photocatalytic activity.","Dalton transactions (Cambridge, England : 2003)","2015","44","9","3954","3958","10.1039/c4dt03933e","","","0.71069","MoKα","","0.0944","0.0772","","","0.1875","0.1995","","","","","","1.001","","","","has coordinates","176432","2020-10-21","18:00:00",""
"7102341","33.6787","0.0003","33.6787","0.0003","11.173","0.0001","90","","90","","90","","12673","0.2","180","2","180","2","","","","","","","","5","P 42/n m c :2","-P 4ac 2a","137","","","","- C37 H87 Li3 N6 Si4 -","- C37 H81 Li3 N6 Si4 -","- C296 H648 Li24 N48 Si32 -","8","0.5","","Layfield, Richard A; García, Felipe; Hannauer, Julien; Humphrey, Simon M","Ansa-tris(allyl) complexes of alkali metals: tripodal analogues of cyclopentadienyl and ansa-metallocene ligands.","Chemical communications (Cambridge, England)","2007","","47","5081","5083","10.1039/b712285c","","","0.71073","MoKα","","0.1126","0.0901","","","0.2287","0.2419","","","","","","1.103","","","","has coordinates,has disorder","180125","2020-10-21","18:00:00",""
"7113016","17.7875","0.0002","17.7875","0.0002","32.8115","0.0008","90","","90","","90","","10381.4","0.3","150","2","150","2","","","","","","","","6","P 42/n m c :2","-P 4ac 2a","137","","","","- C96 H68 Co8 N8 O32 S2 -","- C96 H68 Co8 N8 O32 S2 -","- C192 H136 Co16 N16 O64 S4 -","2","0.125","","Hou, Lei; Zhang, Wei-Xiong; Zhang, Jie-Peng; Xue, Wei; Zhang, Yue-Biao; Chen, Xiao-Ming","An octacobalt cluster based, (3,12)-connected, magnetic, porous coordination polymer.","Chemical communications (Cambridge, England)","2010","46","34","6311","6313","10.1039/c0cc01106a","","","1.54178","CuKα","","0.1071","0.0585","","","0.1434","0.159","","","","","","0.961","","","","has coordinates,has disorder","180244","2020-10-21","18:00:00",""
"7114111","18.828","0.006","18.828","0.006","11.477","0.004","90","","90","","90","","4069","2","150","2","150","2","","","","","","","","7","P 42/n m c :2","-P 4ac 2a","137","","","","- C68 H88 Cu4 F24 N12 O4 P4 -","- C68 H88 Cu4 F24 N12 O4 P4 -","- C136 H176 Cu8 F48 N24 O8 P8 -","2","0.125","","Black, Daniel; Blake, Alexander J.; Finn, Rachel L.; Lindoy, Leonard F.; Nezhadali, Azizollah; Rougnaghi, Gholamhossein; Tasker, Peter A.; Schröder, Martin","Compartmental Schiff-base ligands as selective double-loaded extractants for copper(ii)Electronic supplementary information (ESI) available: synthetic and spectroscopic data. See http://www.rsc.org/suppdata/cc/b1/b109635b/","Chemical Communications","2002","","4","340","","10.1039/b109635b","","","0.71073","MoKα","","0.219","0.102","","0.281","0.216","","","","1.03","1.21","1.21","","","","","has coordinates,has disorder","180255","2020-10-21","18:00:00",""
"7114164","13.3084","0.0007","13.3084","0.0007","9.2055","0.0004","90","","90","","90","","1630.42","0.14","296.2","","","","","","","","","","","7","P 42/n m c :2","-P 4ac 2a","137","","","","- C22 H16 Br4 Cl4 Cu3 N4 S4 -","- C22 H16 Br4 Cl4 Cu3 N4 S4 -","- C44 H32 Br8 Cl8 Cu6 N8 S8 -","2","0.125","","Tanaka, Rika; Yano, Toshihiro; Nishioka, Takanori; Nakajo, Kunio; Breedlove, Brian K.; Kimura, Kentaro; Kinoshita, Isamu; Isobe, Kiyoshi","Thia-calix[n]pyridines, synthesis and coordination to Cu(i,ii) ions with both N and S donor atomsElectronic supplementary information (ESI) available: emission spectra of compound 1. See http://www.rsc.org/suppdata/cc/b2/b203540e/","Chemical Communications","2002","","16","1686","","10.1039/b203540e","","","0.7107","MoKα","","","0.0581","","","","0.1483","","","","","","1.977","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7203604","16.9297","0.0012","16.9297","0.0012","6.7285","0.0006","90","","90","","90","","1928.5","0.3","298","2","298","2","","","","","","","","6","P 42/n m c :2","-P 4ac 2a","137","","","","- C18 H19 Ag4 I4 N17 O12 -","- C18 H16 Ag4 I4 N17 O12 -","- C36 H32 Ag8 I8 N34 O24 -","2","0.125","","Lin, Chih-Yuan; Chan, Zhi-Kai; Yeh, Chun-Wei; Wu, Chia-Jun; Chen, Jhy-Der; Wang, Ju-Chun","Roles of I?I and Ag?I interactions on the self-assembly of Ag(i) complexes containing 2-amino-5-iodopyrimidine; formation of the unique Ag?I?I?Ag interaction","CrystEngComm","2006","8","11","841","","10.1039/b611044d","","","0.71073","MoKα","","0.032","0.0222","","","0.0466","0.0492","","","","","","1.04","","","","has coordinates","180367","2020-10-21","18:00:00",""
"7206894","40.284","0.006","40.284","0.006","17.66","0.003","90","","90","","90","","28659","8","173","2","173","2","","","","","","","","5","P 42/n m c :2","-P 4ac 2a","137","","","","- C102 H84 Cu3 N2 O21 -","- C103 H84.2404 Cu3 N2 O21 -","- C824.002 H673.923 Cu24 N16 O168 -","8","0.5","","Yu, Jin-Tao; Sun, Junliang; Huang, Zhi-Tang; Zheng, Qi-Yu","A novel 1D independent metal‒organic nanotube based on cyclotriveratrylene ligand","CrystEngComm","2012","14","1","112","","10.1039/c1ce05316g","","","0.71073","MoKα","","0.1259","0.1006","","","0.2562","0.2742","","","","","","1.137","","","","has coordinates","180399","2020-10-21","18:00:00",""
"7208875","16.178","0.0002","16.178","0.0002","6.8377","0.0002","90","","90","","90","","1789.62","0.06","293","2","293","2","","","","","","","","5","P 42/n m c :2","-P 4ac 2a","137","","","","- C7 H8 Cd N2 O5 -","- C7 Cd N2 O5 -","- C56 Cd8 N16 O40 -","8","0.5","","Zhai, Quan-Guo; Zeng, Rong-Rong; Li, Shu-Ni; Jiang, Yu-Cheng; Hu, Man-Cheng","Alkyl substituents introduced into novel d10-metalimidazole-4,5-dicarboxylate frameworks: synthesis, structure diversities and photoluminescence properties","CrystEngComm","2013","15","5","965","","10.1039/c2ce26063h","","","0.71073","MoKα","","0.0572","0.045","","","0.1309","0.1378","","","","","","1.056","","","","has coordinates","180419","2020-10-21","18:00:00",""
"7210301","22.7772","0.0016","22.7772","0.0016","12.8156","0.0018","90","","90","","90","","6648.7","1.1","293","2","293","2","","","","","","","","5","P 42/n m c :2","-P 4ac 2a","137","","","","- C14 H7 Mn2 O10 S2 -","- C14 H7 Mn2 O10 S2 -","- C112 H56 Mn16 O80 S16 -","8","0.5","","Tan, Yan-Xi; He, Yan-Ping; Zhang, Ying; Zheng, Yan-Jun; Zhang, Jian","Solvent controlled assembly of four Mn(ii)-2,5-thiophenedicarboxylate frameworks with rod-packing architectures and magnetic properties","CrystEngComm","2013","15","30","6009","","10.1039/c3ce40677f","","","0.71073","MoKα","","0.1448","0.1221","","","0.3106","0.3353","","","","","","1.097","","","","has coordinates","180434","2020-10-21","18:00:00",""
"7219084","22.2398","0.0001","22.2398","0.0001","12.301","0.0001","90","","90","","90","","6084.18","0.06","100","2","100","2","","","","","","","","6","P 42/n m c :2","-P 4ac 2a","137","","","","- C22 H29.5 Mg2 N2.5 O12 S2 -","- C14 H7 Mg2 O10 S2 -","- C112 H56 Mg16 O80 S16 -","8","0.5","","Song, Ying; Feng, Mei-Ling; Wu, Zhao-Feng; Huang, Xiao-Ying","Solvent-assisted construction of diverse Mg-TDC coordination polymers","CrystEngComm","2015","17","6","1348","","10.1039/C4CE02288B","","","1.54178","CuKα","","0.0323","0.0308","","","0.0898","0.0917","","","","","","1.013","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7221271","7.7206","","7.7206","","5.637","","90","","90","","90","","336.008","","","","","","","","","","","","","3","P 42/n m c :2","-P 4ac 2a","137","","(Bi1.85 Zr0.15) O3.075","","- Bi1.85 O3.075 Zr0.15 -","- Bi1.85 O3.075 Zr0.15 -","- Bi7.4 O12.3 Zr0.6 -","4","0.25","","Abrahams, I.; Bush, A.J.; Chan, S.C.M.; Krok, F.; Wrobel, W.","Stabilisation and characterisation of a new betaIII-phase in Zr-doped Bi2 O3","Journal of Materials Chemistry","2001","11","","1715","1721","","","","","","","","","","","","","","","","","","","","","","has coordinates","146552","2020-10-21","18:00:00",""
"7227098","17.5317","0.0012","17.5317","0.0012","15.757","0.002","90","","90","","90","","4843.1","0.8","296","2","296","2","","","","","","","","6","P 42/n m c :2","-P 4ac 2a","137","NJU-Bai18","","","- C17 H11 Cl Co N2 O2 -","- C17 H11 Cl Co N2 O2 -","- C136 H88 Cl8 Co8 N16 O16 -","8","0.5","","Liu, Huiyan; Meng, Fei; Lu, Zhiyong; Bai, Junfeng","A S4N4-like [Co4(μ-Cl)4] based metal‒organic framework with sum topology and selective CO2 uptake","CrystEngComm","2016","18","47","9003","","10.1039/C6CE02047J","","","0.71073","MoKα","","0.0526","0.0472","","","0.1633","0.1679","","","","","","1.061","","","","has coordinates,has disorder","190092","2020-10-21","18:00:00",""
"7246434","7.285","0.0002","7.285","0.0002","19.7163","0.0005","90","","90","","90","","1046.37","0.05","301","2","301.61","","","","","","","","","4","P 42/n m c :2","-P 4ac 2a","137","","","","- Cl Ga Na2 S2 -","- Cl Ga Na2 S2 -","- Cl8 Ga8 Na16 S16 -","8","0.5","","Berseneva, Anna A.; Klepov, Vladislav V.; Tisdale, Hunter B.; zur Loye, Hans-Conrad","Flux-assisted polytypism in the [Na2Cl]GaQ2 heterolayered salt-inclusion chalcogenide family","CrystEngComm","2023","25","15","2307","2312","10.1039/D3CE00074E","","","0.71073","MoKα","","0.0207","0.019","","","0.0491","0.052","","","","","","1.132","","","","has coordinates","283213","2023-05-05","01:26:33",""
"7246437","7.5821","0.0002","7.5821","0.0002","20.4761","0.0005","90","","90","","90","","1177.13","0.05","299","2","299.08","","","","","","","","","5","P 42/n m c :2","-P 4ac 2a","137","","","","- Cl0.91 Ga I0.09 Na2 Se2 -","- Cl0.9075 Ga I0.0925 Na2 Se2 -","- Cl7.26 Ga8 I0.74 Na16 Se16 -","8","0.5","","Berseneva, Anna A.; Klepov, Vladislav V.; Tisdale, Hunter B.; zur Loye, Hans-Conrad","Flux-assisted polytypism in the [Na2Cl]GaQ2 heterolayered salt-inclusion chalcogenide family","CrystEngComm","2023","25","15","2307","2312","10.1039/D3CE00074E","","","0.71073","MoKα","","0.031","0.0166","","","0.0344","0.046","","","","","","1.171","","","","has coordinates","283213","2023-05-05","01:26:33",""
"7246929","9.2031","0.0009","9.2031","0.0009","14.662","0.002","90","","90","","90","","1241.8","0.2","340","","340","","","","","","","","","5","P 42/n m c :2","-P 4ac 2a","137","","","","- C14 H34 Cl6 Mn N2 -","- C14 H34 Cl6 Mn N -","- C28 H68 Cl12 Mn2 N2 -","2","0.125","","Zhang, Yinan; Cai, Zhuoer; Zhang, Xinyi; Xiao, Shiyue; Liu, Xianmin; Zhao, Yingyi; Hua, Xiu-Ni; Sun, Baiwang","Dielectric and optical properties of a new organic–inorganic hybrid phase transition material","CrystEngComm","2023","25","30","4284","4289","10.1039/D3CE00454F","","x-ray","0.71073","MoKα","","0.1212","0.0898","","","0.3186","0.3564","","","","","","1.4","","","","has coordinates,has disorder","286116","2023-09-05","19:42:38",""
"7703817","21.3392","0.0003","21.3392","0.0003","6.71422","0.00015","90","","90","","90","","3057.4","0.09","298","","298","","","","","","","","","3","P 42/n m c :2","-P 4ac 2a","137","","","","- C48 Ga4 O28 -","- C48 Ga4 O28 -","- C96 Ga8 O56 -","2","0.125","","Rabe, Timo; Pewe, Harm; Reinsch, Helge; Willhammar, Tom; Svensson Grape, Erik; Stock, Norbert","Influence of the substitution pattern of four naphthalenedicarboxylic acids on the structures and properties of group 13 metal-organic frameworks and coordination polymers.","Dalton transactions (Cambridge, England : 2003)","2020","49","15","4861","4868","10.1039/d0dt00387e","powder diffraction","x-ray","1.5406","CuKα","","","","","","","","","0.0572","2.74312","","","","","","","has coordinates","251660","2020-10-21","18:00:00",""
"7707584","18.2867","0.0006","18.2867","0.0006","22.1854","0.0008","90","","90","","90","","7418.9","0.4","100","2","100","2","","","","","","","","7","P 42/n m c :2","-P 4ac 2a","137","","","","- C48 H58 Cl4 K2 N8 O28 Ru8 -","- C48 H58 Cl4 K2 N8 O28 Ru8 -","- C192 H232 Cl16 K8 N32 O112 Ru32 -","4","0.25","","Cesari, Cristiana; Bortoluzzi, Marco; Femoni, Cristina; Iapalucci, Maria Carmela; Zacchini, Stefano","One-pot atmospheric pressure synthesis of [H<sub>3</sub>Ru<sub>4</sub>(CO)<sub>12</sub>]<sup/>.","Dalton transactions (Cambridge, England : 2003)","2021","50","27","9610","9622","10.1039/d1dt01517f","","","0.71073","MoKα","","0.0347","0.029","","","0.0505","0.0518","","","","","","1.259","","","","has coordinates","268730","2021-09-06","11:01:49",""
"7714826","22.5744","0.0009","22.5744","0.0009","12.3918","0.0007","90","","90","","90","","6314.9","0.5","173","","173","","","","","","","","","7","P 42/n m c :2","-P 4ac 2a","137","","","","- C72 H86 Br8 Cl4 N32 O29 Zn4 -","- C68 H60 Br8 Cl4 N32 O20 Zn4 -","- C136 H120 Br16 Cl8 N64 O40 Zn8 -","2","0.125","","Yuan, Juan; Lan, Hai-Rong; Xing, Ai-Ping; Zeng, Dai; Hao, Ya-Ting; Song, Jun-Ying; Lu, Jia-Xing; Zhang, Bin; Wang, Jing; Zhang, Zhen-Qiang","Novel tetranuclear grid-like Zn(II) complexes derived from dihydrazone pyrimidine derivatives as antitumor agents.","Dalton transactions (Cambridge, England : 2003)","2024","53","5","2193","2206","10.1039/d3dt02833j","","","1.34139","GaKα","","0.0757","0.0612","","","0.2026","0.2192","","","","","","1.103","","","","has coordinates,has disorder","289481","2024-02-04","11:49:43",""
"8106688","14.1874","0.0003","14.1874","0.0003","9.8721","0.0003","90","","90","","90","","1987.08","0.08","100","2","100","2","","","","","","","","7","P 42/n m c :2","-P 4ac 2a","137","","Tetrakis(1,3,5-triaza-7-phosphatricyclo [3.3.1.1^3,7^]decane-κP)-silver(I) chloride dihydrate","","- C24 H60 Ag Cl N12 O6 P4 -","- C24 H60 Ag Cl N12 O6 P4 -","- C48 H120 Ag2 Cl2 N24 O12 P8 -","2","0.125","","Oosthuizen, Runé; Brink, Alice; Venter, Gertruida J. S.","The crystal structure of tetrakis(1,3,5-triaza-7-phosphatricyclo[3.3.1.13,7]decane-κP)silver(I) chloride dihydrate, C24H60AgClN12O6P4","Zeitschrift für Kristallographie - New Crystal Structures","2017","232","5","817","818","10.1515/ncrs-2017-0060","","x-ray","0.71073","MoKα","","0.0167","0.0148","","","0.0393","0.0417","","","","","","1.121","","","","has coordinates","280787","2023-02-06","09:25:21",""
"9014330","4.365","","4.365","","12.389","","90","","90","","90","","236.05","","","","","","","","","","","","synthetic, Fluka 83379","2","P 42/n m c :2","-P 4ac 2a","137","","","Coccinite","- Hg I2 -","- Hg I2 -","- Hg2 I4 -","2","0.125","","Schwarzenbach, D.; Birkedal, H.; Hostettler, M.; Fischer, P.","Neutron diffraction investigation of the temperature dependence of crystal structure and thermal motions of red HgI2 Note: T = 200 K, powder neutron data","Acta Crystallographica, Section B","2007","63","5","828","835","10.1107/S0108768107043327","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:17",""
"9014434","4.359","","4.359","","12.319","","90","","90","","90","","234.072","","","","","","","","","","","","synthetic, Fluka 83379","2","P 42/n m c :2","-P 4ac 2a","137","","","Coccinite","- Hg I2 -","- Hg I2 -","- Hg2 I4 -","2","0.125","","Schwarzenbach, D.; Birkedal, H.; Hostettler, M.; Fischer, P.","Neutron diffraction investigation of the temperature dependence of crystal structure and thermal motions of red HgI2 Note: T = 60 K, powder neutron data","Acta Crystallographica, Section B","2007","63","6","828","835","10.1107/S0108768107043327","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:17",""
"9014462","4.358","","4.358","","12.306","","90","","90","","90","","233.718","","","","","","","","","","","","synthetic, Fluka 83379","2","P 42/n m c :2","-P 4ac 2a","137","","","Coccinite","- Hg I2 -","- Hg I2 -","- Hg2 I4 -","2","0.125","","Schwarzenbach, D.; Birkedal, H.; Hostettler, M.; Fischer, P.","Neutron diffraction investigation of the temperature dependence of crystal structure and thermal motions of red HgI2 Note: T = 30 K, powder neutron data","Acta Crystallographica, Section B","2007","63","6","828","835","10.1107/S0108768107043327","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:18",""
"9014655","4.37","","4.37","","12.437","","90","","90","","90","","237.508","","","","","","","","","","","","synthetic, Fluka 83379","2","P 42/n m c :2","-P 4ac 2a","137","","","Coccinite","- Hg I2 -","- Hg I2 -","- Hg2 I4 -","2","0.125","","Schwarzenbach, D.; Birkedal, H.; Hostettler, M.; Fischer, P.","Neutron diffraction investigation of the temperature dependence of crystal structure and thermal motions of red HgI2 Note: T = 293 K, powder neutron data","Acta Crystallographica, Section B","2007","63","6","828","835","10.1107/S0108768107043327","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:18",""
"9015332","4.358","","4.358","","12.3","","90","","90","","90","","233.604","","","","","","","","","","","","synthetic, Fluka 83379","2","P 42/n m c :2","-P 4ac 2a","137","","","Coccinite","- Hg I2 -","- Hg I2 -","- Hg2 I4 -","2","0.125","","Schwarzenbach, D.; Birkedal, H.; Hostettler, M.; Fischer, P.","Neutron diffraction investigation of the temperature dependence of crystal structure and thermal motions of red HgI2 Note: T = 10 K, powder neutron data","Acta Crystallographica, Section B","2007","63","6","828","835","10.1107/S0108768107043327","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:19",""
"9015414","4.3675","","4.3675","","12.47","","90","","90","","90","","237.866","","","","","","","","","","","","synthetic, Fluka 83379","2","P 42/n m c :2","-P 4ac 2a","137","","","Coccinite","- Hg I2 -","- Hg I2 -","- Hg2 I4 -","2","0.125","","Schwarzenbach, D.; Birkedal, H.; Hostettler, M.; Fischer, P.","Neutron diffraction investigation of the temperature dependence of crystal structure and thermal motions of red HgI2 Note: T = 293 K, single crystal X-ray data","Acta Crystallographica, Section B","2007","63","6","828","835","10.1107/S0108768107043327","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:19",""
"9015723","4.36","","4.36","","12.337","","90","","90","","90","","234.521","","","","","","","","","","","","synthetic, Fluka 83379","2","P 42/n m c :2","-P 4ac 2a","137","","","Coccinite","- Hg I2 -","- Hg I2 -","- Hg2 I4 -","2","0.125","","Schwarzenbach, D.; Birkedal, H.; Hostettler, M.; Fischer, P.","Neutron diffraction investigation of the temperature dependence of crystal structure and thermal motions of red HgI2 Note: T = 100 K, powder neutron data","Acta Crystallographica, Section B","2007","63","6","828","835","10.1107/S0108768107043327","","","","","","","","","","","","","","","","","","","","","has coordinates","292100","2024-05-29","14:19:53",""
"9015925","9.3771","","9.3771","","7.7117","","90","","90","","90","","678.09","","","","","","","","","","","","Synthetic","4","P 42/n m c :2","-P 4ac 2a","137","","","","- C H O4 Yb -","- C H O4 Yb -","- C8 H8 O32 Yb8 -","8","0.5","","Tahara, T.; Nakai, I.; Miyawaki, R.; Matsubara, S.","Crystal chemistry of RE(CO3)OH","Zeitschrift fur Kristallographie","2007","222","","326","334","","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:52",""
"9016509","9.3951","","9.3951","","7.7546","","90","","90","","90","","684.482","","","","","","","","","","","","Synthetic","4","P 42/n m c :2","-P 4ac 2a","137","","","","- C H O4 Tm -","- C H O4 Tm -","- C8 H8 O32 Tm8 -","8","0.5","","Tahara, T.; Nakai, I.; Miyawaki, R.; Matsubara, S.","Crystal chemistry of RE(CO3)OH","Zeitschrift fur Kristallographie","2007","222","","326","334","","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:52",""