# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-24T11:55:25+01:00
# Query:
# SELECT data.*
# FROM
#  data 
# WHERE
#  (status is null or status != 'retracted') and
#  (sg LIKE 'P 21 a b' 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
"1517827","7.737","0.003","10.541","0.004","19.242","0.008","90","","90","","90","","1569.3","1.1","293","2","293","2","","","","","","","","4","P 21 a b","P -2b 2a","29","","","","- C19 H12 Cl2 N2 -","- C19 H12 Cl2 N2 -","- C76 H48 Cl8 N8 -","4","1","","Qian, Guangyin; Hong, Xiaohu; Liu, Bingxin; Mao, Hong; Xu, Bin","Rhodium-catalyzed regioselective C-h chlorination of 7-azaindoles using 1,2-dichloroethane.","Organic letters","2014","16","20","5294","5297","10.1021/ol502447w","","","0.71073","MoKα","","0.0506","0.0432","","","0.1124","0.1211","","","","","","1.036","","","","has coordinates","176729","2020-10-21","18:00:00",""
"2001694","7.732","0.002","9.533","0.003","14.725","0.005","90","","90","","90","","1085.4","0.6","","","","","","","","","","","","4","P 21 a b","P -2b 2a","","","","","- C9 H16 O2 S2 -","- C9 H16 O2 S2 -","- C36 H64 O8 S8 -","4","1","SE1014","Brunck, J.-S.; Voss, J.; Olbrich, F.; Viebrock, H.","Structure and configuration of the Michael adduct of 2-(methylthio)thiolane <i>S</i>-oxide and butenone at 173 K","Acta Crystallographica Section C","1993","49","5","934","936","10.1107/S0108270192013350","","","1.54051","Cu","","","","","","","","","","","","","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2101206","7.057","0.001","14.317","0.001","16.047","0.002","90","","90","","90","","1621.3","0.3","250","","250","","","","","","","","","3","P 21 a b","P -2b 2a","29","","6-acetyl-2-ethyl-1,1,3,3,5-pentamethylindan","","- C18 H26 O -","- C18 H26 O -","- C72 H104 O4 -","4","1","SH0044","De Ridder, Dirk J.A.^3^; Čapková, Pavla^4^; Hatjisymeon, Kostas^5^; Fraanje, Jan; Schenk, Henk","Crystal studies of musk compounds. VIII. Structures of five homologues of musk phantolid","Acta Crystallographica Section B","1994","50","5","607","616","10.1107/S0108768194001497","","","1.5418","CuKα","","0.085","0.085","","0.118","0.118","","","","0.352","0.352","0.352","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2107328","5.4559","","5.436","","16.4297","","90","","90","","90","","487.277","","","","","","","","","","","","","3","P 21 a b","P -2b 2a","29","","Bi2 (W O6)","","- Bi2 O6 W -","- Bi2 O6 W -","- Bi8 O24 W4 -","4","1","","Rae, A.D.; Withers, R.L.; Thompson, J.G.","Structure refinement of commensurately modulated bismuth tungstate, Bi2 W O6","Acta Crystallographica B (39,1983-)","1991","47","","870","881","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2202818","8.0835","0.0004","8.1546","0.0003","13.7591","0.0007","90","","90","","90","","906.97","0.07","293","2","","","","","","","","","","5","P 21 a b","P -2b 2a","29","","","","- C4 H12 N2 O5 S -","- C4 H12 N2 O5 S -","- C16 H48 N8 O20 S4 -","4","1","OB6301","Richeng Xuan; Weixiao Hu; Zhongyu Yang; Rirong Xuan","<small>DL</small>-2-Amino-2-thiazoline-4-carboxylic acid trihydrate","Acta Crystallographica Section E","2003","59","11","o1707","o1709","10.1107/S1600536803022360","","","0.71073","MoKα","","","0.0234","","","","0.0815","","","","","","1.072","","","","has coordinates,has Fobs","201973","2020-10-21","18:00:00",""
"4022136","7.9954","0.0003","10.9216","0.0003","14.4612","0.0009","90","","90","","90","","1262.79","0.1","295","2","295","2","","","","","","","","4","P 21 a b","P -2b 2a","29","","","","- C11 H24 N2 O3 -","- C11 H24 N2 O3 -","- C44 H96 N8 O12 -","4","1","","Albrecht Berkessel; Katrin Roland; Michael Schröder; Jörg M. Neudörfl; Johann Lex","Enantiomerically Pure Isophorone Diamine [3-(Aminomethyl)-3,5,5-trimethylcyclohexylamine]: A Chiral 1,4-Diamine Building Block Made Available on Large Scale","Journal of Organic Chemistry","2006","71","","9312","9318","10.1021/jo0613737","","","0.71073","MoKα","","0.0638","0.0399","","","0.0838","0.0927","","","","","","0.991","","","","has coordinates","178399","2020-10-21","18:00:00",""
"4029789","8.28","0.0003","9.8354","0.0005","10.7554","0.0004","90","","90","","90","","875.89","0.06","123","2","123","2","","","","","","","synthesis as described","5","P 21 a b","P -2b 2a","29","","","","- C6 H7 Cl I N -","- C6 H7 Cl I N -","- C24 H28 Cl4 I4 N4 -","4","1","","Raatikainen, Kari; Cametti, Massimo; Rissanen, Kari","The subtle balance of weak supramolecular interactions: The hierarchy of halogen and hydrogen bonds in haloanilinium and halopyridinium salts.","Beilstein journal of organic chemistry","2010","6","","4","","10.3762/bjoc.6.4","","x-ray","0.71073","MoKα","","0.0209","0.0182","","","0.0328","0.0335","","","","","","1.045","","","","has coordinates","178476","2020-10-21","18:00:00",""
"7028168","10.0224","0.0009","16.5596","0.0015","5.0126","0.0005","90","","90","","90","","831.93","0.13","293","2","293","2","","","","","","","","5","P 21 a b","P -2b 2a","29","","Lithium zinc phosphate hydrate","","- H2 Li O5 P Zn -","- H2 Li O5 P Zn -","- H16 Li8 O40 P8 Zn8 -","8","2","","Jensen, Torben R.","A new polymorph of LiZnPO4·H2O; synthesis, crystal structure and thermal transformation","Journal of the Chemical Society, Dalton Transactions","1998","","13","2261","","10.1039/a802113i","","","0.71073","MoKα","","0.0292","0.029","","0.0718","0.0717","","","","1.061","1.064","1.064","","","","","has coordinates","179987","2020-10-21","18:00:00",""
"7031177","17.814","0.003","25.489","0.005","10.209","0.002","90","","90","","90","","4635.5","1.5","293","2","293","2","","","","","","","","6","P 21 a b","P -2b 2a","29","","","","- C45 H45 Cl2 Ir O4 P2 -","- C45 H45 Cl2 Ir O4 P2 -","- C180 H180 Cl8 Ir4 O16 P8 -","4","1","","Albertin, Gabriele; Antoniutti, Stefano; Bacchi, Alessia; Pelizzi, Giancarlo; Piasente, Francesca","Iridium-assisted C?C bond cleavage of 1-alkyne by water: preparation of new alkyl derivatives","Dalton Transactions","2003","","14","2881","","10.1039/b303635a","","","0.71069","MoKα","","0.1416","0.0842","","","0.2056","0.2466","","","","","","1.041","","","","has coordinates","198676","2020-10-21","18:00:00",""
"7151707","5.7334","0.0009","7.899","0.0012","47.642","0.007","90","","90","","90","","2157.6","0.6","293","2","293","2","","","","","","","","4","P 21 a b","P -2b 2a","29","","","","- C10 H12 O3 Se -","- C10 H12 O3 Se -","- C80 H96 O24 Se8 -","8","2","","Bhuyan, Bhaskar J.; Mugesh, Govindasamy","Synthesis, characterization and antioxidant activity of angiotensin converting enzyme inhibitors.","Organic & biomolecular chemistry","2011","9","5","1356","1365","10.1039/C0OB00823K","","","0.71073","MoKα","","0.0789","0.0529","","","0.0921","0.0993","","","","","","1.149","","","","has coordinates","180303","2020-10-21","18:00:00",""
"7200785","7.7618","0.0006","22.981","0.003","5.6539","0.0003","90","","90","","90","","1008.51","0.16","293","2","293","2","","","","","","","","4","P 21 a b","P -2b 2a","29","","","","- C12 H10 N2 O -","- C12 H10 N2 O -","- C48 H40 N8 O4 -","4","1","","Bacchi, Alessia; Carcelli, Mauro; Chiodo, Tiziana; Cantoni, Giulia; De Filippo, Cecilia; Pipolo, Silvio","A discussion on the solid state organization of 4-pyridyl imino compounds and on the co-crystallization between their molecular precursors","CrystEngComm","2009","11","7","1433","","10.1039/b821909e","","","1.54178","CuKα","","0.0617","0.043","","","0.0991","0.1097","","","","","","0.958","","","","has coordinates","202017","2020-10-21","18:00:00",""
"7213319","9.527","0.002","12.367","0.005","18.594","0.007","90","0.03","90","0.03","90","0.02","2190.8","1.3","293","2","293","2","","","","","","","","3","P 21 a b","P -2b 2a","29","","","","- C28 H25 N3 -","- C28 H25 N3 -","- C112 H100 N12 -","4","1","","Mahato, Shashi B.; Garai, Subhadra; Weber, Manuela; Luger, Peter","Synthesis of novel 1-methylindole trimer and tetramer under Friedel‒Crafts reaction conditions and determination of their structures by X-ray crystallography","Journal of the Chemical Society, Perkin Transactions 1","2000","","16","2767","","10.1039/b002074p","","","1.5418","CuKα","","0.0781","0.0459","","","0.1079","0.1226","","","","","","1.074","","","","has coordinates","180464","2020-10-21","18:00:00",""
"9011153","6.472","","10.724","","5.259","","90","","90","","90","","365.005","","","","","","","","","","","","Synthetic","4","P 21 a b","P -2b 2a","29","","","Thermonatrite","- C H2 Na2 O4 -","- C H2 Na2 O4 -","- C4 H8 Na8 O16 -","4","1","","Wu, K. K.; Brown, I. D.","A neutron diffraction study of Na2CO3*H2O","Acta Crystallographica, Section B","1975","31","","890","892","10.1107/S0567740875004001","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""