# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-28T12:35:57+02:00
# Query:
# SELECT data.*
# FROM
#  data 
# WHERE
#  (status is null or status != 'retracted') and
#  (sg LIKE 'P 21 2 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
"1502002","6.4777","0.0015","16.504","0.005","29.762","0.007","90","","90","","90","","3181.8","1.4","123","","123","","","","","","","","","3","P 21 2 21","P 2ac 2ac","18","","","","- C32 H56.76 O8.38 -","- C32 H53 O8.375 -","- C128 H212 O33.5 -","4","1","","Abbet, Christian; Neuburger, Markus; Wagner, Trixie; Quitschau, Melanie; Hamburger, Matthias; Potterat, Olivier","Phyteumosides A and B: new saponins with unique triterpenoid aglycons from Phyteuma orbiculare L.","Organic letters","2011","13","6","1354","1357","10.1021/ol200047v","","","0.71073","MoKα","","0.1551","0.088","","0.2294","0.1988","0.2294","","","","","","0.9538","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516553","16.435","0.003","17.3","0.004","20.951","0.004","90","","90","","90","","5957","2","150","2","150","2","","","","","","","","6","P 21 2 21","P 2ac 2ac","18","","","","- C112.5 H163 B2 F25 Ir2 P4 -","- C110 H157 B2 F25 Ir2 P4 -","- C220 H314 B4 F50 Ir4 P8 -","2","0.5","","Kumar, Amit; Johnson, Heather C.; Hooper, Thomas N.; Weller, Andrew S.; Algarra, Andrés G.; Macgregor, Stuart A.","Multiple metal-bound oligomers from Ir-catalysed dehydropolymerisation of H3B·NH3 as probed by experiment and computation","Chemical Science","2014","5","6","2546","","10.1039/c4sc00735b","","","0.71073","MoKα","","0.0451","0.034","","","0.0863","0.0927","","","","","","0.935","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1517744","6.5827","0.0006","7.8919","0.0007","15.4217","0.0014","90","","90","","90","","801.16","0.13","293","2","293","2","","","","","","","","5","P 21 2 21","P 2ac 2ac","18","","","","- C6 H5 N2 Ni O4 -","- C6 H5 N2 Ni O4 -","- C24 H20 N8 Ni4 O16 -","4","1","","Kang, Zixi; Xue, Ming; Fan, Lili; Huang, Lin; Guo, Lijia; Wei, Guoying; Chen, Banglin; Qiu, Shilun","Highly selective sieving of small gas molecules by using an ultra-microporous metal‒organic framework membrane","Energy Environ. Sci.","2014","7","12","4053","","10.1039/C4EE02275K","","","0.71073","MoKα","","0.0439","0.0416","","","0.0947","0.0964","","","","","","1.003","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1535856","8.755","","9.124","","10.518","","90","","90","","90","","840.184","","","","","","","","","","","","","4","P 21 2 21","P 2ac 2ac","18","","Na (Ti O) (P O4)","","- Na O5 P Ti -","- Na O5 P Ti -","- Na8 O40 P8 Ti8 -","8","2","","Nagornyi, P.G.; Kapshuk, A.A.; Slobodyanik, N.S.; Stus', N.V.","Synthesis and structure of sodium and titanium orthophosphate Na2 Ti2 P2 O10","Kristallografiya","1990","35","","634","637","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2009677","7.656","0.003","12.02","0.002","15.89","0.001","90","","90","","90","","1462.3","0.6","298","3","","","","","","","","","","5","P 21 2 21","P 2ac 2ac","","","","","- C9 H24 Cu N4 O5 -","- C9 H16 Cu N4 O5 -","- C36 H64 Cu4 N16 O20 -","4","1","AS1062","Tahirov, T.H.; Lu, T.-H.; Shu, K.; Chung, C.-S.","A copper(II) complex of the deprotonated anion of (2<i>R</i>,10<i>R</i>)-<i>N</i>,<i>N</i>'-dialanylpropylenediamine","Acta Crystallographica Section C","1994","50","5","710","712","10.1107/S0108270193010480","","","0.7093","MoKα","","","0.043","","","0.047","","","","","0.74","0.74","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"4061219","9.849","0.001","12.83","0.003","22.661","0.005","90","","90","","90","","2863.5","1","173","2","173","2","","","","","","","","7","P 21 2 21","P 2ac 2ac","18","","","","- C26 H27 F6 N O2.75 P2 Pt -","- C26 H27 F6 N O2.75 P2 Pt -","- C104 H108 F24 N4 O11 P8 Pt4 -","4","1","","Oberbeckmann-Winter, Nicola; Braunstein, Pierre; Welter, Richard","Electrophilic Activation: Unexpected Metal‒Metal Bond-Assisted Tl+ Chelation by a Pt-Benzyl Moiety Instead of Chloride Abstraction","Organometallics","2004","23","26","6311","6318","10.1021/om049282s","","","","","","","","","","","","","","","","","","","","","has coordinates","209881","2020-10-21","18:00:00",""
"4088843","10.0172","0.0003","13.846","0.0004","15.3156","0.0005","90","","90","","90","","2124.25","0.11","100","","100","","","","","","","","","8","P 21 2 21","P 2ac 2ac","18","","","","- C35 H68 B2 Cl2 F8 N2 Ni P4 -","- C35 H68 B2 Cl2 F8 N2 Ni P4 -","- C70 H136 B4 Cl4 F16 N4 Ni2 P8 -","2","0.5","","Stolley, Ryan M.; Darmon, Jonathan M.; Das, Parthapratim; Helm, Monte L.","Nickel Bis-Diphosphine Complexes: Controlling the Binding and Heterolysis of H2","Organometallics","2016","35","17","2965","","10.1021/acs.organomet.6b00486","","","0.71073","MoKα","","0.0602","0.0556","","","0.15","0.1552","","","","","","1.03","","","","has coordinates","237853","2020-10-21","18:00:00",""
"4502501","12.0852","0.0006","13.9747","0.0007","15.8477","0.0008","90","","90","","90","","2676.5","0.2","223","2","223","2","","","","","","","","6","P 21 2 21","P 2ac 2ac","18","","","","- C42 H52 I2 K2 N20 O19 -","- C42 H42 I2 K2 N20 O19 -","- C84 H84 I4 K4 N40 O38 -","2","0.5","","Feng, Xing; Du, Hao; Chen, Kai; Xiao, Xin; Luo, Shi-Xia; Xue, Sai-Feng; Zhang, Yun-Qian; Zhu, Qian-Jiang; Tao, Zhu; Zhang, Xiao-Yi; Wei, Gang","Design and Synthesis of Self-assembly Supramolecular Entities Based on Noncovalent Interaction of Cucurbit[5]uril, Metal Ions, and Hydroxybenzene or Its Derivatives","Crystal Growth & Design","2010","10","7","2901","","10.1021/cg901309b","","","0.71073","MoKα","","0.0409","0.0329","","","0.0725","0.0764","","","","","","1.047","","","","has coordinates","179556","2020-10-21","18:00:00",""
"7028659","14.9628","0.0004","15.0822","0.0003","16.1788","0.0005","90","","90","","90","","3651.1","0.17","173","2","173","2","","","","","","","","6","P 21 2 21","P 2ac 2ac","18","[(EtOH)DiPPImH]2ClNiCl4","","","- C68 H100 Cl6 N8 Ni O4 -","- C68 H100 Cl6 N8 Ni O4 -","- C136 H200 Cl12 N16 Ni2 O8 -","2","0.5","","Hameury, Sophie; de Frémont, Pierre; R Breuil, Pierre-Alain; Olivier-Bourbigou, Hélène; Braunstein, Pierre","Synthesis and characterization of oxygen-functionalised-NHC silver(i) complexes and NHC transmetallation to nickel(ii).","Dalton transactions (Cambridge, England : 2003)","2014","43","12","4700","4710","10.1039/c3dt52773e","","x-ray","0.71073","MoKα","","0.084","0.0637","","","0.0986","0.1029","","","","","","1.142","","","","has coordinates","179992","2020-10-21","18:00:00",""
"7115364","48.787","0.005","11.8679","0.0007","9.6762","0.0006","90","","90","","90","","5602.5","0.7","293","2","293.15","","","","","","","","","6","P 21 2 21","P 2ac 2ac","18","","","","- C26.5 H26 Br Cl N2 O5 -","- C26.5 H26 Br Cl N2 O5 -","- C212 H208 Br8 Cl8 N16 O40 -","8","2","","Haifeng Zheng; Peng He; Yangbin Liu; Yulong Zhang; Xiaohua Liu; Lili Lin; Xiaoming Feng","Efficient synthesis of carbazolespirooxindole skeletons via asymmetric Diels-Alder reaction of 3-vinylindoles and methyleneindolinones","Chem.Commun.","2014","50","","8794","","10.1039/C4cc03135K","","","0.7107","MoKα","","0.1796","0.1069","","","0.2378","0.2797","","","","","","0.953","","","","has coordinates","194155","2020-10-21","18:00:00",""
"7119014","8.9558","0.0008","11.4826","0.0007","21.7545","0.0018","90","","90","","90","","2237.1","0.3","150","","150","","","","","","","","synthesis as described","3","P 21 2 21","P 2ac 2ac","18","","","","- C55 H31 N3 -","- C55 H31 N3 -","- C110 H62 N6 -","2","0.5","","Helena Isla; Monika Srebro-Hooper; Marion Jean; Nicolas Vanthuyne; Thierry Roisnel; Jamie L. Lunkley; Gilles Muller; J. A. Gareth Williams; Jochen Autschbach; Jeanne Crassous","Conformational changes and chiroptical switching of enantiopure bis-helicenic terpyridine upon Zn^2+^ binding","Chem.Commun.","2016","52","","5932","","","","x-ray","0.71073","MoKα","","0.1014","0.0857","","","0.2137","0.2221","","","","","","1.065","","","","has coordinates,has disorder","183259","2020-10-21","18:00:00",""
"7151515","9.9698","0.0008","10.8697","0.0009","21.974","0.004","90","","90","","90","","2381.3","0.5","293","","293","","","","","","","","see paper","4","P 21 2 21","P 2ac 2ac","18","","tert-butyl(1R,2S,3R,aS)-3-methyl-2-(N-benzylamino)- cyclopentane-1-carboxylate","","- C26 H35 N O2 -","- C26 H35 N O2 -","- C104 H140 N4 O8 -","4","1","","Bunnage, Mark E.; Chippindale, Ann M.; Davies, Stephen G.; Parkin, Richard M.; Smith, Andrew D.; Withey, Jonathan M.","Asymmetric synthesis of (1R,2S,3R)-3-methylcispentacin and (1S,2S,3R)-3-methyltranspentacin by kinetic resolution of tert-butyl (�)-3-methylcyclopentene-1-carboxylateThis is one of a number of contributions from the current members of the Dyson Perrins Laboratory to mark the end of almost 90 years of organic chemistry research in that building, as all its current academic staff move across South Parks Road to a new purpose-built laboratory.","Organic & Biomolecular Chemistry","2003","1","21","3698","","10.1039/b306935b","","","1.5418","CuKα","","","0.0408","","","","0.0508","","","","","","1.0059","","","","has coordinates","211332","2020-10-21","18:00:00",""
"7204293","14.208","0.0017","16.706","0.002","21.054","0.0009","90","","90","","90","","4997.4","0.9","293","2","293","2","","","","","","","","3","P 21 2 21","P 2ac 2ac","18","(H-DAD+)2(TCNDQ2-)","","","- C38 H42 N8 -","- C38 H41.96 N8 -","- C228 H251.76 N48 -","6","1.5","","Nishimura, Kazukuni; Khasanov, Salavat S.; Saito, Gunzi","Charge transfer, proton transfer and clathrate compounds of dihydrotetracyanodiphenoquinodimethane (H2TCNDQ) having highly acidic protonsElectronic supplementary information (ESI) available: elemental analysis results for H2TCNDQ complexes. See http://www.rsc.org/suppdata/jm/b1/b109503j/","Journal of Materials Chemistry","2002","12","6","1693","","10.1039/b109503j","","","0.71073","MoKα","","0.1048","0.088","","","0.2483","0.2746","","","","","","1.128","","","","has coordinates","176432","2020-10-21","18:00:00",""
"7715189","10.3951","0.0002","18.2575","0.0003","10.0206","0.0002","90","","90","","90","","1901.8","0.06","100.15","","100.15","","","","","","","","","6","P 21 2 21","P 2ac 2ac","18","","","","- C16 H18 Au F6 N4 P -","- C16 H18 Au F6 N4 P -","- C64 H72 Au4 F24 N16 P4 -","4","1","","Sookai, Sheldon; Akerman, Matthew P.; Munro, Orde Q.","Chiral Au(III) chelates exhibit unique NCI-60 cytotoxicity profiles and interactions with human serum albumin.","Dalton transactions (Cambridge, England : 2003)","2024","53","11","5089","5104","10.1039/d3dt04024k","","","0.71073","MoKα","","0.0548","0.0456","","","0.13","0.1433","","","","","","1.0459","","","","has coordinates","290969","2024-04-04","23:32:53",""
"9005553","15.328","","4.04","","23.054","","90","","90","","90","","1427.62","","","","","","","","","","","","Tuscany, Italy","3","P 21 2 21","P 2ac 2ac","18","","","Moeloite","- Pb6 S17 Sb6 -","- Pb6 S17 Sb6 -","- Pb12 S34 Sb12 -","2","0.5","","Orlandi, P.; Meerschaut, A.; Palvadeau, P.; Merlino, S.","Lead-antimony sulfosalts from Tuscany (Italy). V. Definition and crystal structure of moeloite, Pb6Sb6S14(S3), a new mineral from the Ceragiola marble quarry","European Journal of Mineralogy","2002","14","","599","606","10.1127/0935-1221/2002/0014-0599","","","","","","","","","","","","","","","","","","","","","has coordinates","291351","2024-04-25","15:50:42",""
"9010404","7.0079","","11.0665","","9.9634","","90","","90","","90","","772.691","","","","","","","","","","","","Synthetic","4","P 21 2 21","P 2ac 2ac","18","","","Kentrolite","- Mn2 O9 Pb2 Si2 -","- Mn2 O9 Pb2 Si2 -","- Mn8 O36 Pb8 Si8 -","4","1","","Dorsam, G.; Liebscher, A.; Wunder, B.; Franz, G.","Crystal structures of synthetic melanotekite (Pb2Fe2Si2O9), kentrolite (Pb2Mn2Si2O9), and the aluminum analogue (Pb2Al2Si2O9)","American Mineralogist","2008","93","","573","583","10.2138/am.2008.2594","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:45",""