# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-01-02T17:12:25+01:00
# Query:
# SELECT data.*
# FROM
#  data 
# WHERE
#  (status is null or status != 'retracted') and
#  (sg LIKE 'P b n 21' 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
"1010922","4.804","","5.424","","11.76","","90","","90","","90","","306.4","","","","","","","","","","","","synthetic","2","P b n 21","P 2c -2ab","33","","Antimony phyllo-tetraoxoantimonate","Cervantite","- O4 Sb2 -","- O4 Sb2 -","- O16 Sb8 -","4","1","","Dihlstroem, K","Ueber den Bau des wahren Antimontetroxyds und des damit isomorphen Stibiotantalits, Sb Ta O4","Zeitschrift fuer Anorganische und Allgemeine Chemie","1938","239","","57","64","10.1002/zaac.19382390107","","","","","","","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:11:44",""
"1527631","5.27","","11.7","","6.5","","90","","90","","90","","400.783","","","","","","","","","","","","","4","P b n 21","P 2c -2ab","33","","Na Sm (Ge O4)","","- Ge Na O4 Sm -","- Ge Na O4 Sm -","- Ge4 Na4 O16 Sm4 -","4","1","","Kharakh, E.A.; Belov, N.V.; Chichagov, A.V.","Crystal structure of sodium samarium orthogermanate","Kristallografiya","1970","15","","1064","1065","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1528593","6.25114","","10.89335","","10.18697","","90","","90","","90","","693.69","","","","","","","","","","","","","4","P b n 21","P 2c -2ab","33","","Yb Ba Co4 O6.95","","- Ba Co4 O6.95 Yb -","- Ba Co4 O7 Yb -","- Ba4 Co16 O28 Yb4 -","4","1","","Huq, A.; Stephens, P.W.; Zheng, H.; Chapon, L.C.; Mitchell, J.F.; Knight, K.S.; Radaelli, P.G.","Structural and magnetic properties of the Kagome antiferromagnet Yb Ba Co4 O7","Journal of Solid State Chemistry","2006","179","","1136","1145","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1530632","15.004","","16.464","","5.231","","90","","90","","90","","1292.19","","","","","","","","","","","","","5","P b n 21","P 2c -2ab","33","","Na3 (Al3 Si3 O12) (H2 O)2","","- Al3 H4 Na3 O14 Si3 -","- Al3 Na3 O14 Si3 -","- Al12 Na12 O56 Si12 -","4","1","","Ragimov, K.G.; Mamedov, Kh.S.; Mustafaev, N.M.; Chiragov, M.I.","Crystal structure of synthetic sodium-alumosilicate Na3 Al3 Si3 O12 (H2 O)2","Doklady Akademii Nauk SSSR","1978","242","","839","841","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1530808","6.3959","","5.7475","","8.1286","","90","","90","","90","","298.811","","","","","","","","","","","","","3","P b n 21","P 2c -2ab","33","","Na I O3","","- I Na O3 -","- I Na O3 -","- I4 Na4 O12 -","4","1","","Sorokina, N.I.; Ilyukhin, V.V.; Pakhomov, V.I.; Belov, N.V.","About the crystal structure of sodium iodate","Doklady Akademii Nauk SSSR","1979","249","","613","616","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1534336","5.44","","5.5","","7.71","","90","","90","","90","","230.683","","","","","","","","","","","","","3","P b n 21","P 2c -2ab","33","","Nd (Ga O3)","","- Ga Nd O3 -","- Ga Nd O3 -","- Ga4 Nd4 O12 -","4","1","","Brusset, H.; Berdot, J.L.; Gillier-Pandraud, H.","Structure cristalline du gallate de neodyme Nd Ga O3","Bulletin de la Societe Chimique de France (Vol=Year)","1967","1967","","2886","2890","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1535733","6.578","","12.452","","21.77","","90","","90","","90","","1783.17","","","","","","","","","","","","","4","P b n 21","P 2c -2ab","33","","Cr (C O)5 S O2","","- C5 Cr O7 S -","- C5 Cr O7 S -","- C40 Cr8 O56 S8 -","8","2","","Burschka, C.; Baumann, F.E.; Schenk, W.A.","Die Kristall- und Molekuelstruktur von Pentacarbonyl(schwefeldioxid)-chrom","Zeitschrift fuer Anorganische und Allgemeine Chemie","1983","502","","191","198","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1542185","5.278","","17.346","","5.116","","90","","90","","90","","468.381","","","","","","","","","","","","","5","P b n 21","P 2c -2ab","33","","(N H4) Li (Se O4)","","- H4 Li N O4 Se -","- H4 Li N O4 Se -","- H16 Li4 N4 O16 Se4 -","4","1","","Waskowska, A.; Allmann, R.","Ammonium lithium selenate, N H4 Li Se O4","Crystal Structure Communications","1982","11","","2029","2034","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2000106","10.734","0.009","20.806","0.01","7.625","0.006","90","","90","","90","","1702.9","","","","","","","","","","","","","4","P b n 21","P 2c -2ab","33","","","","- C17 H25 N5 O2 -","- C17 H25 N5 O2 -","- C68 H100 N20 O8 -","4","1","","Dutasta, J. P.; Gellon, G.; Pierre, J. L.; Averbuch-Pouchot, M. T.; Durif, A.","Structure of a pyridyl-containing macrobicyclic molecule, potential transition-metal complexing agent and NADH model precursor","Acta Crystallographica, Section C: Crystal Structure Communications","1990","46","2","259","261","10.1107/s0108270189006189","","","","","","","0.055","","","0.055","","","","","","","","","","","has coordinates","199775","2020-10-21","18:00:00",""
"2000756","9.385","0.004","12.314","0.004","18.573","0.006","90","","90","","90","","2146.4","1.3","","","","","","","","","","","","4","P b n 21","P 2c -2ab","33","","N-benzyl-3-benzylidene-4-methyl-4-nitro-5-phenyl-2-pyrrolidinone","","- C25 H22 N2 O3 -","- C25 H22 N2 O3 -","- C100 H88 N8 O12 -","4","1","HE0036","Mostafa, G.; Mukherjee, M.; Ray, S.","Structure of <i>N</i>-benzyl-3-benzylidene-4-methyl-4-nitro-5-phenyl-2-pyrrolidinone","Acta Crystallographica Section C","1992","48","7","1241","1243","10.1107/S0108270191013975","","","0.7107","Mo","","","","","","","","","","","","","","","","","has coordinates","206332","2020-10-21","18:00:00",""
"2100159","7.3056","0.0011","31.1632","0.0018","9.1659","0.0015","90","","90","","90","","2086.8","0.5","293","2","293","2","","","","","","","","4","P b n 21","","","","","","- B32 K16 Nb16 O96 -","- B8 K4 Nb4 O24 -","- B32 K16 Nb16 O96 -","4","1","CK5006","Schmid, Siegbert; Wagner, Trixie","Structure of KNbOB~2~O~5~ ‒ a commensurately modulated structure","Acta Crystallographica Section B","2005","61","4","361","366","10.1107/S0108768105016393","","","0.71069","MoKα","","0.0275","0.0237","","","0.0628","0.0651","","","","","","0.971","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104810","17.8198","0.0003","14.8945","0.0001","14.6052","0.0007","90","","90","","90","","3876.5","0.2","110","2","110","2","","","","","","","","5","P b n 21","P 2c -2ab","33","","diaqua(15-crown-5)nickel(II) hydrogen sulfate","","- C10 H26 Ni O15 S2 -","- C10 H26 Ni O15 S2 -","- C80 H208 Ni8 O120 S16 -","8","2","ZB5013","Siegler, Maxime A.; Stavitski, Eli","On the sequence of three related phases of [Ni(H~2~O)~2~(15-crown-5)](HSO~4~)~2~ in the temperature range 110‒295K","Acta Crystallographica Section B","2010","66","4","430","440","10.1107/S0108768110020410","","","0.71073","MoKα","","0.0684","0.0307","","","0.0597","0.0709","","","","","","1.015","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105401","7.3056","","31.1632","","9.1659","","90","","90","","90","","2086.76","","","","","","","","","","","","","4","P b n 21","P 2c -2ab","33","","K Nb O B2 O5","","- B2 K Nb O6 -","- B2 K Nb O6 -","- B32 K16 Nb16 O96 -","16","4","","Schmid, S.; Wagner, T.","Structure of K Nb O B2 O5 - a commensurately modulated structure","Acta Crystallographica B (39,1983-)","2005","61","","361","366","","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2106912","7.664","","36.64","","5.436","","90","","90","","90","","1526.48","","","","","","","","","","","","","4","P b n 21","P 2c -2ab","33","","Nd4 Ca2 Ti6 O20","","- Ca2 Nd4 O20 Ti6 -","- Ca2 Nd3.997 O20 Ti6 -","- Ca8 Nd15.988 O80 Ti24 -","4","1","","Nanot, M.; Queyroux, F.; Gilles, J.C.; Chevalier, R.","Structure cristalline du compose Nd4 Ca2 Ti6 O20, terne N ' 6 de la serie (Nd, Ca)n Tin O3n+2","Acta Crystallographica B (24,1968-38,1982)","1976","32","","1115","1120","","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2211961","7.0644","0.0006","7.577","0.0007","23.8053","0.001","90","","90","","90","","1274.23","0.17","100","","100","","","","","","","","","4","P b n 21","P 2c -2ab","33","","1,2-bis(2-aminophenoxy)ethane","","- C14 H16 N2 O2 -","- C14 H16 N2 O2 -","- C56 H64 N8 O8 -","4","1","TK2118","Sema Öztürk Yıldırım; Mehmet Akkurt; Talat Özpozan; Frank W. Heinemann","Orthorhombic polymorph of 1,2-bis(2-aminophenoxy)ethane","Acta Crystallographica Section E","2007","63","1","o331","o332","10.1107/S1600536806053657","","","0.71073","MoKα","","0.035","0.033","","","0.083","0.084","","","","","","1.04","","","","has coordinates,has Fobs","201974","2020-10-21","18:00:00",""
"2220397","6.0489","0.0005","12.8431","0.0011","21.583","0.0018","90","","90","","90","","1676.7","0.2","293","2","293","2","","","","","","","","4","P b n 21","P 2c -2ab","33","","2,4,8,10-Tetraoxa-3,9-dithiaspiro[5.5]undecane 3,9-dioxide","","- C5 H8 O6 S2 -","- C5 H8 O6 S2 -","- C40 H64 O48 S16 -","8","2","AT2669","Rao, Zai-Ying; Xiao, Xin; Zhang, Yun-Qiang; Xue, Sai-Feng; Tao, Zhu","2,4,8,10-Tetraoxa-3,9-dithiaspiro[5.5]undecane 3,9-dioxide","Acta Crystallographica Section E","2009","65","1","o36","","10.1107/S1600536808036891","","","0.71073","MoKα","","0.0298","0.0285","","","0.0768","0.0775","","","","","","1.066","","","","has coordinates,has Fobs","176789","2020-10-21","18:00:00",""
"2222053","9.1156","0.0006","14.1582","0.0007","27.6012","0.0017","90","","90","","90","","3562.2","0.4","298","2","","","","","","","","","","7","P b n 21","P 2c -2ab","33","","4-(4-Chlorophenyl)-6-hydroxy-5-(2-thienylcarbonyl)-6-(trifluoromethyl)- 3,4,5,6-tetrahydropyrimidin-2(1<i>H</i>)-one monohydrate","","- C16 H14 Cl F3 N2 O4 S -","- C16 H14 Cl F3 N2 O4 S -","- C128 H112 Cl8 F24 N16 O32 S8 -","8","2","HK2682","Mosslemin, Mohammad Hossein; Nateghi, Mohammad Reza; Sadoughi, Hesamaddin; Lamei, Asal","4-(4-Chlorophenyl)-6-hydroxy-5-(2-thienylcarbonyl)-6-(trifluoromethyl)-3,4,5,6-tetrahydropyrimidin-2(1<i>H</i>)-one monohydrate","Acta Crystallographica Section E","2009","65","6","o1339","","10.1107/S1600536809017097","","","0.71073","MoKα","","","0.0554","","","","0.1461","","","","","","1.07","","","","has coordinates,has Fobs","176789","2020-10-21","18:00:00",""
"2310530","8.99","","9.94","","5.18","","90","","90","","90","","462.888","","","","","","","","","","","","","5","P b n 21","P 2c -2ab","33","","Li (N2 H5) S O4","","- H5 Li N2 O4 S -","- Li N2 O4 S -","- Li4 N8 O16 S4 -","4","1","","Brown, I.D.","The Crystal Structure of Lithium Hydrazinium Sulfate","Acta Crystallographica (1,1948-23,1967)","1964","17","","654","660","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"4000582","16.3679","0.0003","16.989","0.0003","18.9093","0.0004","90","","90","","90","","5258.19","0.17","150","1","150","1","","","","","","","","7","P b n 21","P 2c -2ab","33","","","","- C50 H29 B F24 N3 O3 Re -","- C50 H29 B F24 N3 O3 Re -","- C200 H116 B4 F96 N12 O12 Re4 -","4","1","","","","Chemistry of Materials","2005","","","","","10.1021/cm047794r","","","","","","","","","","","","","","","","","","","","","has coordinates","277839","2022-09-14","18:07:03",""
"4066405","9.8564","0.0001","20.8362","0.0002","25.8918","0.0003","90","","90","","90","","5317.4","0.1","150","2","150","2","","","","","","","","5","P b n 21","P 2c -2ab","33","","","","- C39 H88 N8 O5 Zn5 -","- C39 H88 N8 O5 Zn5 -","- C156 H352 N32 O20 Zn20 -","4","1","","Hollingsworth, Nathan; Johnson, Andrew L.; Kingsley, Andrew; Kociok-Köhn, Gabriele; Molloy, Kieran C.","Structural Study of the Reaction of Methylzinc Amino Alcoholates with Oxygen","Organometallics","2010","29","15","3318","","10.1021/om100449t","","","0.71073","MoKα","","0.0615","0.0385","","","0.074","0.0815","","","","","","1.026","","","","has coordinates,has disorder","178556","2020-10-21","18:00:00",""
"4074162","9.686","0.005","11.236","0.005","14.713","0.005","90","0.005","90","0.005","90","0.005","1601.2","1.2","293","2","293","2","","","","","","","","5","P b n 21","P 2c -2ab","33","","","","- C14 H25 Br N2 Ni -","- C14 H25 Br N2 Ni -","- C56 H100 Br4 N8 Ni4 -","4","1","","Silva, Leonel C.; Gomes, Pedro T.; Veiros, Luis F.; Pascu, Sofia I.; Duarte, M. Teresa; Namorado, Sónia; Ascenso, José R.; Dias, Alberto R.","Synthesis, Structure, and Solution Dynamics of Neutral Allylnickel Complexes of N-Heterocyclic Carbenes","Organometallics","2006","25","18","4391","","10.1021/om060444p","","","0.71069","MoKα","","0.1587","0.063","","","0.0777","0.093","","","","","","0.945","","","","has coordinates","178630","2020-10-21","18:00:00",""
"4079334","9.027","0.0002","16.176","0.0004","16.069","0.0004","90","","90","","90","","2346.41","0.1","200","2","200","2","","","","","","","","6","P b n 21","P 2c -2ab","33","","","","- C22 H26 B N7 O Ru -","- C22 H26 B N7 O Ru -","- C88 H104 B4 N28 O4 Ru4 -","4","1","","Lo, Yih-Hsing; Wang, Tsang-Hsiu; Lee, Chia-Yi; Feng, Ying-Hsuan","Preparation, Characterization, and Reactivity of Azido Complex Containing a Tp(tBuNC)(PPh3)Ru Fragment and Ruthenium-Catalyzed Cycloaddition of Organic Azides with Alkynes in Organic and Aqueous Media","Organometallics","2012","31","19","6887","","10.1021/om300687a","","","0.71073","MoKα","","0.0583","0.0409","","","0.1026","0.1326","","","","","","1.204","","","","has coordinates","178682","2020-10-21","18:00:00",""
"4082508","10.2957","0.0005","12.8814","0.0006","13.1551","0.0008","90","","90","","90","","1744.67","0.16","172","2","172","2","","","","","","","","5","P b n 21","P 2c -2ab","33","","(2,4-dimethyl-ε^5 ^-pentadienyl)carbonyl(bis-trimethyl phosphine)manganese","","- C14 H29 Mn O P2 -","- C14 H29 Mn O P2 -","- C56 H116 Mn4 O4 P8 -","4","1","","de la Cruz Cruz, José Ignacio; Juárez-Saavedra, Patricia; Paz-Michel, Brenda; Leyva-Ramirez, Marco Antonio; Rajapakshe, Asha; Vannucci, Aaron K.; Lichtenberger, Dennis L.; Paz-Sandoval, M. Angeles","Phosphine-Substituted (η5-Pentadienyl) Manganese Carbonyl Complexes: Geometric Structures, Electronic Structures, and Energetic Properties of the Associative Substitution Mechanism, Including Isolation of the Slipped η3-Pentadienyl Associative Intermediate","Organometallics","2014","33","1","278","","10.1021/om401017t","","x-ray","0.71073","MoKα","","0.0745","0.0443","","","0.0728","0.0816","","","","","","1.019","","","","has coordinates","178714","2020-10-21","18:00:00",""
"4117124","14.645","0.004","15.402","0.005","6.142","0.002","90","0","90","0","90","0","1385.4","0.7","293","","","","","","","","","","(+-)-1-phenylethylammonium benzoate 1a-9a","4","P b n 21","P 2c -2ab","33","","","","- C15 H17 N O2 -","- C16 H16 N O2 -","- C64 H64 N4 O8 -","4","1","","Kazushi Kinbara; Yukihiko Hashimoto; Makoto Sukegawa; Hiroyuki Nohira; Kazuhiko Saigo","Crystal Structures of the Salts of Chiral Primary Amines with Achiral Carboxylic Acids: Recognition of the Commonly-Occurring Supramolecular Assemblies of Hydrogen-Bond Networks and Their Role in the Formation of Conglomerates","Journal of the American Chemical Society","1996","118","","3441","3449","10.1021/ja9539960","","","1.54178","CuK-alpha","","","0.046","","","0.038","","","","","7.4424","7.4424","","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4117131","10.541","0.001","26.326","0.003","5.831","0.001","90","0","90","0","90","0","1618.1","0.4","293","","","","","","","","","","(+-)-p-tolylethylammonium cinnamate 1c-7a","4","P b n 21","P 2c -2ab","33","","","","- C18 H21 N O2 -","- C18 H21 N O2 -","- C72 H84 N4 O8 -","4","1","","Kazushi Kinbara; Yukihiko Hashimoto; Makoto Sukegawa; Hiroyuki Nohira; Kazuhiko Saigo","Crystal Structures of the Salts of Chiral Primary Amines with Achiral Carboxylic Acids: Recognition of the Commonly-Occurring Supramolecular Assemblies of Hydrogen-Bond Networks and Their Role in the Formation of Conglomerates","Journal of the American Chemical Society","1996","118","","3441","3449","10.1021/ja9539960","","","1.54178","CuK-alpha","","","0.0347","","","0.0349","","","","","6.4965","6.4965","","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4119659","8.8939","0.0008","19.0851","0.0017","44.15","0.004","90","","90","","90","","7494.1","1.2","293","2","293","2","","","","","","","","4","P b n 21","P 2c -2ab","33","","N-(1-pyrenyl)-N'-(phenyl)-urea tetrabutylammonium acetate","","- C41 H55 N3 O3 -","- C41 H55 N3 O3 -","- C328 H440 N24 O24 -","8","2","","Valeria Amendola; Greta Bergamaschi; Massimo Boiocchi; Luigi Fabbrizzi; Lorenzo Mosca","The Interaction of Fluoride with Fluorogenic Ureas: An ON1-OFF-ON2 Response","Journal of the American Chemical Society","2013","135","","6345","6355","10.1021/ja4019786","","","0.71073","MoKα","","0.1835","0.0754","","","0.1546","0.2128","","","","","","1.05","","","","has coordinates","178967","2020-10-21","18:00:00",""
"4120504","13.211","0.0031","15.162","0.004","3.3733","0.0006","90","","90","","90","","675.7","0.3","","","293","2","","","","","","","","5","P b n 21","P 2c -2ab","33","HBBO","","","- C6 H N2 O S4 -","- C6 H N2 O S4 -","- C24 H4 N8 O4 S16 -","4","1","","Wong, Joanne W. L.; Mailman, Aaron; Lekin, Kristina; Winter, Stephen M.; Yong, Wenjun; Zhao, Jianbao; Garimella, Subrahmanyam V.; Tse, John S.; Secco, Richard A.; Desgreniers, Serge; Ohishi, Yasuo; Borondics, Ferenc; Oakley, Richard T.","Pressure induced phase transitions and metallization of a neutral radical conductor.","Journal of the American Chemical Society","2014","136","3","1070","1081","10.1021/ja411057x","powder diffraction","x-ray","0.41337","synchrotron","","","","","","","","0.30365","","2.57","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"4120505","12.8799","0.0024","14.888","0.004","3.2737","0.0005","90","","90","","90","","627.8","0.2","","","293","2","","","","","","","","5","P b n 21","P 2c -2ab","33","HBBO","","","- C6 H N2 O S4 -","- C6 H N2 O S4 -","- C24 H4 N8 O4 S16 -","4","1","","Wong, Joanne W. L.; Mailman, Aaron; Lekin, Kristina; Winter, Stephen M.; Yong, Wenjun; Zhao, Jianbao; Garimella, Subrahmanyam V.; Tse, John S.; Secco, Richard A.; Desgreniers, Serge; Ohishi, Yasuo; Borondics, Ferenc; Oakley, Richard T.","Pressure induced phase transitions and metallization of a neutral radical conductor.","Journal of the American Chemical Society","2014","136","3","1070","1081","10.1021/ja411057x","powder diffraction","x-ray","0.41337","synchrotron","","","","","","","","0.71681","","2.01","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"4120506","13.001","0.0021","14.9086","0.003","2.99495","0.00029","90","","90","","90","","580.5","0.16","293","2","293","2","","","","","","","","5","P b n 21","P 2c -2ab","33","HBBO","","","- C6 H N2 O S4 -","- C6 H N2 O S4 -","- C24 H4 N8 O4 S16 -","4","1","","Wong, Joanne W. L.; Mailman, Aaron; Lekin, Kristina; Winter, Stephen M.; Yong, Wenjun; Zhao, Jianbao; Garimella, Subrahmanyam V.; Tse, John S.; Secco, Richard A.; Desgreniers, Serge; Ohishi, Yasuo; Borondics, Ferenc; Oakley, Richard T.","Pressure induced phase transitions and metallization of a neutral radical conductor.","Journal of the American Chemical Society","2014","136","3","1070","1081","10.1021/ja411057x","powder diffraction","x-ray","0.41337","synchrotron","","","","","","","","0.28205","","2.07","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"4120507","13.0632","0.0024","14.9449","0.0033","3.02303","0.00028","90","","90","","90","","590.18","0.18","293","2","293","2","","","","","","","","5","P b n 21","P 2c -2ab","33","HBBO","","","- C6 H N2 O S4 -","- C6 H N2 O S4 -","- C24 H4 N8 O4 S16 -","4","1","","Wong, Joanne W. L.; Mailman, Aaron; Lekin, Kristina; Winter, Stephen M.; Yong, Wenjun; Zhao, Jianbao; Garimella, Subrahmanyam V.; Tse, John S.; Secco, Richard A.; Desgreniers, Serge; Ohishi, Yasuo; Borondics, Ferenc; Oakley, Richard T.","Pressure induced phase transitions and metallization of a neutral radical conductor.","Journal of the American Chemical Society","2014","136","3","1070","1081","10.1021/ja411057x","powder diffraction","x-ray","0.41337","","","","","","","","","0.46085","","1.99","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"4120508","12.9187","0.0019","14.8422","0.0023","2.96191","0.00026","90","","90","","90","","567.92","0.13","293","2","293","2","","","","","","","","5","P b n 21","P 2c -2ab","33","HBBO","","","- C6 H N2 O S4 -","- C6 H N2 O S4 -","- C24 H4 N8 O4 S16 -","4","1","","Wong, Joanne W. L.; Mailman, Aaron; Lekin, Kristina; Winter, Stephen M.; Yong, Wenjun; Zhao, Jianbao; Garimella, Subrahmanyam V.; Tse, John S.; Secco, Richard A.; Desgreniers, Serge; Ohishi, Yasuo; Borondics, Ferenc; Oakley, Richard T.","Pressure induced phase transitions and metallization of a neutral radical conductor.","Journal of the American Chemical Society","2014","136","3","1070","1081","10.1021/ja411057x","powder diffraction","x-ray","0.41337","synchrotron","","","","","","","","0.38714","","1.83","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"4300730","13.7303","0.0005","14.6919","0.0006","14.7425","0.0004","90","","90","","90","","2973.92","0.18","173","2","173","2","","","","","","","","7","P b n 21","P 2c -2ab","33","[Li(MeOH)4][PhB(mt)]3","","","- C22 H36 B Li N6 O4 S3 -","- C22 H36 B Li N6 O4 S3 -","- C88 H144 B4 Li4 N24 O16 S12 -","4","1","","","","Inorganic Chemistry","2006","","","","","10.1021/ic052032z","","","","","","","","","","","","","","","","","","","","","has coordinates","277859","2022-09-15","00:05:26",""
"4315021","10.3007","0.0015","23.61","0.003","26.996","0.004","90","","90","","90","","6565.4","1.6","153","2","153","2","","","","","","","","6","P b n 21","P 2c -2ab","33","Adenine-pyrene copper complex","","","- C54 H59 Cl10 Cu3 N15 O3 -","- C54 H53 Cl10 Cu3 N15 O3 -","- C216 H212 Cl40 Cu12 N60 O12 -","4","1","","Mrituanjay D. Pandey; Ashutosh Kumar Mishra; Vadapalli Chandrasekhar; Sandeep Verma","Silver-Guided Excimer Emission in an Adenine-Pyrene Conjugate: Fluorescence Lifetime and Crystal Studies","Inorganic Chemistry","2010","49","","2020","2022","10.1021/ic9022008","","","0.71073","MoKα","","0.1267","0.0777","","","0.1804","0.2116","","","","","","0.972","","","","has coordinates","176432","2020-10-21","18:00:00",""
"4317504","12.537","0.002","18.113","0.003","38.231","0.006","90","","90","","90","","8682","2","293","2","293","2","","","","","","","","6","P b n 21","P 2c -2ab","33","","","","- C92 H90 N12 O8 P4 Rh2 -","- C92 H85 N12 O8 P4 Rh2 -","- C368 H340 N48 O32 P16 Rh8 -","4","1","","G. Attilio Ardizzoia; Stefano Brenna; Girolamo LaMonica; Angelo Maspero; Norberto Masciocchi; Massimo Moret","Oxidative Addition of N-H Bonds to a Metal Center: Synthesis, Characterization, and Crystal Structure of New Rhodium(III) Hydrido-Pyrazolate Complexes","Inorganic Chemistry","2002","41","","610","614","10.1021/ic010852f","","","0.71073","MoKα","","0.0472","0.0472","","","0.0896","0.0896","","","","","","1.124","","","","has coordinates","179255","2020-10-21","18:00:00",""
"4322996","10.232","0.0001","14.7449","0.0003","29.9123","0.0005","90","","90","","90","","4512.86","0.13","160","2","160","2","","","","","","","","5","P b n 21","P 2c -2ab","33","compound 2","","","- C12 H30 Cl4 Eu O9 -","- C12 H24 Cl4 Eu O9 -","- C96 H192 Cl32 Eu8 O72 -","8","2","","Hany Hassaballa; Jonathan W. Steed; Peter C. Junk; Mark R. J. Elsegood","Formation of Lanthanide and Actinide Oxonium Ion Complexes with Crown Ethers from a Liquid Clathrate Medium","Inorganic Chemistry","1998","37","","4666","4671","10.1021/ic9802597","","","0.7107","MoKα","","0.0461","0.0418","","0.1027","0.1002","","","","1.08","1.103","1.103","","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4330277","11.4096","0.0004","5.4333","0.0002","25.1315","0.0009","90","","90","","90","","1557.95","0.1","296","2","296","2","","","","","","","","5","P b n 21","P 2c -2ab","33","","","","- Bi23.346 Cu4.654 Li4 O72 P12 -","- Bi23.346 Cu4.654 Li4 O72 P12 -","- Bi23.346 Cu4.654 Li4 O72 P12 -","1","0.25","","Diana Endara; Marie Colmont; Marielle Huvé; Frederic Capet; Julien Lejay; P. Aschehoug; Olivier Mentre","Inorganic Polar Blocks into Controlled Acentric Assemblies","Inorganic Chemistry","2012","51","","9557","9562","10.1021/ic3014305","","","0.71069","MoKα","","0.0784","0.0459","","","0.0488","0.0813","","","","1.86","1.86","2.56","","","","has coordinates,has Fobs","179405","2020-10-21","18:00:00",""
"4505849","8.0875","0.0011","11.677","0.003","12.218","0.002","90","","90","","90","","1153.8","0.4","293","2","293","2","","","","","","","","5","P b n 21","P 2c -2ab","33","","mer-cis-[N-(2-aminoethyl)-1,3-propanediamine]dinitromethylcobalt(III)","","- C6 H18 Co N5 O4 -","- C6 H18 Co N5 O4 -","- C24 H72 Co4 N20 O16 -","4","1","","Chun, Hyungphil; Bernal, Ivan","Crystal Structures of Neutral Cobalt(III) Complexes: Common Hydrogen-Bonding Patterns Observed in Compounds of Different Molecular Structures","Crystal Growth & Design","2001","1","2","143","","10.1021/cg000003n","","","0.71073","MoKα","","0.0434","0.022","","0.0556","","0.0522","","","1.079","","","1.218","","","","has coordinates","179594","2020-10-21","18:00:00",""
"7007432","5.8359","0.0003","13.84","0.0007","14.7344","0.0008","90","","90","","90","","1190.08","0.11","150","2","150","2","","","","","","","","5","P b n 21","P 2c -2ab","33","sa0417","","","- C13 H15 B Fe O2 -","- C13 H15 B Fe O2 -","- C52 H60 B4 Fe4 O8 -","4","1","","Bresner, Christopher; Day, Joanna K.; Coombs, Natalie D.; Fallis, Ian A.; Aldridge, Simon; Coles, Simon J.; Hursthouse, Michael B.","Fluoride anion binding by cyclic boronic esters: influence of backbone chelate on receptor integrity.","Dalton transactions (Cambridge, England : 2003)","2006","","30","3660","3667","10.1039/B605031J","","","0.71073","MoKα","","0.0512","0.0407","","","0.0863","0.092","","","","","","1.038","","","","has coordinates","179778","2020-10-21","18:00:00",""
"7008025","9.447","0.0001","16.15","0.0001","18.484","0.0001","90","","90","","90","","2820.09","0.04","150","2","150","2","","","","","","","","6","P b n 21","P 2c -2ab","33","","","","- C21 H42 Cl4 O2 P2 Ru -","- C21 H42 Cl4 O2 P2 Ru -","- C84 H168 Cl16 O8 P8 Ru4 -","4","1","","Goicoechea, Jose M.; Mahon, Mary F.; Whittlesey, Michael K.; Kumar, P. G. Anil; Pregosin, Paul S.","Mononuclear and dinuclear complexes with a [Ru(tBu2PCH2CH2PtBu2)(CO)] core.","Dalton transactions (Cambridge, England : 2003)","2005","","3","588","597","10.1039/b415812a","","","0.71073","MoKα","","0.0358","0.0304","","","0.0745","0.0777","","","","","","1.027","","","","has coordinates","179784","2020-10-21","18:00:00",""
"7012886","5.7422","0.0005","13.686","0.001","18.32","0.002","90","","90","","90","","1439.7","0.2","293","","293","","","","","","","","?","6","P b n 21","P 2c -2ab","33","","","","- C16 H10 Ag B F4 N2 -","- C16 H10 Ag B F4 N2 -","- C64 H40 Ag4 B4 F16 N8 -","4","1","","Haftbaradaran, Farzad; Draper, Neil D.; Leznoff, Daniel B.; Williams, Vance E.","Strained silver(i) coordination polymers of 1,4-diazatriphenylene","Dalton Transactions","2003","","11","2105","","10.1039/b302264a","","","0.7093","MoKα","","","0.0416","","","","0.0495","","","","","","2.1636","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7018945","7.9039","0.0002","15.7253","0.0004","27.7552","0.0008","90","","90","","90","","3449.73","0.16","298","2","298","2","","","","","","","","6","P b n 21","P 2c -2ab","33","","","","- C28 H35 Cl Cu4 N4 O15 -","- C28 H35 Cl Cu4 N4 O15 -","- C112 H140 Cl4 Cu16 N16 O60 -","4","1","","Chakraborty, Anindita; Gurunatha, K. L.; Muthulakshmi, A.; Dutta, Sudipta; Pati, Swapan K.; Maji, Tapas Kumar","Assembly of trinuclear and tetranuclear building units of Cu(2+) towards two 1D magnetic systems: synthesis and magneto-structural correlations.","Dalton transactions (Cambridge, England : 2003)","2012","41","19","5879","5888","10.1039/c2dt12511k","","","0.71073","MoKα","","0.0787","0.0635","","","0.1563","0.1762","","","","","","1.081","","","","has coordinates","179893","2020-10-21","18:00:00",""
"7024508","8.4631","0.0016","15.9967","0.0011","18.1177","0.0012","90","","90","","90","","2452.8","0.5","100","2","100","2","","","","","","","","7","P b n 21","P 2c -2ab","33","","","","- C22 H33 F6 N4 Ni O P -","- C22 H33 F6 N4 Ni O P -","- C88 H132 F24 N16 Ni4 O4 P4 -","4","1","","Santana, M. Dolores; García-Bueno, Rocío; García, Gabriel; Pérez, José; García, Luis; Monge, Miguel; Laguna, Antonio","Luminescence of five-coordinated nickel(ii) complexes with substituted-8-hydroxyquinolines and macrocyclic ligands.","Dalton transactions (Cambridge, England : 2003)","2010","39","7","1797","1806","10.1039/b917994a","","","0.71073","MoKα","","0.0736","0.0641","","","0.1274","0.1309","","","","","","1.154","","","","has coordinates","179950","2020-10-21","18:00:00",""
"7026288","10.7145","0.0003","15.3867","0.0005","17.6868","0.0006","90","","90","","90","","2915.86","0.16","200","2","200","2","","","","","","","","6","P b n 21","P 2c -2ab","33","","","","- C28 H45 Li N O2 P -","- C28 H45 Li N O2 P -","- C112 H180 Li4 N4 O8 P4 -","4","1","","Liang, Lan-Chang; Lee, Wei-Ying; Tsai, Tzung-Ling; Hsu, Yu-Lin; Lee, Ting-Yu","Amido phosphine complexes of zinc: synthesis, structure, and catalytic ring-opening polymerization of epsilon-caprolactone.","Dalton transactions (Cambridge, England : 2003)","2010","39","37","8748","8758","10.1039/c0dt00327a","","","0.71073","MoKα","","0.1159","0.0837","","","0.1914","0.2194","","","","","","1.163","","","","has coordinates","179968","2020-10-21","18:00:00",""
"7030831","15.6369","0.0014","15.6322","0.0014","6.3057","0.0006","90","","90","","90","","1541.4","0.2","103","2","103","2","","","","","","","","5","P b n 21","P 2c -2ab","33","","","","- C12 H12 Cu N6 S2 -","- C12 H12 Cu N6 S2 -","- C48 H48 Cu4 N24 S8 -","4","1","","Wang, Bao-Ying; Xu, Wei-Jian; Xue, Wei; Lin, Rui-Biao; Du, Zi-Yi; Zhou, Dong-Dong; Zhang, Wei-Xiong; Chen, Xiao-Ming","Restraining the motion of a ligand for modulating the structural phase transition in two isomorphic polar coordination polymers.","Dalton transactions (Cambridge, England : 2003)","2014","43","24","9008","9011","10.1039/c4dt00675e","","","0.71073","MoKα","","0.0246","0.0233","","","0.0595","0.0603","","","","","","1.07","","","","has coordinates","180014","2020-10-21","18:00:00",""
"7044903","6.832","0.0002","13.8221","0.0004","21.1263","0.0005","90","","90","","90","","1995.01","0.09","100","2","100","2","","","","","","","","5","P b n 21","P 2c -2ab","33","","","","- C18 H8 Ba N8 O3 -","- C18 H8 Ba N8 O3 -","- C72 H32 Ba4 N32 O12 -","4","1","","Nimax, Patrick R.; Sünkel, Karlheinz","Structural diversity in the alkaline earth metal compounds of tetra and pentacyanocyclopentadienide.","Dalton transactions (Cambridge, England : 2003)","2018","47","2","409","417","10.1039/c7dt03862c","","","0.71073","MoKα","","0.0175","0.0154","","","0.0352","0.0363","","","","","","1.039","","","","has coordinates","229563","2020-10-21","18:00:00",""
"7054611","12.0601","0.0002","22.5938","0.0003","35.5013","0.0006","90","","90","","90","","9673.5","0.3","150","2","150","2","","","","","","","","6","P b n 21","P 2c -2ab","33","","","","- C102 H95 Al4 Cl8 N4 O8 -","- C102 H95 Al4 Cl8 N4 O8 -","- C408 H380 Al16 Cl32 N16 O32 -","4","1","","Forder, Thomas R.; Jones, Matthew D.","Synthesis and characterisation of aluminium(iii) imine bis(phenolate) complexes with application for the polymerisation of rac-LA","New J. Chem.","2015","39","3","1974","","10.1039/C4NJ02228A","","","0.71073","MoKα","","0.115","0.0756","","","0.1719","0.195","","","","","","1.038","","","","has coordinates,has disorder","180100","2020-10-21","18:00:00",""
"7057635","9.278","0.016","11.646","0.013","39.24","0.06","90","","90","","90","","4240","11","293","2","293","2","","","","","","","","5","P b n 21","P 2c -2ab","33","","","","- C22 H23 N2 O5 S -","- C22 H23 N2 O5 S -","- C176 H184 N16 O40 S8 -","8","2","","Viqueira, Joaquín; Durán, María L.; García-Vázquez, José A.; Castro, Jesús; Platas-Iglesias, Carlos; Esteban-Gómez, David; Alzuet-Piña, Gloria; Moldes, Angeles; Nascimento, Otaciro R.","Modulating the DNA cleavage ability of copper(ii) Schiff bases through ternary complex formation","New Journal of Chemistry","2018","42","18","15170","","10.1039/C8NJ03292K","","","1.54184","CuKα","","0.1085","0.0781","","","0.2059","0.2863","","","","","","1.093","","","","has coordinates","230489","2020-10-21","18:00:00",""
"7104005","11.696","","14.532","","16.561","","90","","90","","90","","2815","","293","2","293","2","","","","","","","synthesis as described","6","P b n 21","P 2c -2ab","33","","","","- C14 H36 Cl3 Co N6 O16 -","- C14 H36 Cl3 Co N6 O16 -","- C56 H144 Cl12 Co4 N24 O64 -","4","1","","Ivan Bernal; Manas K. Saha","An unprecedented trans-Oriented product fro the Cleavage of a Dipeptide","Chemical communications (Cambridge, England)","2003","","","","","10.1039/b212587k","","x-ray","0.71073","MoKα","","0.0796","0.0337","","","0.0838","0.1014","","","","","","1.015","","","","has coordinates","213973","2020-10-21","18:00:00",""
"7109033","9.4797","0.0008","19.1121","0.0012","41.8099","0.0015","90","","90","","90","","7575","0.8","190","","190","","","","","","","","","4","P b n 21","P 2c -2ab","33","","","","- C45 H51 N O4 -","- C45 H51 N O4 -","- C360 H408 N8 O32 -","8","2","","Jan Holub; Vaclav Eigner; Lukas Vrzal; Hana Dvorakova; Pavel Lhotak","Calix[4]arenes with intramolecularly bridged meta positions prepared via Pd-catalysed double C-H activation","Chem.Commun.","2013","49","","2798","","10.1039/c3cc40655e","","x-ray","1.5418","CuKα","","0.1355","0.1117","","","0.1847","0.1929","","","","3.28","3.28","2.98","","","","has coordinates","176432","2020-10-21","18:00:00",""
"7223123","10.7741","0.0002","11.3507","0.0002","28.2413","0.0006","90","","90","","90","","3453.73","0.11","173","2","173","2","","","","","","","","4","P b n 21","P 2c -2ab","33","Propranolol oxalate methanol solvate (2:1:1)","","","- C34.9 H47.6 N2 O8.9 -","- C34.9 H47.6 N2 O8.9 -","- C139.6 H190.4 N8 O35.6 -","4","1","","Stepanovs, D.; Jure, M.; Yanichev, A.; Belyakov, S.; Mishnev, A.","Molecular salts of propranolol with dicarboxylic acids: diversity of stoichiometry, supramolecular structures and physicochemical properties","CrystEngComm","2015","17","47","9023","","10.1039/C5CE01408E","","","0.71073","MoKα","","0.2359","0.0792","","","0.1215","0.1601","","","","","","0.988","","","","has coordinates","176429","2020-10-21","18:00:00",""
"9001111","12.072","","30.167","","7.1455","","90","","90","","90","","2602.22","","","","","","","","","","","","Shinkolobwe mine, Shaba, Zaire","3","P b n 21","P 2c -2ab","33","","","Billietite","- Ba O23 U6 -","- Ba O23 U6 -","- Ba4 O92 U24 -","4","1","","Pagoaga, M. K.; Appleman, D. E.; Stewart, J. M.","Crystal structures and crystal chemistry of the uranyl oxide hydrates becquerelite, billietite, and protasite Note: y-coordinate of O601u atom changed to make calculated bond lengths match those published","American Mineralogist","1987","72","","1230","1238","","","","","","","","","","","","","","","","","","","","","","has coordinates","291269","2024-04-18","16:14:40",""
"9004425","10.042","","17.349","","5.948","","90","","90","","90","","1036.25","","","","","","","","","","","","","4","P b n 21","P 2c -2ab","33","","","Shomiokite-(Y)","- C3 Na3 O12 Y -","- C3 Na3 O12 Y -","- C12 Na12 O48 Y4 -","4","1","","Grice, J. D.","The crystal structure of shomiokite-(Y)","The Canadian Mineralogist","1996","34","","649","655","","","","","","","","","","","","","","","","","","","","","","has coordinates","291351","2024-04-25","15:50:41",""
"9004629","6.9879","","16.4537","","17.2229","","90","","90","","90","","1980.23","","","","","","","","","","","","","5","P b n 21","P 2c -2ab","33","","","Marthozite","- Cu H16 O22 Se2 U3 -","- Cu H16 O22 Se2 U3 -","- Cu4 H64 O88 Se8 U12 -","4","1","","Cooper, M. A.; Hawthorne, F. C.","Structure topology and hydrogen bonding in mathozite, Cu[(UO2)3(SeO3)2O2](H2O)8, a comparison with guilleminite, Ba[(UO2)3(SeO3)2O2](H2O)3","The Canadian Mineralogist","2001","39","","797","807","10.2113/gscanmin.39.3.797","","","","","","","","","","","","","","","","","","","","","has coordinates","283960","2023-05-23","08:42:07",""
"9009788","4.916","","5.542","","11.78","","90","","90","","90","","320.94","","","","","","","","","","","","Grande Mesa, California, USA","3","P b n 21","P 2c -2ab","33","","","Stibiotantalite","- O4 Sb Ta -","- O4 Sb Ta -","- O16 Sb4 Ta4 -","4","1","","Dihlstrom, K.","Uber den bau des wahren antimontetroxyds und des damit isomorphen stibiotantalits, SbTaO4","Zeitschrift fur Anorganische und Allgemeine Chemie","1938","239","","57","64","","","","","","","","","","","","","","","","","","","","","","has coordinates","291735","2024-05-06","08:06:32",""
"9010599","12.0941","","30.211","","7.1563","","90","","90","","90","","2614.73","","","","","","","","","","","","Shaba, Democratic Republic of Congo","4","P b n 21","P 2c -2ab","33","","","Billietite","- Ba H22 O30 U6 -","- Ba H22 O30 U6 -","- Ba4 H88 O120 U24 -","4","1","","Finch, R. J.; Burns, P. C.; Hawthorne, F. C.; Ewing, R. C.","Refinement of the crystal structure of billietite, Ba [(UO2)6 O4 (OH)6] (H2O)8","The Canadian Mineralogist","2006","44","5","1197","1205","10.2113/gscanmin.44.5.1197","","","","","","","","","","","","","","","","","","","","","has coordinates","294025","2024-08-07","07:53:38",""
"9011747","4.875","","10.709","","28.18","","90","","90","","90","","1471.18","","","","","","","","","","","","Franklin, New Jersey","4","P b n 21","P 2c -2ab","33","","","Jerrygibbsite","- H2 Mn9 O18 Si4 -","- H2 Mn9 O18 Si4 -","- H8 Mn36 O72 Si16 -","4","1","","Kato, T.; Ito, Y.; Hashimoto, N.","The crystal structures of sonolite and jerrygibbsite Note: O12 z-coordinate changed to reproduce reported bond lengths","Neues Jahrbuch fur Mineralogie, Monatshefte","1989","1989","","410","430","","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:49",""