# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-12-30T17:13:07+01:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'private communication') 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
"1000006","10.93","0.0009","12.7162","0.0011","15.7085","0.0013","90","","90","","90","","2183.3","0.3","150","2","150","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","tetracycline hydrochloride","","","- C22 H25 Cl N2 O8 -","- C22 H25 Cl N2 O8 -","- C88 H100 Cl4 N8 O32 -","4","1","","Armel Le Bail","","Personal Communication to COD","","","","","","","","","0.6883","synchrotron","","0.0633","0.0502","","","0.1116","0.1161","","","","","","0.969","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1100193","6.3611","0.0016","16.313","0.004","8.646","0.0015","90","","96.089","0.018","90","","892.122","","","","213","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","4,4'-Di-t-butylazobenzene","","- C20 H26 N2 -","- C52 H88 N4 -","- C104 H176 N8 -","2","0.5","","K.Harms; M.Marsch","","Private Communication","2000","","","","","","","","","","","","6.55","","","6.55","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1100194","8.3847","0.0002","6.8914","0.0004","14.8257","0.0004","90","","98.28","0.003","90","","847.734","","","","223","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","2-(Adamantyl)-7-nitrofluorene","","- C23 H23 N O2 -","- C29 H37 N O2 -","- C58 H74 N2 O4 -","2","0.5","","K.Harms; M.Marsch","","Private Communication","2000","","","","","","","","","","","","5.82","","","5.82","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1100195","20.449","0.002","12.7631","0.0012","16.5388","0.0015","90","","90","","90","","4316.5","","","","208","","","","","","","","","6","P c a 21","P 2c -2ac","29","","bis(tris(1,2-Dimethoxyethane-O,O')-lithium) bis(μ~2~-chloro)-(μ~2~-oxo)-dich loro-tetraoxo-di-molybdenum","","- C24 H60 Cl4 Li2 Mo2 O17 -","- C24 H60 Cl4 Li2 Mo2 O17 -","- C96 H240 Cl16 Li8 Mo8 O68 -","4","1","","K.Harms; M.Marsch","","Private Communication","2000","","","","","","","","","","","","6.76","","","6.76","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1100196","30.5918","0.0013","30.5918","0.0013","7.7464","0.001","90","","90","","120","","6278.28","","","","","","","","","","","","","3","R -3 :H","-R 3","148","","1-(2-Hydroxyprop-2-yl)pyrene","","- C19 H16 O -","- C19 H16 O -","- C342 H288 O18 -","18","1","","K.Harms; M.Marsch","","Private Communication","2000","","","","","","","","","","","","5.07","","","5.07","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1100197","7.163","0.002","17.466","0.006","10.565","0.003","90","","93.9","0.03","90","","1318.71","","","","197","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Bromo(trimethyl)stibinimino-trimethylstibine","","- C6 H18 Br N Sb2 -","- C6 H18 Br N Sb2 -","- C24 H72 Br4 N4 Sb8 -","4","1","","U.Muller; K.Dehnicke; R.Hillwig; K.Harms; J.Pebler; A.Pilz","","Private Communication","2000","","","","","","","","","","","","6.46","","","6.46","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1100232","18.11","0.002","7.229","0.001","17.624","0.002","90","","118.15","0.01","90","","2034.37","","","","198","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","(N,N,N',N'-Tetramethylethylenediamine-N,N')-bis(pentafluorophenyl)-cadmium","","- C18 H16 Cd F10 N2 -","- C36 H32 Cd F20 N4 -","- C144 H128 Cd4 F80 N16 -","4","0.5","","Harms, K.; Boche, G.; Marsch, M.","","Private Communication","2001","","","","","","","","","","","","2.52","","","2.52","","","","","","","","","","","has coordinates","177962","2020-10-21","18:00:00",""
"1100233","8.449","0.001","9.895","0.0007","17.837","0.002","90","","101.507","0.006","90","","1461.25","","","","193","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3-(2,3,3a,4,5,11a-Hexahydrobenzo(f)furo(3,2-c)quinolin-4-yl)-1-propanol","","- C18 H21 N O2 -","- C18 H21 N O2 -","- C72 H84 N4 O8 -","4","1","","Harms, K.; Boche, G.; Marsch, M.","","Private Communication","2001","","","","","","","","","","","","3.83","","","3.83","","","","","","","","","","","has coordinates","177962","2020-10-21","18:00:00",""
"1100234","29.6297","0.0013","8.8309","0.0006","12.8246","0.0008","90","","91.36","0.005","90","","3354.7","","","","213","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Methyl 3-phenyl-2-(N-methyl-N-t-butoxycarbonyl)aminopropanoate","","- C16 H23 N O4 -","- C16 H23 N O4 -","- C128 H184 N8 O32 -","8","1","","Harms, K.; Boche, G.; Marsch, M.","","Private Communication","2001","","","","","","","","","","","","4.73","","","4.73","","","","","","","","","","","has coordinates","177962","2020-10-21","18:00:00",""
"1100236","10.1124","0.0017","10.7593","0.0018","10.894","0.0017","114.874","0.016","99.97","0.009","98.896","0.012","1024.21","","","","223","","","","","","","","","5","P -1","-P 1","2","","bis(μ~2~-2,2,2-Trifluoro-1,1-diphenylethoxo)-tetrakis(tetrahydrofuran-O)-di-lithium","","- C44 H52 F6 Li2 O6 -","- C94 H120 F12 Li4 O12 -","- C94 H120 F12 Li4 O12 -","1","0.5","","Boche, G.; Adler, M.; Adler, S.; Marsch, M.; Harms, K.","","Private Communication","2001","","","","","","","","","","","","6.1","","","6.1","","","","","","","","","","","has coordinates","177962","2020-10-21","18:00:00",""
"1100237","8.249","0.004","11.771","0.009","12.354","0.008","92.23","0.08","98.82","0.07","90.19","0.08","1184.43","","","","293","","","","","","","","","4","P -1","-P 1","2","","2,2,2-Trifluoro-1,1-diphenylethanol","","- C14 H11 F3 O -","- C14 H11 F3 O -","- C56 H44 F12 O4 -","4","2","","Boche, G.; Adler, M.; Adler, S.; Marsch, M.; Harms, K.","","Private Communication","2001","","","","","","","","","","","","8.89","","","8.89","","","","","","","","","","","has coordinates","177962","2020-10-21","18:00:00",""
"1100238","16.254","0.0006","14.669","0.0006","11.657","0.0005","90","","90","","90","","2779.38","","","","193","","","","","","","","","5","P n m a","-P 2ac 2n","62","","(μ~2~-Dimethylamido-N,N)-(μ~2~-1-naphthoxo)-bis(1,2-bis(dimethylamino)ethane-N,N')-di-lithium","","- C24 H45 Li2 N5 O -","- C36 H83 Li4 N9 O -","- C144 H332 Li16 N36 O4 -","4","0.5","","Boche, G.; Marsch, M.; Harms, K.","","Private Communication","2001","","","","","","","","","","","","8.15","","","8.15","","","","","","","","","","","has coordinates","177962","2020-10-21","18:00:00",""
"1100246","11.738","0.009","12.401","0.008","12.538","0.008","115.51","0.03","95.46","0.04","115.22","0.03","1400.66","","","","173","","","","","","","","","6","P -1","-P 1","2","","bis(μ~2~-bis((4-Methoxyphenyl)vinyl)(phenyl)sulfonyl-O,O')-bis(N,N,N',N'-tetr amethylethylenediamine-N,N')-di-lithium","","- C56 H72 Li2 N4 O8 S2 -","- C112 H140 Li4 N8 O16 S4 -","- C112 H140 Li4 N8 O16 S4 -","1","0.5","","K.Harms; M.Marsch; G.Boche","","Private Communication","2001","","","","","","","","","","","","3.88","","","3.88","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1100247","6.9896","0.0006","10.791","0.0009","10.8567","0.0009","112.96","0.009","102.224","0.01","99.372","0.01","708.959","","","","193","","","","","","","","","3","P -1","-P 1","2","","3,5,6,8-Tetramethyldeca-1,9-diene-4,7-diol","","- C14 H26 O2 -","- C28 H52 O4 -","- C56 H104 O8 -","2","1","","K.Harms","","Private Communication","2001","","","","","","","","","","","","4.02","","","4.02","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1100248","7.8808","0.0015","15.3984","0.0009","11.8722","0.0015","90","","108.801","0.009","90","","1363.84","","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,8-Dihydroxy-2,4,5,7-tetramethyloctane-3,6-diyl bis(4-methoxybenzenecarboxyla te)","","- C28 H38 O8 -","- C56 H76 O16 -","- C112 H152 O32 -","2","0.5","","K.Harms","","Private Communication","2001","","","","","","","","","","","","6.76","","","6.76","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1100250","10.0153","0.001","16.3832","0.0016","17.871","0.002","90","","90","","90","","2932.32","","","","193","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","2,2,2',2',2'',2'',2''',2''',5,5',5'',5'''-Dodecamethyl-4,4':6',4'':6'',4'''-qu ater-1,3-dioxane","","- C28 H50 O8 -","- C28 H50 O8 -","- C112 H200 O32 -","4","1","","K.Harms","","Private Communication","2002","","","","","","","","","","","","6.84","","","6.84","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1101056","6.8078","0.0001","9.3184","0.0002","17.5481","0.0003","90","","90","","90","","1113.21","0.03","120","2","120","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C13 H13 N O3 -","- C13 H13 N O3 -","- C52 H52 N4 O12 -","4","1","","Coles, Simon J.; Hursthouse, Michael B.; Whitby, Richard J.; Hunter, Rupert","","private communication","","","","","","","","","","","","","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1101063","5.4473","0.0008","14.839","0.002","5.6185","0.0008","90","","90","","90","","454.15","0.12","485","5","485","5","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca2 Fe2 O5 -","- Ca2 Fe2 O5 -","- Ca8 Fe8 O20 -","4","0.5","","Kruger, Hannes; Kahlenberg, Volker","","'Unpublished'","","","","","","","","","","","","","","","","","","","","","2.73","2.73","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1101064","5.4589","0.0008","14.907","0.002","5.6277","0.0008","90","","90","","90","","457.95","0.12","700","5","700","5","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca2 Fe2 O5 -","- Ca2 Fe2 O5 -","- Ca8 Fe8 O20 -","4","0.5","","Kruger, Hannes; Kahlenberg, Volker","","'Unpublished'","","","","","","","","","","","","","","","","","","","","","2.87","2.87","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1101065","5.472","0.0008","14.975","0.002","5.6368","0.0008","90","","90","","90","","461.89","0.12","900","5","900","5","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca2 Fe2 O5 -","- Ca2 Fe2 O5 -","- Ca8 Fe8 O20 -","4","0.5","","Kruger, Hannes; Kahlenberg, Volker","","'Unpublished'","","","","","","","","","","","","","","","","","","","","","3.18","3.18","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1101066","5.4421","0.0008","14.785","0.002","5.6112","0.0008","90","","90","","90","","451.5","0.12","300","2","300","2","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca2 Fe2 O5 -","- Ca2 Fe2 O5 -","- Ca8 Fe8 O20 -","4","0.5","","Kruger, Hannes; Kahlenberg, Volker","","'Unpublished'","","","","","","","","","","","","","","","","","","","","","2.9","2.9","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1101101","17.397","0.0005","8.81986","0.00023","4.90794","0.00012","90","","90","","90","","753.07","0.05","","","","","","","","","","","","3","P b a m","","","","","","- O5 P V -","- O10 P2 V2 -","- O40 P8 V8 -","4","0.5","","Richard Harlow; Zhigang Li; Normal Herron; Harold Horowitz; Eugene McCarron; James Richardson; Brian Toby","The Crystal Structure of the Gamma Phase of Vanadyl Phosphate, gamma-VOPO4, Solved and Refined Using Both Synchrotron and Neutron Powder Diffraction Data","unpublished","","","","","","","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1101113","4.827522","0.000018","4.827522","","24.40002","0.00013","90","","90","","120","","492.458","","295","","295","","","","","","","","","5","R -3 :H","-R 3","148","Iron Ammonium Sulfate","","","- Fe H4 N O8 S2 -","- Fe H4.948 N1.237 O8 S2 -","- Fe3 H14.844 N3.711 O24 S6 -","3","0.166667","","Richard L. Harlow; John M. Novak","","Unpublished","","","","","","","","","","","","","","","","","","","","","","","","","","","has coordinates","208365","2020-10-21","18:00:00",""
"1511747","19.246","","4.342","","10.283","","90","","108.28","","90","","815.945","","","","","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","La4 B4 I5","","- B4 I5 La4 -","- B4 I5 La4 -","- B8 I10 La8 -","2","0.25","","Mattausch, H.J.; Simon, A.","Lanthanum boride iodide","Private Communication","1996","1996","","1","1","","","","","","","","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512900","15.21","0.005","16.146","0.005","21.18","0.007","90","","102.499","0.007","90","","5078","3","168","2","168","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C36 H24 O13 Ti3 -","- C36 H24 O13 Ti3 -","- C144 H96 O52 Ti12 -","4","1","","Timothy J. Boyle; Louis J. Tribby; Todd M. Alam; Scott D. Bunge; Gregory P. Holland","Catechol derivatives of Group 4 and 5 compounds","Personal Communication to COD","2013","","","","","","","","0.71073","MoKα","","0.2089","0.0916","","","0.1984","0.2275","","","","","","0.854","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512901","23.432","0.005","15.464","0.004","28.175","0.007","90","","98.929","0.004","90","","10086","4","203","2","203","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","(2) [Zr(cat)2(py)]4","","","- C68 H52 N4 O17 Zr4 -","- C68 H52 N4 O17 Zr4 -","- C272 H208 N16 O68 Zr16 -","4","1","","Timothy J. Boyle; Louis J. Tribby; Todd M. Alam; Scott D. Bunge; Gregory P. Holland","Catechol derivatives of Group 4 and 5 compounds","Personal Communication to COD","2013","","","","","","","","0.71073","MoKα","","0.1883","0.1186","","","0.3028","0.3372","","","","","","0.967","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512912","14.316","0.002","14.728","0.002","25.401","0.004","81.535","0.003","84.447","0.003","61.118","0.003","4636.4","1.2","273","2","273","2","","","","","","","","4","P -1","-P 1","2","(9a) Zr5(m-O)3(OPc)6(Onep)8","","","- C64 H130 O23 Zr5 -","- C64 H130 O23 Zr5 -","- C128 H260 O46 Zr10 -","2","1","","Timothy J. Boyle; Leigh Anna M. Ottley; Mark A. Rodriguez","Structurally characterized carboxylic acid modified zirconium alkoxides for the production of zirconium oxide thin films","Personal Communication to COD","2013","","","","","","","","0.71073","MoKα","","0.1244","0.0783","","","0.1829","0.2053","","","","","","1.023","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512913","10.8196","0.0008","19.1126","0.0014","12.074","0.0009","90","","93.189","0.001","90","","2492.9","0.3","168","2","168","2","","","","","","","","4","P 1 21 1","P 2yb","4","(10) Zr2(OBc)(ONep)7","","","- C40 H86 O9 Zr2 -","- C40 H86 O9 Zr2 -","- C80 H172 O18 Zr4 -","2","1","","Timothy J. Boyle; Leigh Anna M. Ottley; Mark A. Rodriguez","Structurally characterized carboxylic acid modified zirconium alkoxides for the production of zirconium oxide thin films","Personal Communication to COD","2013","","","","","","","","0.71073","MoKα","","0.1045","0.0987","","","0.2869","0.2948","","","","","","1.326","","","","has coordinates","205758","2020-10-21","18:00:00",""
"1528778","12.1904","","3.7485","","5.5296","","90","","107.039","","90","","241.588","","","","","","","","","","","","","2","C 1 2/m 1","-C 2y","12","","Ti O2","","- O2 Ti -","- O2 Ti -","- O16 Ti8 -","8","1","","Ouhenia, S.; Belkhir, M.A.; Samah, M.","Structure of beta - Ti O2","Private Communication","2006","1","","1","1","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1534625","10.5322","","10.5322","","7.7371","","90","","90","","90","","858.255","","","","","","","","","","","","","5","P 4/m b m","-P 4 2ab","127","","(Cr (N H3)6) (Cr (N H3)2 F4) (B F4)2","","- B2 Cr2 F12 H24 N8 -","- B2 Cr2 F12 H24 N8 -","- B4 Cr4 F24 H48 N16 -","2","0.125","","Goebbels, D.; Meyer, G.","Hexaamminechromium diamminetetrafluorochromate(III) bis(tetrafluoroborate)","Private Communication","2001","2001","","1","1","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1534659","4.0866","","4.0866","","6.8538","","90","","90","","90","","114.461","","","","","","","","","","","","","3","P 4/n m m :2","-P 4a 2a","129","","","","- Ce Cl O -","- Ce Cl O -","- Ce2 Cl2 O2 -","2","0.125","","Schnick, W.","Cerium chloride oxide","Private Communication","2004","2004","","1","1","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"1537148","13.865","","12.163","","7.087","","90","","90.7","","90","","1195.06","","","","","","","","","","","","","4","A 1 2/a 1","-A 2ya","15","","Li2 Ba (P2 O7)","","- Ba Li2 O7 P2 -","- Ba Li2 O7 P2 -","- Ba8 Li16 O56 P16 -","8","1","","Kutoglu, A.; Allmann, R.; Nikolov, V.; Petrov, K.","The crystal structure of Li2 Ba P2 O7","Private Communication","2003","2003","","1","1","","","","","","","","","","","","","","","","","","","","","","has coordinates","209181","2020-10-21","18:00:00",""
"1541857","15.678","","8.6611","","7.1199","","90","","90","","90","","966.802","","","","","","","","","","","","","4","P n n m","-P 2 2n","58","","(Sc2 (O H)2 (H2 O)10) Cl4 (H2 O)2","","- Cl4 H26 O14 Sc2 -","- Cl4 H26 O14 Sc2 -","- Cl8 H52 O28 Sc4 -","2","0.25","","Levason, W.; Reid, G.; Webster, M.","Crystal structure of di(mue-hydroxo) bis(pentaaquascandium(III)) tetrachloride dihydrate at 120 K","Private Communication","2002","2002","","1","1","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"3000008","27.063","0.003","16.349","0.0013","17.5384","0.0015","90","","125.301","0.005","90","","6333.1","1.1","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C54 H74 N14 Ni O24 -","- C54 H74 N14 Ni O24 -","- C216 H296 N56 Ni4 O96 -","4","0.5","","Alfonso Fernández-Botello; Miguel Quirós; Juan M. Salas","","Personal Communication to COD","","","","","","","","","0.71073","MoKα","","0.0551","0.0416","","","0.1084","0.117","","","","","","1.009","","","","has coordinates","176722","2020-10-21","18:00:00",""
"3000244","9.955","0.0013","14.29","0.0019","14.3979","0.0019","90","","91.09","0.002","90","","2047.8","0.5","90","2","90","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C18 H18 Ag2 Fe N6 -","- C18 H18 Ag2 Fe N6 -","- C72 H72 Ag8 Fe4 N24 -","4","1","","Rodriguez Velamazan","","Personal communication to COD","2019","","","","","","","","0.71073","MoKα","","0.0507","0.04","","","0.1308","0.1407","","","","","","1.012","","","","has coordinates","215475","2020-10-21","18:00:00",""
"3000277","8.4537","0.0004","10.9203","0.0005","18.0807","0.0012","90","","90.945","0.003","90","","1668.93","0.16","100","2","100","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C17 H14 Au Cl N O P -","- C17 H14 Au Cl N O P -","- C68 H56 Au4 Cl4 N4 O4 P4 -","4","1","","Daniel Kratzert","","Personal communication to COD","2023","","","","","","","x-ray","0.71073","MoKα","","0.0147","0.0131","","","0.029","0.0296","","","","","","1.146","","","","has coordinates,has Fobs","285197","2023-07-13","11:34:54",""
"3000395","19.3247","0.0003","8.8795","0.0001","12.7062","0.0002","90","","108.332","0.001","90","","2069.65","0.05","","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","{2-amino-2-[mu- butyl(amidate)]-4clhoride}diplatinum(III)","","- C10 H26 Cl4 N4 O2 Pt2 -","- C10 H26 Cl4 N4 O2 Pt2 -","- C40 H104 Cl16 N16 O8 Pt8 -","4","0.5","","Vinci, Doriana; Chateigner, Daniel","","Personal communication to COD","2022","","","","","","","","","","","","","","","","","","","","","","","","","","has coordinates,has Fobs","276504","2022-07-03","16:08:44",""
"3000396","17.4485","0.0004","13.007","0.0002","11.9676","0.0002","90","","108.578","0.001","90","","2574.55","0.08","293","","293","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C5 H15 Cl3 N2 O2 Pt -","- C5 H15 Cl3 N2 O2 Pt -","- C40 H120 Cl24 N16 O16 Pt8 -","8","2","","Vinci, Doriana; Chateigner, Daniel","","Personal communication to COD","2022","","","","","","","","0.71073","MoKα","","0.0525","0.0273","","","","","","","","","","1.1248","","","","has coordinates,has disorder,has Fobs","276505","2022-07-03","16:11:06",""
"3000397","37.154","0.002","5.9294","0.0003","21.808","0.0012","90","","105.654","0.002","90","","4626.1","0.4","293","","293","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C5 H12 Cl3 N2 Pt -","- C5 H12 Cl3 N2 Pt -","- C80 H192 Cl48 N32 Pt16 -","16","2","","Vinci, Doriana; Chateigner, Daniel","","Personal communication to COD","2022","","","","","","","","0.71073","MoKα","","0.0907","0.0422","","0.0784","0.0445","0.0416","","","","","","1.057","","","","has coordinates,has disorder,has Fobs","276506","2022-07-03","16:12:13",""
"3000398","4.1881","0.0001","9.4591","0.0002","10.1852","0.0002","102.793","0.001","91.304","0.001","100.914","0.001","385.478","0.015","293","","293","","","","","","","","","6","P -1","-P 1","2","","","","- C14 H14 Cl2 N2 O2 Pt -","- C14 H14 Cl2 N2 O2 Pt -","- C14 H14 Cl2 N2 O2 Pt -","1","0.5","","Vinci, Doriana; Chateigner, Daniel","","Personal communication to COD","2022","","","","","","","","0.71073","MoKα","","0.0437","0.0276","","0.0341","0.0226","0.0213","","","","","","1.0937","","","","has coordinates,has Fobs","276507","2022-07-03","16:13:10",""
"3000405","3.98329","","3.98329","","10.83074","","90","","90","","90","","171.847","","","","","","","","","","","","","3","I 4/m m m","-I 4 2","139","TbMn2Ge2","","","- Ge4 Mn4 Tb2 -","- Ge16 Mn16 Tb4 -","- Ge16 Mn16 Tb4 -","1","0.03125","","Shuai Huang","","Personal communication to COD","2022","","","","","","","","","","","","","","","","","","","","","","","","","","has coordinates","278662","2022-10-20","14:19:13",""
"3000415","6.4","0.0001","9.9684","0.0002","25.9394","0.0006","90","","90","","90","","1654.88","0.06","296.15","","296.15","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C19 H20 O6 -","- C19 H20 O6 -","- C76 H80 O24 -","4","1","","Phansuang Udomputtimekakul","","Personal communication to COD","2022","","","","","","","x-ray","0.71073","MoKα","K-L~3~","0.0571","0.0393","","","0.0822","0.0896","","","","","","1.04","","","","has coordinates","279663","2022-12-01","01:43:27",""
"3000419","3.039","","3.039","","12.395","","90","","90","","120","","99.138","","","","","","","","","","","","","3","P 63/m m c","-P 6c 2c","194","AgCuO2","","","- Ag Cu O2 -","- Ag Cu O2 -","- Ag2 Cu2 O4 -","2","0.0833333","","Amira. T. Mohamed; M.M.Arman.; Ebtesam.E.Ateia.","A facile novel synthesis of AgCuO2 delafossite nanoparticles and evaluation of their antibacterial activity","Personal communication to COD","2022","","","","","","","","","","","","","","","","","","","","","","","","","","has coordinates","278814","2022-10-26","11:36:32",""
"3000420","3.039101","","3.039101","","18.59","","90","","90","","120","","148.696","","","","","","","","","","","","","3","R -3 m :H","-R 3 2""","166","AgCuO2","","","- Ag Cu O2 -","- Ag1.5 Cu1.5 O3 -","- Ag3 Cu3 O6 -","2","0.0555556","","Amira. T. Mohamed; M.M.Arman; Ebtesam.E.Ateia.","A facile novel synthesis of AgCuO2 delafossite nanoparticles and evaluation of their antibacterial activity","Personal communication to COD","2022","","","","","","","","","","","","","","","","","","","","","","","","","","has coordinates","278815","2022-10-26","11:38:06",""
"3000425","3.56288","0.00009","11.50615","0.0003","4.37149","0.00012","90","","90","","90","","179.209","0.008","","","","","","","","","","","","2","P m m n :2","-P 2ab 2a","59","V2O5","","","- O5.19 V2 -","- O5.19342 V2 -","- O10.3868 V4 -","2","0.25","","Correal, Sergio; Hernandez-Gomez, Daniel; Esquivel, Andrea Steffania; Cardona-Rodriguez, Alexander; Reiber, Andreas; Gonzalez-Hernandez, Rafael; Ramirez, Juan Gabriel","Tuning electronic and magnetic properties through disorder in V2O5 nanoparticles","Personal communication to COD","2023","","","","","","powder diffraction","","","","","","","","","","","","","1.68","","","","","","","has coordinates","280392","2023-01-17","17:14:05",""
"3000426","3.56442","0.00008","11.51144","0.00027","4.37362","0.00015","90","","90","","90","","179.457","0.008","","","","","","","","","","","","2","P m m n :2","-P 2ab 2a","59","V2O5","","","- O2.54 V -","- O2.54122 V -","- O10.1649 V4 -","4","0.5","","Correal, Sergio; Hernandez-Gomez, Daniel; Esquivel, Andrea Steffania; Cardona-Rodriguez, Alexander; Reiber, Andreas; Gonzalez-Hernandez, Rafael; Ramirez, Juan Gabriel","Tuning electronic and magnetic properties through disorder in V2O5 nanoparticles","Personal communication to COD","2023","","","","","","powder diffraction","","","","","","","","","","","","","1.65","","","","","","","has coordinates","280393","2023-01-17","17:15:15",""
"3000427","3.56462","0.00012","11.512","0.0005","4.37445","0.00025","90","","90","","90","","179.51","0.014","","","","","","","","","","","","2","P m m n :2","-P 2ab 2a","59","V2O5","","","- O2.41 V0.88 -","- O2.41139 V0.88015 -","- O9.64556 V3.5206 -","4","0.5","","Correal, Sergio; Hernandez-Gomez, Daniel; Esquivel, Andrea Steffania; Cardona-Rodriguez, Alexander; Reiber, Andreas; Gonzalez-Hernandez, Rafael; Ramirez, Juan Gabriel","Tuning electronic and magnetic properties through disorder in V2O5 nanoparticles","Personal communication to COD","2023","","","","","","powder diffraction","","","","","","","","","","","","","1.61","","","","","","","has coordinates","280394","2023-01-17","17:15:55",""
"3000428","3.5641","0.00006","11.51208","0.00022","4.37296","0.0001","90","","90","","90","","179.423","0.006","","","","","","","","","","","","2","P m m n :2","-P 2ab 2a","59","V2O5","","","- O2.54 V -","- O2.53894 V -","- O10.1557 V4 -","4","0.5","","Correal, Sergio; Hernandez-Gomez, Daniel; Esquivel, Andrea Steffania; Cardona-Rodriguez, Alexander; Reiber, Andreas; Gonzalez-Hernandez, Rafael; Ramirez, Juan Gabriel","Tuning electronic and magnetic properties through disorder in V2O5 nanoparticles","Personal communication to COD","2023","","","","","","powder diffraction","","","","","","","","","","","","","1.6","","","","","","","has coordinates","280395","2023-01-17","17:16:37",""
"3000429","3.56414","0.00004","11.51106","0.00015","4.37148","0.00006","90","","90","","90","","179.349","0.004","","","","","","","","","","","","2","P m m n :2","-P 2ab 2a","59","V2O5","","","- O10.04 V4.01 -","- O10.037 V4.0086 -","- O10.037 V4.0086 -","1","0.125","","Correal, Sergio; Hernandez-Gomez, Daniel; Esquivel, Andrea Steffania; Cardona-Rodriguez, Alexander; Reiber, Andreas; Gonzalez-Hernandez, Rafael; Ramirez, Juan Gabriel","Tuning electronic and magnetic properties through disorder in V2O5 nanoparticles","Personal communication to COD","2023","","","","","","powder diffraction","","","","","","","","","","","","","1.62","","","","","","","has coordinates","280396","2023-01-17","17:17:42",""
"3000430","3.56457","0.00004","11.51194","0.00016","4.37263","0.00007","90","","90","","90","","179.431","0.004","","","","","","","","","","","","2","P m m n :2","-P 2ab 2a","59","V2O5","","","- O2.44 V0.96 -","- O2.43697 V0.95915 -","- O9.74788 V3.8366 -","4","0.5","","Correal, Sergio; Hernandez-Gomez, Daniel; Esquivel, Andrea Steffania; Cardona-Rodriguez, Alexander; Reiber, Andreas; Gonzalez-Hernandez, Rafael; Ramirez, Juan Gabriel","Tuning electronic and magnetic properties through disorder in V2O5 nanoparticles","Personal communication to COD","2023","","","","","","powder diffraction","","","","","","","","","","","","","1.53","","","","","","","has coordinates","280397","2023-01-17","17:18:31",""
"3000434","5.3318","0.0001","5.56744","0.0001","7.63787","0.00013","90","","90","","90","","226.726","0.007","","","","","","","","","","","","4","P b n m","-P 2c 2ab","62","","","","- Cr0.5 Fe0.5 Gd O3 -","- Cr0.5 Fe0.5 Gd O3 -","- Cr2 Fe2 Gd4 O12 -","4","0.5","","Young Jai Choi","'Giant and highly anisotropic magnetocaloric effects in single crystals of disordered-perovskite R Cr 0.5 Fe 0.5 O 3 (R= Gd, Er)'","Personal communication to COD","2023","","","","","","powder diffraction","","","X-ray","","","","","","","","","2.0851","","","","","","","","has coordinates","282111","2023-03-29","08:10:08",""
"3000435","5.2411","0.0002","5.5451","0.0002","7.5496","0.0003","90","","90","","90","","219.41","0.014","","","","","","","","","","","","4","P b n m","-P 2c 2ab","62","","","","- Cr0.5 Er Fe0.5 O3 -","- Cr0.5 Er Fe0.5 O3 -","- Cr2 Er4 Fe2 O12 -","4","0.5","","Young Jai Choi","' Giant and highly anisotropic magnetocaloric effects in single crystals of disordered-perovskite RCr 0.5 Fe 0.5 O 3 (R= Gd, Er)'","Personal communication to COD","2023","","","","","","powder diffraction","","","X-ray","","","","","","","","","3.715","","","","","","","","has coordinates","282114","2023-03-29","08:24:48",""
"3500000","10.3396","0.001","9.1777","0.0009","11.246","0.0011","90","","91.063","0.001","90","","1066.99","0.18","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","indium (III) nitrate pentahydrate","","","- H10 In N3 O14 -","- H10 In N3 O14 -","- H40 In4 N12 O56 -","4","1","","Daniel C. M. Whynot; Yaoting Zhang; Arthur D. Hendsbee; Cory C. Pye; Jason D. Masuda","","Personal communication to COD","2011","","","","","","","","0.71073","MoKα","","0.0249","0.0229","","","0.0553","0.0566","","","","","","1.067","","","","has coordinates","176722","2020-10-21","18:00:00",""
"3500001","8.172","0.001","9.1441","0.0006","11.945","0.002","105.26","0.01","95.1","0.01","115.58","0.01","755.39","0.19","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C18 H38 Fe N8 O18 -","- C18 H38 Fe N8 O18 -","- C18 H38 Fe N8 O18 -","1","0.5","","Miguel Quirós; Juan M. Salas","","Personal communication to COD","2011","","","","","","","","0.71073","MoKα","","0.0425","0.0391","","","0.1296","0.1315","","","","","","1.596","","","","has coordinates,has Fobs","176722","2020-10-21","18:00:00",""
"3500002","11.8698","0.0012","5.6782","0.001","12.9832","0.0013","90","","107.681","0.011","90","","833.7","0.2","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C10 H18 Mg N8 O8 -","- C10 H18 Mg N8 O8 -","- C20 H36 Mg2 N16 O16 -","2","0.5","","Mohammad Abul Haj; Miguel Quirós; Juan M. Salas","","Personal communication to COD","2011","","","","","","","","0.71073","MoKα","","0.2879","0.1289","","","0.2397","0.3358","","","","","","1.108","","","","has coordinates","176722","2020-10-21","18:00:00",""
"3500003","3.681","0.0002","14.1272","0.0005","10.8138","0.0005","90","","98.267","0.003","90","","556.5","0.04","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C5 H5 N3 O2 -","- C5 H5 N3 O2 -","- C20 H20 N12 O8 -","4","1","","Martin Lutz","","Personal communication to COD","2011","","","","","","","","0.71073","MoKα","","0.0501","0.0385","","","0.1012","0.1081","","","","","","1.07","","","","has coordinates,has Fobs","201981","2020-10-21","18:00:00",""
"3500004","9.023","0.001","12.463","0.001","14.771","0.001","90","","147.229","0.005","90","","899.1","0.18","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C12 H12 Co N10 O2 S2 -","- C12 H12 Co N10 O2 S2 -","- C24 H24 Co2 N20 O4 S4 -","2","0.5","","Abderrahman Rahmani; M. Angustias Romero; Miguel Quirós; Juan M. Salas; René Faure","","Personal communication to COD","2011","","","","","","","","0.71073","MoKα","","0.0239","0.0239","","","0.0606","0.0606","","","","","","0.886","","","","has coordinates","176722","2020-10-21","18:00:00",""
"3500005","26.13","0.003","16.618","0.002","9.5517","0.001","90","","102.083","0.009","90","","4055.7","0.8","297","1","297","1","","","","","","","","6","C 1 2/m 1","-C 2y","12","","","","- C22 H25 N14 O9.75 Pd Pt -","- C22 H25 N14 O9.75 Pd Pt -","- C88 H100 N56 O39 Pd4 Pt4 -","4","0.5","","Mohammad Abul Haj; Miguel Quirós; Juan M. Salas","","Personal communication to COD","2011","","","","","","","","0.71073","MoKα","","0.1823","0.1103","","","0.2492","0.3005","","","","","","1.174","","","","has coordinates,has Fobs","188514","2020-10-21","18:00:00",""
"3500006","15.37","0.003","18.304","0.004","13.372","0.003","90","","90","","90","","3762","1.4","295","2","295","2","","","","","","","","6","P n a 21","P 2c -2n","33","","","","- C30 H54 N14 Ni O3 S -","- C30 H48 N14 Ni O3 S -","- C120 H192 N56 Ni4 O12 S4 -","4","1","","Mohammad Abul Haj; Miguel Quirós; Juan M. Salas","","Personal communication to COD","2011","","","","","","","","0.71073","MoKα","","0.128","0.0636","","0.1673","0.1386","","","","1.005","1.148","1.148","","","","","has coordinates","176722","2020-10-21","18:00:00",""
"3500007","15.349","0.003","18.253","0.004","13.274","0.003","90","","90","","90","","3718.9","1.4","253","2","253","2","","","","","","","","6","P n a 21","P 2c -2n","33","","","","- C30 H54 N14 Ni O3 S -","- C30 H48 N14 Ni O3 S -","- C120 H192 N56 Ni4 O12 S4 -","4","1","","Mohammad Abul Haj; Miguel Quirós; Juan M. Salas","","Personal communication to COD","2011","","","","","","","","0.71073","MoKα","","0.2234","0.0643","","0.1057","0.0801","","","","0.816","1.11","1.11","","","","","has coordinates","176722","2020-10-21","18:00:00",""
"3500008","7.342","0.001","10.922","0.002","11.245","0.002","90","","102.17","0.01","90","","881.5","0.3","295","","293","2","","","","","","","Local laboratory","5","P 1 21 1","P 2yb","4","","","","- C10 H18 Co N8 O8 -","- C10 Co N8 O8 -","- C20 Co2 N16 O16 -","2","1","","Mohammad Abul Haj; Miguel Quirós; Juan M. Salas; René Faure","","Personal communication to COD","2011","","","","","","","","0.71073","xray","","","0.066","","","0.081","","","","","2.807","2.807","","","","","has coordinates,has Fobs","176668","2020-10-21","18:00:00",""
"3500009","11.915","0.003","7.247","0.002","9.663","0.002","90","","113.34","0.01","90","","766.1","0.3","4.2","","4.2","","","","","","","","","2","P 1 21/n 1","-P 2yn","14","","decafluorocyclohexene","","- C6 F10 -","- C6 F10 -","- C24 F40 -","4","1","","Armel Le Bail","Data reduction to |Fhkl|","Personal communication to COD","2012","","","","","","","neutron","1.909","ConstantWavelengthNeutronDiffraction","","","","","","","","","","","","","","","","","has coordinates","176722","2020-10-21","18:00:00",""
"3500010","9.6031","0.0005","26.6153","0.0015","9.8157","0.0006","90","","92.812","0.001","90","","2505.8","0.2","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C12 H25 Cl4 N8 O8.5 Ru -","- C12 H25 Cl4 N8 O8.5 Ru -","- C48 H100 Cl16 N32 O34 Ru4 -","4","1","","Carlos Sánchez; Juan M. Salas; Miguel Quirós; M. Purificación Sánchez","Ru(IV) complex with 5-methyl-7-oxo(4H)-1,2,4-triazolo-[1,5-a]-pyrimidine","Personal communication to COD","2012","","","","","","","","0.71073","MoKα","","0.0966","0.0929","","","0.2232","0.2328","","","","","","1.347","","","","has coordinates,has Fobs","188514","2020-10-21","18:00:00",""
"3500011","12.017","0.003","17.129","0.004","11.657","0.002","90","","118.283","0.014","90","","2113","0.9","293","2","293","2","","","","","","","","8","P 1 21/c 1","-P 2ybc","14","","","","- C30 H40 Cd Cl2 F4 N12 O6 S2 -","- C30 H40 Cd Cl2 F4 N12 O6 S2 -","- C60 H80 Cd2 Cl4 F8 N24 O12 S4 -","2","0.5","","Alfonso Fernández-Botello; Miguel Quirós; Virtudes Moreno","A Cd(II) polymeric compound with fluconazol","Personal communication to COD","2012","","","","","","","","0.71073","MoKα","","0.0728","0.0545","","0.152","0.1316","","","","1.197","1.197","1.197","","","","","has coordinates","176723","2020-10-21","18:00:00",""
"3500012","15.258","0.003","9.19","0.002","19.901","0.004","90","","128.6","0.03","90","","2180.9","1.2","293","2","293","2","","","","","","","","8","P 1 21/c 1","-P 2ybc","14","","","","- C30 H44 Cl2 Cu F4 N12 O8 S2 -","- C30 H22 Cl2 Cu F4 N12 O8 S2 -","- C60 H44 Cl4 Cu2 F8 N24 O16 S4 -","2","0.5","","Alfonso Fernández-Botello; Miguel Quirós; Virtudes Moreno","A Cu(II) polymeric compound with fluconazol","Personal communication to COD","2012","","","","","","","","0.71073","MoKα","","0.2407","0.1248","","0.3248","0.2162","","","","1.23","1.282","1.282","","","","","has coordinates,has disorder","176723","2020-10-21","18:00:00",""
"3500013","13.542","0.002","17.9856","0.0018","15.072","0.003","90","","121.326","0.009","90","","3135.8","0.9","293","2","293","2","","","","","","","","9","P 1 21/c 1","-P 2ybc","14","","","","- C22 H24 Cl F6 N4 O2 P Ru S -","- C22 H24 Cl F6 N4 O2 P Ru S -","- C88 H96 Cl4 F24 N16 O8 P4 Ru4 S4 -","4","1","","Miguel Quirós","[Ru(bpy)2Cl(DMSO)](PF6).H2O","Personal communication to COD","2012","","","","","","","","0.71073","MoKα","","0.1204","0.0699","","","0.1931","0.2229","","","","","","1.145","","","","has coordinates,has Fobs","188514","2020-10-21","18:00:00",""
"3500014","12.886","0.006","8.883","0.0012","5.4423","0.0027","90","","106.905","0.006","90","","596","0.4","295","","295","","","","","","","","synthetic","3","C 1 2/c 1","-C 2yc","15","Calcium dialuminate","tetraaluminium calcium heptaoxide","Grossite","- Al4 Ca O7 -","- Al4 Ca O7 -","- Al16 Ca4 O28 -","4","0.5","","Efremov, V. A.; Gutnikov, S. I.; Kartashov, A. A.; Lazoryak, B.I.","Average grossite crystal structure","Personal communication to COD","2012","","","","","","powder diffraction","x-ray","1.5406","CuKα~1~","","","","","","","","","","","","","","","","","has coordinates","180538","2020-10-21","18:00:00",""
"3500015","7.789","0.008","8.743","0.009","10.883","0.012","90","","102.76","0.008","90","","722.8","1.3","293","","293","","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C12 H22 O11 -","- C12 H22 O11 -","- C24 H44 O22 -","2","1","","Luca Russo; Saulius Gražulis; Gintautas Bagdziunas","Structure of Sucrose","Personal communication to COD","2013","","","","","","","","0.71075","MoKα","","","0.0289","","","","0.0684","","","","","","1.051","","","","has coordinates,has Fobs","176722","2020-10-21","18:00:00",""
"3500016","10.99","0.002","11.41","0.003","13.062","0.003","109.668","0.004","106.72","0.004","104.309","0.004","1365.5","0.5","100","2","100","2","","","","","","","","4","P -1","-P 1","2","Unknown","","","- C36 H25 N O3 -","- C36 H25 N O3 -","- C72 H50 N2 O6 -","2","1","","John P Rappai","Acta","Personal communication to COD","2014","","","","","","","","0.71073","MoKα","","0.0802","0.0447","","","0.0986","0.1099","","","","","","1.024","","","","has coordinates","176722","2020-10-21","18:00:00",""
"3500017","10.99","0.002","11.41","0.003","13.062","0.003","109.668","0.004","106.72","0.004","104.309","0.004","1365.5","0.5","100","2","100","2","","","","","","","","4","P -1","-P 1","2","Unknown","4-(2-(9H-fluoren-9-ylideneamino)phenyl)-2-hydroxy-2,5-diphenylfuran-3(2H)-one","","- C35 H23 N O3 -","- C35 H23 N O3 -","- C70 H46 N2 O6 -","2","1","","John P Rappai","unknown","Personal communication to COD","2014","","","","","","","","0.71073","MoKα","","0.0802","0.0447","","","0.0986","0.1099","","","","","","1.024","","","","has coordinates","176722","2020-10-21","18:00:00",""
"3500018","7.5336","0.0003","3.9605","0.0002","22.3029","0.0008","90","","93.1813","0.0014","90","","664.42","0.05","150","","150","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C7 H4 Br N -","- C7 H4 Br N -","- C28 H16 Br4 N4 -","4","1","","Thierry Maris","3-bromobenzonitrile","Personal communication to COD","2014","","","","","","","x-ray","1.54178","CuKα","","0.0306","0.0304","","","0.0831","0.0839","","","","","","1.074","","","","has coordinates,has Fobs","176722","2020-10-21","18:00:00",""
"3500019","17.8999","0.0005","6.6415","0.0002","18.0718","0.0005","90","","99.2688","0.0012","90","","2120.36","0.11","150","","150","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Benzenemethanaminium, N,N,N-trimethyl-, chloride (1:1)","","- C10 H16 Cl N -","- C10 H16 Cl N -","- C80 H128 Cl8 N8 -","8","2","","Thierry Maris","N,N,N-trimethyl-1-phenylmethanaminium chloride","Personal communication to COD","2019","","","","","","","x-ray","1.54178","CuKα","","0.0353","0.0347","","","0.0957","0.0962","","","","","","1.086","","","","has coordinates,has Fobs","245327","2020-10-21","18:00:00",""
"3500020","6.2577","0.0003","7.7878","0.0004","16.1579","0.0008","90","","97.32","0.003","90","","781.02","0.07","100","","100","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Benzenesulfonyl chloride, 4-chloro-","","- C6 H4 Cl2 O2 S -","- C6 H4 Cl2 O2 S -","- C24 H16 Cl8 O8 S4 -","4","1","","Thierry Maris","4-Chlorobenzenesulfonyl chloride","Personal communication to COD","2019","","","","","","","","1.54178","CuKα","","0.0362","0.0355","","","0.0935","0.0944","","","","","","1.11","","","","has coordinates,has Fobs","245328","2020-10-21","18:00:00",""
"3500021","3.9122","0.0002","13.604","0.0007","7.4016","0.0004","90","","100.411","0.002","90","","387.44","0.04","100","","100","","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C11 H7 N -","- C11 H7 N -","- C22 H14 N2 -","2","1","","Thierry Maris","1-naphtonitrile","Personal communication to COD","2014","","","","","","","","1.54178","CuKα","","0.0494","0.0485","","","0.1229","0.1251","","","","","","1.09","","","","has coordinates,has Fobs","176722","2020-10-21","18:00:00",""
"3500022","5.754","0.003","5.939","0.003","12.786","0.006","98.28","0.03","94.04","0.03","90.83","0.03","431.2","0.4","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- F9 Fe H2 O Pb3 -","- F9 Fe H2 O Pb3 -","- F18 Fe2 H4 O2 Pb6 -","2","1","","Armel Le Bail","Crystal structure of Pb3FeF9.H2O","Personal communication to COD","2015","","","","","","","","0.71069","MoKα","","0.1514","0.0934","","","0.1751","0.1944","","","","","","1.194","","","","has coordinates,has Fobs","176668","2020-10-21","18:00:00",""
"3500023","14.7968","0.0014","11.8592","0.0011","9.4389","0.0009","90","","97.488","0.002","90","","1642.2","0.3","90","2","90","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Cd3 H16 O20 S3 -","- Cd3 H16 O20 S3 -","- Cd12 H64 O80 S12 -","4","0.5","","Marilyn Olmstead","Cadmium Sulfate 8/3 hydrate","Personal communication to COD","2015","","","","","","","","0.71073","MoKα","","0.013","0.0126","","","0.0295","0.0297","","","","","","1.194","","","","has coordinates,has Fobs","176722","2020-10-21","18:00:00",""
"3500024","5.7567","0.0002","25.8548","0.0011","8.7938","0.0004","90","","100.04","0.002","90","","1288.81","0.09","150","","150","","","","","","","","","4","C 1 c 1","C -2yc","9","4-Acetamidophenyl salicylate","4-Acetamidophenyl 2-hydroxybenzoate","","- C15 H13 N O4 -","- C15 H13 N O4 -","- C60 H52 N4 O16 -","4","1","","Thierry Maris","4-Acetamidophenyl 2-hydroxybenzoate","Personal communication to COD","2015","","","","","","","x-ray","1.54178","CuKα","","0.0411","0.0411","","","0.0954","0.0954","","","","","","1.135","","","","has coordinates,has Fobs","137673","2020-10-21","18:00:00",""
"3500025","7.7082","0.0004","5.9107","0.0003","7.7227","0.0004","90","","100.378","0.003","90","","346.1","0.03","100","2","100","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C10 H8 -","- C10 H8 -","- C40 H32 -","4","1","","Tobias Stürzer; Saulius Gražulis","A structure of Azulene","Personal communication to COD","2015","","","","","","","","1.3418","GaKα","","0.0452","0.0366","","","0.0749","0.078","","","","","","1.203","","","","has coordinates,has disorder","152584","2020-10-21","18:00:00",""
"3500026","7.6385","0.0004","7.773","0.0004","11.041","0.0006","90","","90","","90","","655.55","0.06","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C4 H9 N O6 -","- C4 H9 N O6 -","- C16 H36 N4 O24 -","4","1","","Tobias Stürzer; Saulius Gražulis","private communication","Personal communication to COD","2015","","","","","","","","1.3418","GaKα","","0.0217","0.0212","","","0.0571","0.0575","","","","","","1.061","","","","has coordinates","152583","2020-10-21","18:00:00",""
"3500027","6.8358","0.0003","10.0116","0.0006","11.6421","0.0006","90","","90","","90","","796.75","0.07","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","mer-Tri(ammine)tri(nitrito-N)cobalt(III)","","- Co H9 N6 O6 -","- Co H9 N6 O6 -","- Co4 H36 N24 O24 -","4","1","","Miguel Quirós","Redetermination of mer-[Co(NH3)3(NO2)3]","Personal communication to COD","2016","","","","","","","","0.71073","MoKα","","0.0311","0.0264","","","0.0531","0.0544","","","","","","1.106","","","","has coordinates,has Fobs","176658","2020-10-21","18:00:00",""
"3500028","6.3287","0.0004","7.4523","0.0004","16.8507","0.001","90","","92.703","0.004","90","","793.85","0.08","100","","100","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","2-Formylnaphthalene","2-Naphthalenecarboxaldehyde","","- C11 H8 O -","- C11 H8 O -","- C44 H32 O4 -","4","1","","Thierry Maris","2-Naphthalenecarboxaldehyde","Personal communication to COD","2016","","","","","","","x-ray","1.34139","GaKα","","0.0648","0.048","","","0.1243","0.1373","","","","","","1.039","","","","has coordinates,has Fobs","177179","2020-10-21","18:00:00",""
"3500029","5.0373","0.0002","8.7819","0.0003","11.2288","0.0004","73.632","0.002","85.635","0.002","82.993","0.002","472.58","0.03","100","","100","","","","","","","","","5","P -1","-P 1","2","2-Naphthylsulfonyl chloride","2-Naphthalenesulfonyl chloride","","- C10 H7 Cl O2 S -","- C10 H7 Cl O2 S -","- C20 H14 Cl2 O4 S2 -","2","1","","Thierry Maris","2-Naphthylsulfonyl chloride","Personal communication to COD","2016","","","","","","","x-ray","1.34139","GaKα","","0.0329","0.0312","","","0.0868","0.0885","","","","","","1.058","","","","has coordinates,has Fobs","177180","2020-10-21","18:00:00",""
"3500030","7.9943","0.0005","12.4491","0.0009","12.9791","0.0009","90","","90","","90","","1291.7","0.15","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Benzyltriethylammonium chloride","Benzenemethanaminium, N,N,N-triethyl-, chloride (1:1)","","- C13 H22 Cl N -","- C13 H22 Cl N -","- C52 H88 Cl4 N4 -","4","1","","Thierry Maris","Benzyltriethylammonium chloride","Personal communication to COD","2016","","","","","","","x-ray","1.34139","GaKα","","0.0341","0.0336","","","0.0868","0.0872","","","","","","1.102","","","","has coordinates,has Fobs","177181","2020-10-21","18:00:00",""
"3500031","4.3237","0.0002","10.1666","0.0004","16.3253","0.0006","90","","90","","90","","717.62","0.05","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","2,6-Dibromoaniline","benzenamine, 2,6-dibromo-","","- C6 H5 Br2 N -","- C6 H5 Br2 N -","- C24 H20 Br8 N4 -","4","1","","Thierry Maris","2,6-Dibromoaniline","Personal communication to COD","2016","","","","","","","x-ray","1.34139","GaKα","","0.0228","0.0227","","","0.0587","0.059","","","","","","1.15","","","","has coordinates,has Fobs","177182","2020-10-21","18:00:00",""
"3500032","8.5171","0.0005","8.4949","0.0005","12.0795","0.0007","90","","106.13","0.002","90","","839.57","0.09","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","3,5-Dinitrobenzyl chloride","Benzene, 1-(chloromethyl)-3,5-dinitro-","","- C7 H5 Cl N2 O4 -","- C7 H5 Cl N2 O4 -","- C28 H20 Cl4 N8 O16 -","4","1","","Thierry Maris","3,5-Dinitrobenzyl chloride","Personal communication to COD","2019","","","","","","","x-ray","1.34139","GaKα","","0.028","0.0262","","","0.0716","0.0733","","","","","","1.058","","","","has coordinates,has Fobs","245329","2020-10-21","18:00:00",""
"3500033","3.6601","0.0002","6.0299","0.0003","8.3765","0.0004","103.24","0.003","102.529","0.003","95.29","0.003","173.701","0.016","100","","100","","","","","","","","","4","P -1","-P 1","2","Benzene, 1,4-diisocyanato-","1,4-Diisocyanatobenzene","","- C8 H4 N2 O2 -","- C8 H4 N2 O2 -","- C8 H4 N2 O2 -","1","0.5","","Thierry Maris","1,4-Diisocyanatobenzene","Personal communication to COD","2019","","","","","","","x-ray","1.34139","GaKα","","0.0453","0.0426","","","0.1057","0.1075","","","","","","1.085","","","","has coordinates,has Fobs","245330","2020-10-21","18:00:00",""
"3500034","7.1996","0.0003","17.0679","0.0007","7.1221","0.0003","90","","115.205","0.001","90","","791.85","0.06","100","","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Benzoic acid, 4-cyano-, methyl ester","Methyl p-cyanobenzoate","","- C9 H7 N O2 -","- C9 H7 N O2 -","- C36 H28 N4 O8 -","4","1","","Thierry Maris","","Personal communication to COD","2016","","","","","","","x-ray","1.34139","GaKα","","0.039","0.0382","","","0.1034","0.1047","","","","","","1.097","","","","has coordinates,has Fobs","177185","2020-10-21","18:00:00",""
"3500035","8.812","0.003","11.308","0.004","23.127","0.007","90","","95.91","0.02","90","","2292.3","1.3","298","2","298","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C17 H22 Cl2 Cu N4 O9 -","- C17 H22 Cl2 Cu N4 O9 -","- C68 H88 Cl8 Cu4 N16 O36 -","4","1","","Juergen Lange","","Personal communication to COD","2016","","","","","","","","0.71069","MoKα","","0.0545","0.045","","0.1504","0.1348","","","","1.084","1.087","1.087","","","","","has coordinates,has Fobs","183201","2020-10-21","18:00:00",""
"3500036","9.746","0.003","17.215","0.005","11.36","0.004","90","","112.99","0.01","90","","1754.6","1","299","2","299","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C19 H20 Cu N2 O2 -","- C19 H20 Cu N2 O2 -","- C76 H80 Cu4 N8 O8 -","4","1","","Juergen Lange","","Personal communication to COD","2016","","","","","","","","0.71069","MoKα","","0.0381","0.0303","","0.0885","0.0739","","","","1.125","1.085","1.085","","","","","has coordinates,has Fobs","183218","2020-10-21","18:00:00",""
"3500037","5.2467","0.0007","7.783","0.002","7.582","0.006","90","","101.39","0.02","90","","303.5","0.3","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","catena-((μ~6~-Hydrogen (+)-tartrato)-sodium)","","- C4 H5 Na O6 -","- C4 H5 Na O6 -","- C8 H10 Na2 O12 -","2","1","","Armel Le Bail","","Personal communication to COD","2016","","","","","","","","0.71069","MoKα","","0.0522","0.0441","","","0.1203","0.1289","","","","","","1.167","","","","has coordinates,has Fobs","283804","2023-05-16","14:26:38",""
"3500038","7.618","0.008","9.945","0.016","7.219","0.004","90","","90","","90","","546.9","1.1","293","2","293","2","","","","","","","","4","C 2 2 21","C 2c 2","20","","Calcium tartrate anhydrous form II","","- C4 H4 Ca O6 -","- C4 H4 Ca O6 -","- C16 H16 Ca4 O24 -","4","0.5","","Armel Le Bail","","Personal communication to COD","2016","","","","","","","","0.71069","MoKα","","0.0927","0.0532","","","0.1162","0.1342","","","","","","1.149","","","","has coordinates,has Fobs","183932","2020-10-21","18:00:00",""
"3500039","6.86394","","7.76619","","12.06935","","90","","90","","90","","643.377","","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C4 H5 Ca O6 -","- C4 Ca O6 -","- C16 Ca4 O24 -","4","1","","Armel Le Bail","Calcium tartrate anhydrous form I","Personal communication to COD","2016","","","","","","powder diffraction","","1.54178","X-ray","","","","","","","","","10.2796","","","","","","","","has coordinates,has Fobs","183933","2020-10-21","18:00:00",""
"3500040","16.3767","0.0004","16.3767","0.0004","5.3443","0.0001","90","","90","","120","","1241.29","0.05","200","","200","","","","","","","","","3","R -3 :H","-R 3","148","hexa(bromomethyl)benzene","Benzene, 1,2,3,4,5,6-hexakis(bromomethyl)-","","- C12 H12 Br6 -","- C12 H12 Br6 -","- C36 H36 Br18 -","3","0.166667","","Thierry Maris","hexa(bromomethyl)benzene","Personal communication to COD","2019","","","","","","","x-ray","1.34139","GaKα","","0.0158","0.0152","","","0.0368","0.0372","","","","","","1.103","","","","has coordinates,has Fobs","245331","2020-10-21","18:00:00",""
"3500041","12.1448","0.0015","4.4764","0.0006","15.0812","0.0019","90","","112.566","0.005","90","","757.12","0.17","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","1-Bromomethyl-3-nitrobenzene","Benzene, 1-(bromomethyl)-3-?nitro-","","- C7 H6 Br N O2 -","- C7 H6 Br N O2 -","- C28 H24 Br4 N4 O8 -","4","1","","Thierry Maris","2-Naphthylsulfonyl chloride","Personal communication to COD","2016","","","","","","","x-ray","1.34139","GaKα","","0.0422","0.04","","","0.1015","0.105","","","","","","1.125","","","","has coordinates,has Fobs","186684","2020-10-21","18:00:00",""
"3500042","13.8436","0.001","13.9166","0.001","15.0218","0.0011","105.968","0.001","99.884","0.001","113.157","0.001","2426.6","0.3","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","Tris(phenanthroline)zinc dimethylazaxanthinate heptahydrate","","- C48 H50 N16 O11 Zn -","- C48 H50 N16 O11 Zn -","- C96 H100 N32 O22 Zn2 -","2","1","","Maldonado, Carmen R.; Quirós, Miguel; Salas, Juan M.","Tris(phenanthroline)zinc dimethylazaxanthinate heptahydrate","Personal communication to COD","2016","","","","","","","","0.71073","MoKα","","0.0548","0.0519","","","0.131","0.1333","","","","","","1.073","","","","has coordinates,has Fobs","188514","2020-10-21","18:00:00",""
"3500043","6.56646","0.00002","11.4444","0.00004","6.94202","0.00002","90","","90.5668","0.0003","90","","521.662","0.003","295","","295","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- F6 K2 Zr -","- F6 K2 Zr -","- F24 K8 Zr4 -","4","0.5","","Lubomir Smrcok; Armel Le Bail; Miroslav Boca","Polymorphism of K~2~ZrF~6~ by synchrotron powder diffraction and DFT","Personal communication to COD","2016","","","","","","powder diffraction","x-ray","0.825631","synchrotron","","","","","","","","","1.9943","1.532","","","","","","","has coordinates","188670","2020-10-21","18:00:00",""
"3500044","9.15641","0.00003","9.15641","0.00003","9.15641","0.00003","90","","90","","90","","767.672","0.004","768","","768","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","","","- F6 K2 Zr -","- F5.9988 K2 Zr -","- F23.9952 K8 Zr4 -","4","0.0208333","","Lubomir Smrcok; Armel Le Bail; Miroslav Boca","Polymorphism of K~2~ZrF~6~ by synchrotron powder diffraction and DFT","Personal communication to COD","2016","","","","","","powder diffraction","x-ray","0.826946","synchrotron","","","","","","","","","4.1396","1.524","","","","","","","has coordinates","188671","2020-10-21","18:00:00",""
"3500045","6.33605","0.00002","6.33605","0.00002","9.29458","0.00005","90","","90","","90","","373.136","0.003","473","","473","","","","","","","","","3","P 4/n m m :2","-P 4a 2a","129","","","","- F6 K2 Zr -","- F6 K2 Zr -","- F12 K4 Zr2 -","2","0.125","","Lubomir Smrcok; Armel Le Bail; Miroslav Boca","Polymorphism of K~2~ZrF~6~ by synchrotron powder diffraction and DFT","Personal communication to COD","2016","","","","","","powder diffraction","x-ray","0.826946","synchrotron","","","","","","","","","5.102","2.293","","","","","","","has coordinates","188672","2020-10-21","18:00:00",""
"3500046","6.37122","0.00008","20.5603","0.0003","19.6642","0.0003","90","","90","","90","","2575.9","0.06","327","","327","","","","","","","","","3","C m c m","-C 2c 2","63","","","","- F6 K2 Zr -","- F6 K2 Zr -","- F96 K32 Zr16 -","16","1","","Lubomir Smrcok; Armel Le Bail; Miroslav Boca","Polymorphism of K~2~ZrF~6~ by synchrotron powder diffraction and DFT","Personal communication to COD","2016","","","","","","powder diffraction","x-ray","0.82711","synchrotron","","","","","","","","","6.029","3.447","","","","","","","has coordinates","188673","2020-10-21","18:00:00",""
"3500047","6.4084","0.00005","20.76974","0.00018","19.9888","0.00017","90","","90","","90","","2660.53","0.04","568","","568","","","","","","","","","3","C m c m","-C 2c 2","63","","","","- F6 K2 Zr -","- F6 K2 Zr -","- F96 K32 Zr16 -","16","1","","Lubomir Smrcok; Armel Le Bail; Miroslav Boca","Polymorphism of K~2~ZrF~6~ by synchrotron powder diffraction and DFT","Personal communication to COD","2016","","","","","","powder diffraction","x-ray","0.82711","synchrotron","","","","","","","","","7.6317","3.73","","","","","","","has coordinates","188674","2020-10-21","18:00:00",""
"3500048","10.30844","0.00007","6.02909","0.00003","23.80175","0.00014","90","","90","","90","","1479.29","0.015","768","","768","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- F6 K2 Zr -","- F6 K2 Zr -","- F48 K16 Zr8 -","8","1","","Lubomir Smrcok; Armel Le Bail; Miroslav Boca","Polymorphism of K~2~ZrF~6~ by synchrotron powder diffraction and DFT","Personal communication to COD","2016","","","","","","powder diffraction","x-ray","0.826946","synchrotron","","","","","","","","","13.3758","1.524","","","","","","","has coordinates","188675","2020-10-21","18:00:00",""
"3500049","13.7972","0.0008","5.3432","0.0003","14.7638","0.0008","90","","90.831","0.002","90","","1088.29","0.11","295","","295","","","","","","","","Fluoride glass of composition BaMnFeF7 recrystallized at 440 C","4","C 1 2/c 1","-C 2yc","15","","","","- Ba F7 Fe Mn -","- Ba F7 Fe Mn -","- Ba8 F56 Fe8 Mn8 -","8","1","","Armel Le Bail","BaMnFeF7 fluoride glass recrystallizing at 440 C in the BaMnGaF7 structure type instead of the BaMnFeF7 type","Personal communication to COD","2016","","","","","","powder diffraction","x-ray","1.54184","CuKα","","","","","","","","","5.5109","","","","","","","","has coordinates","188774","2020-10-21","18:00:00",""
"3500050","10.6199","0.0005","9.8809","0.0004","5.6263","0.0003","90","","118.551","0.0016","90","","518.59","0.04","295","","295","","","","","","","","Fluoride glass of composition BaCuGaF7 recrystallized at 500 C","4","C 1 2/c 1","-C 2yc","15","","","","- Ba Cu F7 Ga -","- Ba Cu F7 Ga -","- Ba4 Cu4 F28 Ga4 -","4","0.5","","Armel Le Bail","BaCuGaF7 fluoride glass recrystallizing at 500 C in the BaCuGFeF7 structure type","Personal communication to COD","2016","","","","","","powder diffraction","x-ray","1.54184","CuKα","","","","","","","","","4.0462","","","","","","","","has coordinates","188806","2020-10-21","18:00:00",""
"3500051","5.4045","0.0004","10.7701","0.0008","9.0421","0.0007","90","","95.021","0.003","90","","524.29","0.07","295","","295","","","","","","","","Fluoride glass of composition BaZnGaF7 recrystallized at 500 C","4","P 1 21/c 1","-P 2ybc","14","","","","- Ba F7 Ga Zn -","- Ba F7 Ga Zn -","- Ba4 F28 Ga4 Zn4 -","4","1","","Armel Le Bail","BaZnGaF7 fluoride glass recrystallizing at 500 C in the BaMnFeF7 structure type","Personal communication to COD","2016","","","","","","powder diffraction","x-ray","1.54184","CuKα","","","","","","","","","5.6456","","","","","","","","has coordinates","188844","2020-10-21","18:00:00",""
"3500052","7.79236","0.00018","19.6501","0.0005","10.6869","0.0003","90","","90","","90","","1636.39","0.07","295","","295","","","","","","","","Hydrothermal synthesis","5","C m c e","-C 2ac 2","64","","","","- F10 Ga2 H2 O Sr2 -","- F10 Ga2 H2 O Sr2 -","- F80 Ga16 H16 O8 Sr16 -","8","0.5","","Armel Le Bail","Sr2Ga2F10.H2O isostructural with Sr2Fe2F10.H2O","Personal communication to COD","2016","","","","","","powder diffraction","x-ray","1.54184","CuKα","","","","","","","","","6.3336","","","","","","","","has coordinates","188867","2020-10-21","18:00:00",""
"3500053","7.773","0.00019","19.7953","0.0005","10.7228","0.0003","90","","90","","90","","1649.91","0.07","295","","295","","","","","","","","Hydrothermal synthesis","5","C m c e","-C 2ac 2","64","","","","- Cr2 F10 H2 O Sr2 -","- Cr2 F10 H2 O Sr2 -","- Cr16 F80 H16 O8 Sr16 -","8","0.5","","Armel Le Bail","Sr2Cr2F10.H2O isostructural with Sr2Fe2F10.H2O","Personal communication to COD","2016","","","","","","powder diffraction","x-ray","1.54184","CuKα","","","","","","","","","4.2915","","","","","","","","has coordinates","188870","2020-10-21","18:00:00",""
"3500054","8.55706","0.00016","5.8935","0.0002","17.7013","0.0007","90","","90","","90","","892.69","0.05","295","","295","","","","","","","","Solid state synthesis traces of MgO as impurity","4","F d d d :2","-F 2uv 2vw","70","","","","- Li3 Mg2 Nb O6 -","- Li2.997 Mg2.003 Nb O6 -","- Li23.976 Mg16.024 Nb8 O48 -","8","0.25","","Armel Le Bail","A 1995 neutron/X-ray study of Li3Mg2NbO6 stopped because of Mather et al., J. Mater Chem. 1995, 5, 1177-1182","Personal communication to COD","2016","","","","","","powder diffraction","","1.5938","ConstantWavelengthNeutronDiffraction","","","","","","","","","3.5839","","","","","","","","has coordinates","188881","2020-10-21","18:00:00",""
"3500055","8.55816","0.00012","5.90289","0.00009","17.7437","0.0003","90","","90","","90","","896.37","0.02","295","","295","","","","","","","","Solid state synthesis traces of MgO as impurity","4","F d d d :2","-F 2uv 2vw","70","","","","- Li3 Mg2 Nb O6 -","- Li2.967 Mg2.041 Nb O6 -","- Li23.736 Mg16.328 Nb8 O48 -","8","0.25","","Armel Le Bail","A 1995 neutron/X-ray study of Li3Mg2NbO6 stopped because of Mather et al., J. Mater Chem. 1995, 5, 1177-1182","Personal communication to COD","2016","","","","","","powder diffraction","x-ray","1.54184","CuKα","","","","","","","","","3.6603","","","","","","","","has coordinates","188882","2020-10-21","18:00:00",""
"3500056","12.4544","0.0004","12.4544","0.0004","4.94856","0.00018","90","","90","","120","","664.75","0.04","295","","295","","","","","","","","Hydrothermal synthesis","4","P 63 m c","P 6c -2c","186","","","","- H12 Ni12 O38 P8 -","- Ni12 O38 P8 -","- Ni12 O38 P8 -","1","0.0833333","","Armel Le Bail","Ni12(HPO4)6(PO4)2(OH)6 P63mc related to COD 4313804 and to COD 1000115 and dumortierite","Personal communication to COD","2016","","","","","","powder diffraction","x-ray","1.54184","CuKα","","","","","","","","","3.0816","","","","","","","","has coordinates","189008","2020-10-21","18:00:00",""
"3500057","7.2333","0.0004","8.2043","0.0004","5.0263","0.0002","107.246","0.002","108.268","0.003","95.195","0.003","264.92","0.02","295","","295","","","","","","","","From Lubomir Smrcok","4","P -1","-P 1","2","","","","- Al2 As2 Cs2 O9 -","- Al2 As2 Cs2 O9 -","- Al2 As2 Cs2 O9 -","1","0.5","","Lubomir Smrcok; Yvon Laligant; Armel Le Bail","Cs2Al2As2O9 solved ab initio from X-ray powder diffraction data in 1998","Personal communication to COD","2016","","","","","","powder diffraction","x-ray","1.54184","CuKα","","","","","","","","","7.1445","","","","","","","","has coordinates","189049","2020-10-21","18:00:00",""
"3500058","8.2137","0.001","6.0253","0.001","12.282","0.001","90","","100.1","0.001","90","","598.42","0.13","293","2","293","2","","","","","","","","3","P 1 21/m 1","-P 2yb","11","","","","- Cr F13 Pb5 -","- Cr F12 Pb5 -","- Cr2 F24 Pb10 -","2","0.5","","Armel Le Bail","Approaching the crystal structure of Pb5CrF13 (a big mess indeed : systematic twinning)","Personal communication to COD","2016","","","","","","","","0.71069","MoKα","","0.1611","0.1057","","","0.2702","0.3216","","","","","","1.052","","","","has coordinates","288183","2023-12-08","14:42:53",""
"3500059","4.9466","0.001","4.9481","0.001","6.1943","0.001","90","","92.8096","0.001","90","","151.43","0.05","293","2","293","2","","","","","","","Synthesis as in J. Alloys and Compounds 216 (1994) 11-19","3","I 1 2/m 1","-I 2y","12","N-PdSO4","","","- O4 Pd S -","- O13 Pd S2 -","- O26 Pd2 S4 -","2","0.25","","Yvon Laligant; Armel Le Bail","Approaching the crystal structure of N-PdSO4 in the monoclinic subcell a/2, b/2, c/2 (see J. Alloys and Compounds 216, 1994, 11-19)","Personal communication to COD","2016","","","","","","","","0.71069","MoKα","","0.0739","0.0665","","","0.1696","0.1891","","","","","","1.273","","","","has coordinates,has disorder,has Fobs","288183","2023-12-08","14:42:53",""
"3500060","6.428","0.0004","6.4306","0.0003","6.9534","0.0004","91.823","0.004","107.035","0.003","90.076","0.005","274.66","0.03","295","","295","","","","","","","","","5","P -1","-P 1","2","","","","- As2 H8 Na O14 V2 -","- As2 Na O14 V2 -","- As2 Na O14 V2 -","1","0.5","","Armel Le Bail","Na(VO)2(AsO4)2(H20)4 isostructural with the phosphate Na(VO)2(PO4)2(H20)4","Personal communication to COD","2016","","","","","","powder diffraction","x-ray","1.54184","CuKα","","","","","","","","","4.9097","","","","","","","","has coordinates","189247","2020-10-21","18:00:00",""
"3500061","14.4782","0.0007","14.4782","0.0007","7.321","0.0004","90","","90","","90","","1534.62","0.13","295","","295","","","","","","","","Solid state synthesis","3","I 4/m","-I 4","87","","","","- F5 Ga Pb -","- F5 Ga Pb -","- F80 Ga16 Pb16 -","16","1","","Armel Le Bail","Rietveld refinement of the crystal structure of PbGaF5 in the BaTiF5 structure type, I4/m","Personal communication to COD","2016","","","","","","powder diffraction","x-ray","1.54184","CuKα","","","","","","","","","4.1293","","","","","","","","has coordinates","189271","2020-10-21","18:00:00",""
"3500062","10.69885","0.00007","18.81823","0.00013","6.82475","0.00004","90","","111.285","0.0003","90","","1280.32","0.015","295","","295","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C10 H16 N6 S -","- C10 H16 N6 S -","- C40 H64 N24 S4 -","4","1","","Armel Le Bail","Rietveld refinement of the crystal structure of cimetidine from synchrotron data","Personal communication to COD","2016","","","","","","powder diffraction","x-ray","1.52904","","","","","","","","","","5.8449","","","","","","","","has coordinates","189300","2020-10-21","18:00:00",""
"3500063","7.9489","0.0004","6.7664","0.0003","10.9689","0.0005","90","","106.406","0.003","90","","565.95","0.05","295","","295","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- C6 H13 Mn O8 -","- C6 H13 Mn O8 -","- C12 H26 Mn2 O16 -","2","0.5","","Armel Le Bail","Rietveld refinement of the crystal structure of manganese(III) triacetate dihydrate from x-ray powder diffraction data","Personal communication to COD","2016","","","","","","powder diffraction","x-ray","1.54184","CuKα","","","","","","","","","4.1934","","","","","","","","has coordinates","189308","2020-10-21","18:00:00",""
"3500064","3.48379","0.00007","5.2591","0.00008","10.42762","0.00017","90","","93.0959","0.0009","90","","190.772","0.006","295","","295","","","","","","","","Sigma-Aldrich","3","P 1 21/c 1","-P 2ybc","14","","","","- C2 Na2 O4 -","- C2 Na2 O4 -","- C4 Na4 O8 -","2","0.5","","Armel Le Bail","Rietveld refinement of the structure of Na2C2O4","Personal communication to COD","2017","","","","","","powder diffraction","x-ray","1.54184","CuKα","","","","","","","","","3.6282","","","","","","","","has coordinates","283804","2023-05-16","14:26:40",""
"3500065","14.8349","0.00019","11.71072","0.00016","11.61249","0.00016","90","","90.9883","0.0008","90","","2017.11","0.05","295","","295","","","","","","","","Solid state synthesis","3","P 1 21/c 1","-P 2ybc","14","","","","- Cr O8 Pb5 -","- Cr O8 Pb5 -","- Cr8 O64 Pb40 -","8","2","","Armel Le Bail","Rietveld refinement of the crystal structure of Pb5CrO8 from neutron powder diffraction data","Personal communication to COD","2017","","","","","","powder diffraction","neutron","1.5938","ConstantWavelengthNeutronDiffraction","","","","","","","","","3.8622","","","","","","","","has coordinates","189841","2020-10-21","18:00:00",""
"3500066","4.4651","0.0001","13.7593","0.0004","20.7282","0.0007","90","","90.857","0.001","90","","1273.33","0.06","100","","100","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Ethanone, 2-bromo-1-(4-pyrenyl)-","","- C18 H11 Br O -","- C18 H11 Br O -","- C72 H44 Br4 O4 -","4","1","","Thierry Maris","","Personal communication to COD","2017","","","","","","","x-ray","1.34139","GaKα","","0.023","0.0216","","","0.0588","0.06","","","","","","1.086","","","","has coordinates,has Fobs","190349","2020-10-21","18:00:00",""
"3500067","11.8359","0.0004","11.8359","0.0004","11.8492","0.0004","90","","90","","120","","1437.55","0.08","150","","150","","","","","","","","","4","R -3 c","-R 3 2""c","167","","","","- Al Cl3 H12 O6 -","- Al Cl3 H12 O6 -","- Al6 Cl18 H72 O36 -","6","","","Maris, Thierry","","Personal communication to COD","2017","","","","","","","x-ray","1.34139","GaKα","","0.0242","0.024","","","0.0562","0.0563","","","","","","1.263","","","","has coordinates,has Fobs","197160","2020-10-21","18:00:00",""
"3500068","15.0049","0.0006","7.5241","0.0003","13.8287","0.0009","90","","117.323","0.001","90","","1387.06","0.12","100","","100","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","1,2-Benzenedimethanol","","","- C8 H10 O2 -","- C8 H10 O2 -","- C64 H80 O16 -","8","1","","Thierry Maris","","Personal communication to COD","2017","","","","","","","x-ray","1.34139","GaKα","","0.0355","0.0344","","","0.0923","0.0935","","","","","","1.049","","","","has coordinates,has disorder,has Fobs","197524","2020-10-21","18:00:00",""
"3500069","15.1054","0.0008","5.0745","0.0003","10.7172","0.0006","90","","91.721","0.002","90","","821.13","0.08","100","","100","","","","","","","","","5","P 1 2/c 1","-P 2yc","13","","","","- C12 H32 Cl2 N2 O -","- C12 H32 Cl2 N2 O -","- C24 H64 Cl4 N4 O2 -","2","0.5","","Thierry Maris","","Personal communication to COD","2017","","","","","","","x-ray","1.34139","GaKα","","0.0321","0.0297","","","0.0771","0.0792","","","","","","1.058","","","","has coordinates,has Fobs","197525","2020-10-21","18:00:00",""
"3500070","13.1602","0.0007","9.0351","0.0005","11.5554","0.0009","90","","121.185","0.001","90","","1175.44","0.13","100","","100","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","5-Bromo-2(1H)-pyridone","","- C5 H4 Br N O -","- C5 H4 Br N O -","- C40 H32 Br8 N8 O8 -","8","1","","Thierry Maris","","Personal communication to COD","2017","","","","","","","x-ray","1.34139","GaKα","","0.0375","0.0373","","","0.1057","0.1058","","","","","","1.165","","","","has coordinates,has Fobs","197526","2020-10-21","18:00:00",""
"3500071","7.4485","0.0006","6.1845","0.0005","13.4791","0.0013","90","","95.757","0.003","90","","617.79","0.09","150","","150","","","","","","","","","3","I 1 2/a 1","-I 2ya","15","","","","- C7 H3 N3 -","- C7 H3 N3 -","- C28 H12 N12 -","4","0.5","","Thierry Maris","","Personal communication to COD","2017","","","","","","","x-ray","1.34139","GaKα","","0.0527","0.0509","","","0.1375","0.1412","","","","","","1.085","","","","has coordinates,has Fobs","197527","2020-10-21","18:00:00",""
"3500072","3.8295","0.0002","20.8392","0.0008","10.4262","0.0004","90","","97.142","0.002","90","","825.59","0.06","150","","150","","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","2,4,6-tris(4'-fluorophenyl)-1,3,5,2,4,6-trioxatriborane","","- C18 H12 B3 F3 O3 -","- C18 H12 B3 F3 O3 -","- C36 H24 B6 F6 O6 -","2","0.5","","Thierry Maris","2,4,6-tris(4'-fluorophenyl)-1,3,5,2,4,6-trioxatriborane","Personal communication to COD","2019","","","","","","","x-ray","1.34139","GaKα","","0.0624","0.0555","","","0.1531","0.1582","","","","","","1.132","","","","has coordinates,has Fobs","245326","2020-10-21","18:00:00",""
"3500073","13.379","0.003","13.929","0.003","15.311","0.003","80.61","0.02","71.99","0.02","71.82","0.02","2571","1","130","2","130","2","","","","","","","","5","P -1","-P 1","2","'[Mn(H~2~O)~6~]~2~[SiO~4~(MoO~3~)~12~]^.^11H~2~O","","","- H46 Mn2 Mo12 O63 Si -","- Mn2 Mo12 O63.004 Si -","- Mn4 Mo24 O126.008 Si2 -","2","1","","Olmstead, Marilyn","","Personal communication to COD","2017","","","","","","","","0.71073","MoKα","","0.0857","0.063","","","0.1358","0.1533","","","","","","1.04","","","","has coordinates,has disorder","198602","2020-10-21","18:00:00",""
"3500074","7.389","0.0015","7.442","0.0015","10.975","0.002","71.73","0.03","78.2","0.03","74.3","0.03","547","0.2","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","trans-diamminediaquaplatinum(II) nitrate ‒ 2-oxo-1H-pyrimidine 1:2","","- C12 H26 N8 O10 Pt -","- C12 H26 N8 O10 Pt -","- C12 H26 N8 O10 Pt -","1","0.5","","Jorge A. R. Navarro; Miguel Quirós","trans-diamminediaquaplatinum(II) nitrate ‒ 2-oxo-1H-pyrimidine 1:2","Personal communication to COD","2018","","","","","","","","0.71073","MoKα","","0.0374","0.0374","","","0.1015","0.1015","","","","","","1.014","","","","has coordinates,has Fobs","207820","2020-10-21","18:00:00",""
"3500075","8.9021","0.0009","9.6475","0.001","9.567","0.0009","90","","107.713","0.004","90","","782.69","0.14","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C7 H9 N3 O3 -","- C7 H9 N3 O3 -","- C28 H36 N12 O12 -","4","1","","Miguel N. Moreno-Carretero","","Personal communication to COD","2018","","","","","","","","0.71073","MoKα","","0.0701","0.0456","","","0.1043","0.117","","","","","","1.06","","","","has coordinates,has Fobs","207832","2020-10-21","18:00:00",""
"3500076","5.2771","0.0014","15.911","0.003","4.6211","0.0012","90","","108.58","0.03","90","","367.78","0.17","130","2","130","2","","","","","","","","3","C 1 2/m 1","-C 2y","12","","trans-2,5,7,10-Tetra-azabicyclo(4.4.0)decane","","- C6 H14 N4 -","- C6 H14 N4 -","- C12 H28 N8 -","2","0.25","","Maldonado, Ana L.; Flores-Alamo, Marcos","?","Personal communication to COD","2018","","","","","","","","0.71073","MoKα","","0.07","0.0578","","","0.1573","0.1747","","","","","","1.08","","","","has coordinates,has disorder","210964","2020-10-21","18:00:00",""
"3500077","9.627","","9.587","","9.569","","90","","103.6","","90","","858.399","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Al (P O4) (H2 O)2","","- Al H4 O6 P -","- Al O6 P -","- Al8 O48 P8 -","8","2","","Ismael Jimenez Calvo","","Personal communication to COD","2019","","","","","","","","","","","","","","","","","","","","","","","","","","has coordinates","214069","2020-10-21","18:00:00",""
"3500079","13.5933","0.0007","13.7213","0.0007","44.838","0.002","90","","90.119","0.002","90","","8363.1","0.7","150","","150","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","tetradecylammonium bromide","","","- C40 H84 Br N -","- C40 H84 Br N -","- C320 H672 Br8 N8 -","8","1","","Thierry Maris","Tetradecylammonium Bromide","Personal communication to COD","2019","","","","","","","x-ray","1.54178","CuKα","","0.0332","0.0329","","","0.0915","0.0919","","","","","","1.085","","","","has coordinates","287889","2023-11-30","14:14:06",""
"3500080","8.2048","0.0002","8.2048","0.0002","10.7389","0.0002","90","","90","","90","","722.93","0.03","150","","150","","","","","","","","","4","I -4","I -4","82","tetrapropylammonium bromide","","","- C12 H28 Br N -","- C12 H28 Br N -","- C24 H56 Br2 N2 -","2","0.25","","Thierry Maris","Tetrapropylammonium Bromide","Personal communication to COD","2019","","","","","","","","1.54178","CuKα","","0.0199","0.0199","","","0.0491","0.0491","","","","","","1.114","","","","has coordinates,has Fobs","245318","2020-10-21","18:00:00",""
"3500081","13.9825","0.0003","13.8659","0.0003","20.0516","0.0004","90","","110.348","0.001","90","","3645.01","0.13","150","","150","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","tetrabutylammonium bromide","","","- C16 H36 Br N -","- C16 H36 Br N -","- C128 H288 Br8 N8 -","8","1","","Thierry Maris","Tetrabutylammonium Bromide","Personal communication to COD","2019","","","","","","","","1.54178","CuKα","","0.0375","0.0368","","","0.0935","0.0952","","","","","","1.125","","","","has coordinates,has Fobs","245319","2020-10-21","18:00:00",""
"3500082","10.5034","0.0007","22.9748","0.0018","9.2342","0.0006","90","","90","","90","","2228.3","0.3","150","","150","","","","","","","","","4","C c c a :2","-C 2a 2ac","68","tetrapentylammonium bromide","","","- C20 H44 Br N -","- C20 H44 Br N -","- C80 H176 Br4 N4 -","4","0.25","","Thierry Maris","Tetrapentylammonium Bromide","Personal communication to COD","2019","","","","","","","","1.54178","CuKα","","0.0357","0.033","","","0.0862","0.0902","","","","","","1.083","","","","has coordinates,has Fobs","245320","2020-10-21","18:00:00",""
"3500083","10.0773","0.0011","10.0124","0.0011","26.219","0.003","90","","90","","90","","2645.4","0.5","150","","150","","","","","","","","Synthesized by the authors. See text","4","A e a 2","A 2 -2ab","41","tetrahexylammonium iodide","","","- C24 H52 I N -","- C24 H52 I N -","- C96 H208 I4 N4 -","4","0.5","","Thierry Maris","Tetrahexylammonium Iodide","Personal communication to COD","2019","","","","","","","","1.54178","CuKα","","0.0689","0.0603","","","0.1736","0.1833","","","","","","1.173","","","","has coordinates,has Fobs","245321","2020-10-21","18:00:00",""
"3500084","9.787","0.0005","9.7825","0.0005","31.3951","0.0018","90","","90","","90","","3005.8","0.3","150","","150","","","","","","","","","4","A e a 2","A 2 -2ab","41","tetraheptylammonium bromide","","","- C28 H60 Br N -","- C28 H60 Br N -","- C112 H240 Br4 N4 -","4","0.5","","Thierry Maris","Tetraheptylammonium bromide","Personal communication to COD","2019","","","","","","","x-ray","1.54178","CuKα","","0.0354","0.0353","","","0.0846","0.0849","","","","","","1.06","","","","has coordinates,has Fobs","245322","2020-10-21","18:00:00",""
"3500085","9.7042","0.0005","9.7042","0.0005","18.6896","0.0011","90","","90","","90","","1760.03","0.16","150","","150","","","","","","","","","4","P -4 b 2","P -4 -2ab","117","tetraoctylammonium bromide","","","- C32 H68 Br N -","- C32 H68 Br N -","- C64 H136 Br2 N2 -","2","0.25","","Thierry Maris","Tetraoctylammonium bromide","Personal communication to COD","2019","","","","","","","","1.54178","CuKα","","0.0405","0.04","","","0.1035","0.1044","","","","","","1.099","","","","has coordinates,has Fobs","288507","2023-12-22","15:51:22",""
"3500086","7.659","0.0003","7.659","0.0003","5.4566","0.0002","90","","90","","90","","320.09","0.02","150","","150","","","","","","","","","4","P 4/n m m :2","-P 4a 2a","129","tetramethylammonium bromide","","","- C4 H12 Br N -","- C4 H12 Br N -","- C8 H24 Br2 N2 -","2","0.125","","Thierry Maris","Tetramethylammonium bromide","Personal communication to COD","2019","","","","","","","","1.54178","CuKα","","0.0204","0.0199","","","0.0493","0.0496","","","","","","1.17","","","","has coordinates,has Fobs","245324","2020-10-21","18:00:00",""
"3500087","12.0127","0.0002","12.0127","0.0002","35.1627","0.0008","90","","90","","120","","4394.34","0.14","150","","150","","","","","","","","","4","R -3 c :H","-R 3 2""c","167","Tetraethylammonium Bromide","","","- C8 H20 Br N -","- C8 H20 Br N -","- C144 H360 Br18 N18 -","18","0.5","","Thierry Maris","Tetraethylammonium Bromide","Personal communication to COD","2019","","","","","","","","1.54178","CuKα","","0.0274","0.0262","","","0.0728","0.0743","","","","","","1.089","","","","has coordinates,has Fobs","245325","2020-10-21","18:00:00",""
"3500088","8.6614","0.0002","9.6467","0.0002","23.5332","0.0005","90","","90","","90","","1966.29","0.07","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","methyl bis(2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl)borinate","","- C21 H37 B O -","- C21 H37 B O -","- C84 H148 B4 O4 -","4","1","","Thierry Maris","methyl bis(2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl)borinate","Personal communication to COD","2020","","","","","","","x-ray","1.34139","GaKα","","0.0389","0.0381","","","0.0986","0.0995","","","","","","1.075","","","","has coordinates,has Fobs","246658","2020-10-21","18:00:00",""
"3500089","6.2275","0.0002","7.2083","0.0002","16.8213","0.0005","90","","90","","90","","755.1","0.04","100","","100","","","","","","","","","4","P c a 21","P 2c -2ac","29","","1-iodo-4-methoxybenzene","","- C7 H7 I O -","- C7 H7 I O -","- C28 H28 I4 O4 -","4","1","","Thierry Maris","1-iodo-4-methoxybenzene","Personal communication to COD","2020","","","","","","","x-ray","1.54178","CuKα","","0.0282","0.0278","","","0.0641","0.0644","","","","","","1.092","","","","has coordinates,has Fobs","246665","2020-10-21","18:00:00",""
"3500090","8.3595","0.0002","21.821","0.0006","10.8558","0.0003","90","","92.71","0.002","90","","1978.02","0.09","150","","150","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(4-(ethoxycarbonyl)phenyl)boronic acid","","- C9 H11 B O4 -","- C9 H11 B O4 -","- C72 H88 B8 O32 -","8","2","","Thierry Maris","(4-(ethoxycarbonyl)phenyl)boronic acid","Personal communication to COD","2020","","","","","","","x-ray","1.34139","GaKα","","0.0639","0.0524","","","0.1277","0.1383","","","","","","1.052","","","","has coordinates,has Fobs","246667","2020-10-21","18:00:00",""
"3500091","16.9583","0.0006","6.7846","0.0002","20.6053","0.0007","90","","90","","90","","2370.75","0.14","150","","150","","","","","","","","","4","P b c a","-P 2ac 2ab","61","'benzoic acid 3,5-dicarboxylate ethylenediammonium'","","","- C11 H14 N2 O6 -","- C11 H14 N2 O6 -","- C88 H112 N16 O48 -","8","1","","Thierry Maris","benzoic acid 3,5-dicarboxylate ethylenediammonium","Personal communication to COD","2020","","","","","","","x-ray","1.34139","GaKα","","0.0472","0.0408","","","0.0927","0.0965","","","","","","1.096","","","","has coordinates,has Fobs","246676","2020-10-21","18:00:00",""
"3500092","9.7597","0.0003","16.5287","0.0004","13.0405","0.0003","90","","97.776","0.001","90","","2084.29","0.09","150","","150","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","benzoic acid 3,5-dicarboxylate N-N'-bis(2-Ammonioethyl)oxamide dimethylsulfoxide'","","","- C17 H26 N4 O9 S -","- C17 H26 N4 O9 S -","- C68 H104 N16 O36 S4 -","4","1","","Thierry Maris","benzoic acid 3,5-dicarboxylate N-N'-bis(2-Ammonioethyl)oxamide dimethylsulfoxide'","Personal communication to COD","2020","","","","","","","x-ray","1.34139","GaKα","","0.038","0.0373","","","0.0954","0.0961","","","","","","1.086","","","","has coordinates,has Fobs","246677","2020-10-21","18:00:00",""
"3500093","11.5313","0.0009","13.1325","0.001","14.2336","0.0011","82.52","0.004","67.38","0.003","80.662","0.003","1957.8","0.3","150","","150","","","","","","","","","4","P -1","-P 1","2","tributylbenzylammonium bromide","N-benzyl-N,N-dibutylbutan-1-aminium bromide","","- C19 H34 Br N -","- C19 H34 Br N -","- C76 H136 Br4 N4 -","4","2","","Thierry Maris","Tributylbenzylammonium bromide","Personal communication to COD","2020","","","","","","","x-ray","1.34139","GaKα","","0.0579","0.0533","","","0.137","0.1414","","","","","","1.077","","","","has coordinates,has Fobs","247089","2020-10-21","18:00:00",""
"3500094","12.1064","0.0006","7.0963","0.0003","11.6561","0.0005","90","","109.926","0.002","90","","941.43","0.07","100","","100","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","2,3,4-trimethoxybenzaldehyde","Benzaldehyde, 2,3,4-trimethoxy-","","- C10 H12 O4 -","- C10 H12 O4 -","- C40 H48 O16 -","4","1","","Thierry Maris","2,3,4-trimethoxybenzaldehyde","Personal communication to COD","2020","","","","","","","x-ray","1.34139","GaKα","","0.0342","0.0323","","","0.0904","0.092","","","","","","1.044","","","","has coordinates,has Fobs","247090","2020-10-21","18:00:00",""
"3500095","9.1629","0.0002","9.1629","0.0002","50.2545","0.0012","90","","90","","90","","4219.3","0.16","150","","150.15","","","","","","","","","3","P 41 21 2","P 4abw 2nw","92","desonide","Dihydroxy-16,17-[(1-methylethylidene)bis(oxy)]-pregna-1,4-diene-3,20-dione","","- C24 H32 O6 -","- C24 H32 O6 -","- C192 H256 O48 -","8","1","","Thierry Maris","Desonide","Personal communication to COD","2020","","","","","","","","1.34139","GaKα","","0.0462","0.038","","","0.0717","0.0754","","","","","","1.125","","","","has coordinates,has Fobs","247091","2020-10-21","18:00:00",""
"3500096","8.1432","0.0002","7.6307","0.0002","12.1977","0.0003","90","","104.147","0.001","90","","734.96","0.03","150","","150.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","3(nitrophenyl)boronic acid","","","- C6 H6 B N O4 -","- C6 H6 B N O4 -","- C24 H24 B4 N4 O16 -","4","1","","Thierry Maris","3(nitrophenyl)boronic acid","Personal communication to COD","2020","","","","","","","x-ray","1.34139","GaKα","","0.0441","0.0432","","","0.1043","0.1053","","","","","","1.127","","","","has coordinates,has Fobs","247092","2020-10-21","18:00:00",""
"3500097","11.6577","0.0004","13.1592","0.0004","11.534","0.0004","90","","109.098","0.001","90","","1672","0.1","150","","150","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Ethyl p-hydroxybenzoate","Benzoic acid, 4-hydroxy-, ethyl ester","","- C9 H10 O3 -","- C9 H10 O3 -","- C72 H80 O24 -","8","2","","Thierry Maris","Ethyl p-hydroxybenzoate","Personal communication to COD","2020","","","","","","","x-ray","1.34139","GaKα","","0.0413","0.0375","","","0.1068","0.1109","","","","","","1.052","","","","has coordinates,has Fobs","247189","2020-10-21","18:00:00",""
"3500098","6.5747","0.0002","7.4299","0.0003","6.7388","0.0002","90","","93.33","0.001","90","","328.63","0.019","150","","150","","","","","","","","","3","P 1 21 1","P 2yb","4","b-D-Glucurono-1,4-lactone","","","- C6 H8 O6 -","- C6 H8 O6 -","- C12 H16 O12 -","2","1","","Thierry Maris","beta-D-Glucurono-1,4-lactone","Personal communication to COD","2020","","","","","","","x-ray","1.34139","GaKα","","0.0369","0.0369","","","0.0847","0.0847","","","","","","1.183","","","","has coordinates,has Fobs","247190","2020-10-21","18:00:00",""
"3500099","9.2166","0.0007","9.386","0.0008","40.8259","0.0005","84.677","0.005","86.411","0.004","89.304","0.004","3509.5","0.4","150","","150","","","","","","","","","4","P -1","-P 1","2","tetraoctadecylammonium bromide","tetraoctadecylazanium bromide","","- C72 H148 Br N -","- C72 H148 Br N -","- C144 H296 Br2 N2 -","2","1","","Thierry Maris","tetraoctadecylammonium bromide","Personal communication to COD","2020","","","","","","","x-ray","1.34139","GaKα","","0.1057","0.0834","","","0.2288","0.2443","","","","","","1.125","","","","has coordinates","247191","2020-10-21","18:00:00",""
"3500100","5.6352","0.0002","7.1096","0.0003","24.7718","0.0009","90","","90","","90","","992.46","0.07","150","","150","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","4-amino-1-(2-deoxy-b-D-erythro-pentofuranosyl)-1,3,5-triazin-2(1H)-one","","- C8 H12 N4 O4 -","- C8 H12 N4 O4 -","- C32 H48 N16 O16 -","4","1","","Thierry Maris","","Personal communication to COD","2020","","","","","","","x-ray","1.34139","GaKα","","0.0312","0.0296","","","0.0734","0.0751","","","","","","1.099","","","","has coordinates,has Fobs","251898","2020-10-21","18:00:00",""
"3500101","12.9744","0.0012","5.1182","0.0005","12.7942","0.0013","90","","90","","90","","849.61","0.14","100","","100","","","","","","","","","3","P n a 21","P 2c -2n","33","1,2,3-trimethoxybenzene","1,2,3-trimethoxybenzene","","- C9 H12 O3 -","- C9 H12 O3 -","- C36 H48 O12 -","4","1","","Thierry Maris","","Personal communication to COD","2020","","","","","","","x-ray","1.34139","GaKα","","0.0348","0.0318","","","0.0745","0.0765","","","","","","1.051","","","","has coordinates,has Fobs","251901","2020-10-21","18:00:00",""
"3500102","30.333","0.003","4.6431","0.0005","14.0351","0.0014","90","","98.309","0.006","90","","1955.9","0.3","100","","100","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C9 H11 Br O3 -","- C9 H11 Br O3 -","- C72 H88 Br8 O24 -","8","1","","Thierry Maris","","Personal communication to COD","2020","","","","","","","x-ray","1.34139","GaKα","","0.044","0.0398","","","0.1007","0.104","","","","","","1.073","","","","has coordinates,has Fobs","251903","2020-10-21","18:00:00",""
"3500103","11.9181","0.0003","13.3547","0.0004","5.1261","0.0002","90","","90","","90","","815.88","0.05","100","","100","","","","","","","","","4","P n m a","-P 2ac 2n","62","1-bromo-3,5-dimethoxybenzene","1-bromo-3,5-dimethoxybenzene","","- C8 H9 Br O2 -","- C8 H9 Br O2 -","- C32 H36 Br4 O8 -","4","0.5","","Thierry Maris","","Personal communication to COD","2020","","","","","","","x-ray","1.34139","GaKα","","0.0192","0.0191","","","0.0498","0.0499","","","","","","1.175","","","","has coordinates,has Fobs","251904","2020-10-21","18:00:00",""
"3500104","12.0723","0.0006","13.3794","0.0007","4.8987","0.0002","90","","90","","90","","791.24","0.07","100","","100","","","","","","","","","4","P n m a","-P 2ac 2n","62","1-chloro-3,5-dimethoxybenzene","1-chloro-3,5-dimethoxybenzene","","- C8 H9 Cl O2 -","- C8 H9 Cl O2 -","- C32 H36 Cl4 O8 -","4","0.5","","Thierry Maris","","Personal communication to COD","2020","","","","","","","x-ray","1.34139","GaKα","","0.0264","0.0251","","","0.0656","0.0667","","","","","","1.065","","","","has coordinates,has Fobs","251905","2020-10-21","18:00:00",""
"3500105","13.5504","0.0004","7.5443","0.0002","14.8005","0.0005","90","","90","","90","","1513.03","0.08","100","","100","","","","","","","","","3","P b c a","-P 2ac 2ab","61","3,5-dimethoxyphenol","3,5-dimethoxyphenol","","- C8 H10 O3 -","- C8 H10 O3 -","- C64 H80 O24 -","8","1","","Thierry Maris","","Personal communication to COD","2020","","","","","","","x-ray","1.34139","GaKα","","0.0347","0.0338","","","0.0929","0.0941","","","","","","1.067","","","","has coordinates,has Fobs","251906","2020-10-21","18:00:00",""
"3500106","13.214","0.0006","6.5266","0.0003","8.6159","0.0004","90","","90","","90","","743.06","0.06","105","","105","","","","","","","","","5","P n m a","-P 2ac 2n","62","4-chloro-2,6-dimethoxypyrimidine","4-chloro-2,6-dimethoxypyrimidine","","- C6 H7 Cl N2 O2 -","- C6 H7 Cl N2 O2 -","- C24 H28 Cl4 N8 O8 -","4","0.5","","Thierry Maris","","Personal communication to COD","2020","","","","","","","x-ray","1.34139","GaKα","","0.0268","0.0262","","","0.0713","0.072","","","","","","1.149","","","","has coordinates,has disorder,has Fobs","251907","2020-10-21","18:00:00",""
"3500107","9.711","0.0003","7.2904","0.0002","14.8127","0.0005","90","","94.2","0.002","90","","1045.88","0.06","105","","105","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","1-(3,4,5-trimethoxyphenyl)ethan-1-one","1-(3,4,5-trimethoxyphenyl)ethan-1-one","","- C11 H14 O4 -","- C11 H14 O4 -","- C44 H56 O16 -","4","1","","Thierry Maris","","Personal communication to COD","2020","","","","","","","x-ray","1.34139","GaKα","","0.0436","0.0356","","","0.0895","0.0948","","","","","","1.043","","","","has coordinates,has Fobs","251908","2020-10-21","18:00:00",""
"3500108","16.2478","0.0008","14.3171","0.0007","17.4705","0.0009","90","","111.904","0.002","90","","3770.6","0.3","150","","150","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","tetrabutylammonium chloride monohydrate","1-Butanaminium, N,N,N-tributyl-, chloride, hydrate (1:1)","","- C16 H38 Cl N O -","- C16 H38 Cl N O -","- C128 H304 Cl8 N8 O8 -","8","2","","Thierry Maris","","Personal communication to COD","2020","","","","","","","x-ray","1.54178","CuKα","","0.0488","0.0406","","","0.1069","0.1152","","","","","","1.031","","","","has coordinates,has Fobs","251909","2020-10-21","18:00:00",""
"3500109","8.87","0.0004","14.0927","0.0006","14.8515","0.0007","90","","102.193","0.002","90","","1814.59","0.14","150","","150","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","tetrabutyl ammonium chloride hydrate","1-Butanaminium, N,N,N-tributyl-, chloride, hydrate (1:0.07)","","- C16 H36.14 Cl N O0.07 -","- C16 H36.14 Cl N O0.07 -","- C64 H144.56 Cl4 N4 O0.28 -","4","1","","Thierry Maris","","Personal communication to COD","2020","","","","","","","x-ray","1.54178","CuKα","","0.0355","0.0345","","","0.092","0.0931","","","","","","1.031","","","","has coordinates,has disorder,has Fobs","251911","2020-10-21","18:00:00",""
"3500110","11.6586","0.0007","13.1645","0.0008","11.5326","0.0007","90","","109.128","0.002","90","","1672.29","0.18","150","","150","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Ethyl p-hydroxybenzoate","Ethyl 4-hydroxybenzoate","","- C9 H10 O3 -","- C9 H10 O3 -","- C72 H80 O24 -","8","2","","Thierry Maris","","Personal communication to COD","2020","","","","","","","x-ray","1.34139","GaKα","","0.0458","0.0449","","","0.1177","0.1189","","","","","","1.121","","","","has coordinates,has Fobs","251912","2020-10-21","18:00:00",""
"3500111","12.5532","0.0005","7.4371","0.0003","11.9865","0.0005","90","","90","","90","","1119.05","0.08","150","","150","","","","","","","","","4","P c c n","-P 2ab 2ac","56","3-Pyridinol, 2-Nitro-","3-Pyridinol, 2-Nitro-","","- C5 H4 N2 O3 -","- C5 H4 N2 O3 -","- C40 H32 N16 O24 -","8","1","","Thierry Maris","","Personal communication to COD","2020","","","","","","","x-ray","1.34139","GaKα","","0.052","0.0502","","","0.1237","0.1257","","","","","","1.169","","","","has coordinates,has disorder,has Fobs","252130","2020-10-21","18:00:00",""
"3500112","7.6434","0.0002","14.6714","0.0005","5.5496","0.0002","90","","90","","90","","622.33","0.03","150","","150","","","","","","","","","3","P n m a","-P 2ac 2n","62","indole","1H-Indole","","- C8 H7 N -","- C8 H7 N -","- C32 H28 N4 -","4","0.5","","Thierry Maris","Indole in Pnma at 100 K","Personal communication to COD","2020","","","","","","","","1.54178","CuKα","","0.0317","0.0315","","","0.0862","0.0863","","","","","","1.129","","","","has coordinates,has disorder,has Fobs","259064","2020-11-10","20:59:21",""
"3500113","7.7245","0.0001","14.8852","0.0002","5.7824","0.0001","90","","90","","90","","664.865","0.017","150","2","150.15","","","","","","","","","3","P n m a","-P 2ac 2n","62","Thianaphtene","","","- C8 H6 S -","- C8 H6 S -","- C32 H24 S4 -","4","0.5","","Thierry Maris","Thianaphtene in Pnma at 100 K","Personal communication to COD","2020","","","","","","","","1.54178","CuKα","","0.0353","0.0348","","","0.1003","0.1008","","","","","","1.119","","","","has coordinates,has disorder,has Fobs","259065","2020-11-10","21:06:25",""
"3500114","3.7993","0.0005","12.8169","0.0018","7.9561","0.0012","90","","101.052","0.007","90","","380.24","0.09","100","","100","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","4-Nitrobenzoyl Chloride","Benzoyl chloride, 4-nitro-","","- C7 H4 Cl N O3 -","- C7 H4 Cl N O3 -","- C14 H8 Cl2 N2 O6 -","2","0.5","","Thierry Maris","","Personal communication to COD","2020","","","","","","","x-ray","1.34139","GaKα","","0.0505","0.0477","","","0.1333","0.1373","","","","","","1.094","","","","has coordinates,has disorder,has Fobs","260189","2020-12-29","17:52:40",""
"3500115","8.004","0.002","7.291","0.003","16.881","0.004","90","","97.378","0.001","90","","977","0.5","297","2","297","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","1,3 propanediammonium tetrachloropalladate (II)","propane-1,3-diaminium tetrachloro-palladium(ii)","","- C3 H12 Cl4 N2 Pd -","- C3 H12 Cl4 N2 Pd -","- C12 H48 Cl16 N8 Pd4 -","4","1","","Maris, Thierry; Zouari, Ridha; Chanh, N'Guyen Ba","1,3 propanediammonium tetrachloropalladate (II)","Personal communication to COD","2021","","","","","","","","0.7107","MoKα","","0.0491","0.0244","","","0.0506","0.0558","","","","","","1.082","","","","has coordinates,has Fobs","262325","2021-03-01","14:37:34",""
"3500116","7.383","0.002","10.31","0.003","37.729","0.003","90","","95.559","0.01","90","","2858.4","1.2","293","","293","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","bis(n-decylammonium) tetrachloro-cobalt(ii)","bis(decan-1-aminium) tetrachloro-cobalt(ii)","","- C20 H48 Cl4 Co N2 -","- C20 H48 Cl4 Co N2 -","- C80 H192 Cl16 Co4 N8 -","4","1","","Thierry Maris","bis(n-decylammonium) tetrachlorocobaltate(II)","Personal communication to COD","2021","","","","","","","","1.5418","CuKα","","","0.0517","","","0.1224","","","","","","","1.2163","","","","has coordinates","260391","2021-01-03","17:10:41",""
"3500117","4.6733","0.0011","5.8249","0.0005","27.492","0.004","90","","92.949","0.014","90","","747.4","0.2","190","","190","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","3-Thiopheneacetic acid, 2-nitro-","","- C6 H5 N O4 S -","- C6 H5 N O4 S -","- C24 H20 N4 O16 S4 -","4","1","","Thierry Maris","3-Thiopheneacetic acid, 2-nitro-","Personal communication to COD","2021","","","","","","","","1.5418","CuKα","","0.0363","0.0359","","","0.0963","0.0966","","","","","","1.08","","","","has coordinates,has Fobs","260398","2021-01-03","22:23:00",""
"3500118","5.7987","","5.7987","","64.7643","","90","","90","","120","","1885.94","","293","","293","","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","","","- Al2 Ca2 O10.5 -","- Al2 Ca2 O10.5 -","- Al12 Ca12 O63 -","6","0.166667","","Joachim Angelkort; Natalie Froese; Marcel Mix","","Personal communication to COD","2021","","","","","","","","1.54187","X-ray","","","","","","","","","","","","","","","","","has coordinates","266737","2021-06-28","11:20:52",""
"3500119","5.087","","8.82","","7.7762","","90","","102.43","","90","","340.719","","293","","293","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","","","- C Al4 Li2 O15 -","- C Al4 Li2 O18 -","- C Al4 Li2 O18 -","1","0.125","","Joachim Angelkort; Natalie Froese; Marcel Mix","","Personal communication to COD","2021","","","","","","","","1.54187","X-ray","","","","","","","","","","","","","","","","","has coordinates","266776","2021-06-29","10:31:54",""
"3500120","5.7306","0.0001","30.3712","0.0007","9.9232","0.0002","90","","95.852","0.001","90","","1718.08","0.06","150","","150","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","dodecane-1,12-diaminium sulfate monohydrate","","- C12 H32 N2 O5 S -","- C12 H32 N2 O5 S -","- C48 H128 N8 O20 S4 -","4","1","","Thierry Maris","dodecane-1,12-diaminium sulfate monohydrate","Personal communication to COD","2022","","","","","","","x-ray","1.34139","GaKα","","0.0356","0.0352","","","0.0884","0.0885","","","","","","1.127","","","","has coordinates,has Fobs","273664","2022-03-11","21:18:25",""
"3500121","8.3768","0.0005","12.0691","0.0008","6.8173","0.0004","90","","91.318","0.003","90","","689.05","0.07","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","7-chloro-5-methyl-1,2,4-triazolo-[1,5-a]pyrimidine","","- C6 H5 Cl N4 -","- C6 H5 Cl N4 -","- C24 H20 Cl4 N16 -","4","1","","José Manuel Méndez-Arriaga; Miguel Quirós","","Personal communication to COD","2022","","","","","","","","1.54184","CuKα","","0.0373","0.0363","","","0.09","0.0909","","","","","","1.102","","","","has coordinates,has Fobs","274325","2022-04-04","09:47:25",""
"3500122","8.5479","0.0019","9.685","0.002","11.565","0.003","82.991","0.004","79.282","0.004","74.526","0.004","904","0.4","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C10 H10 Cd I2 N10 -","- C10 H10 Cd I2 N10 -","- C20 H20 Cd2 I4 N20 -","2","1","","Noelia Santamaría; Miguel Quirós; Juan M. Salas","","Personal communication to COD","2022","","","","","","","","0.71073","MoKα","","0.0715","0.0439","","","0.0916","0.1053","","","","","","0.982","","","","has coordinates,has Fobs","274663","2022-04-25","09:10:04",""
"3500123","20.6591","0.0014","11.7739","0.0008","29.897","0.002","90","","107.089","0.001","90","","6951","0.8","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C30 H44 La2 N24 O19 -","- C30 H44 La2 N24 O19 -","- C180 H264 La12 N144 O114 -","6","1.5","","Noelia Santamaría; Miguel Quirós; Juan M. Salas","","Personal communication to COD","2022","","","","","","","","0.71073","MoKα","","0.0849","0.0606","","","0.1418","0.1582","","","","","","1.084","","","","has coordinates,has Fobs","274664","2022-04-25","09:15:20",""
"3500124","26.241","0.006","12.644","0.003","10.303","0.002","90","","90","","90","","3418.4","1.3","99","2","99","2","","","","","","","","6","P n a 21","P 2c -2n","33","","","","- C6 H16 Cl2 Cu N4 O14 -","- C6 H16 Cl2 Cu N4 O14 -","- C48 H128 Cl16 Cu8 N32 O112 -","8","2","","Noelia Santamaría; Miguel Quirós; Juan M. Salas","","Personal communication to COD","2022","","","","","","","","0.71073","MoKα","","0.0347","0.0322","","","0.0751","0.0777","","","","","","1.054","","","","has coordinates,has Fobs","274736","2022-04-28","05:52:01",""
"3500125","13.338","0.009","13.199","0.009","23.572","0.015","90","","90","","90","","4150","5","100","2","100","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C12 H16 Cl2 Cu N8 O12 -","- C12 H16 Cl2 Cu N8 O12 -","- C96 H128 Cl16 Cu8 N64 O96 -","8","1","","Noelia Santamaría; Miguel Quirós; Juan M. Salas","","Personal communication to COD","2022","","","","","","","","0.71073","MoKα","","0.103","0.0587","","","0.1358","0.1593","","","","","","1.022","","","","has coordinates,has Fobs","274737","2022-04-28","06:05:40",""
"3500126","7.665","0.007","14.324","0.013","6.949","0.006","90","","92.975","0.012","90","","761.9","1.2","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","5-methyl-7-hydroxy-1,2,4-triazolo-[1,5-a]-pyrimidine mononydrate","","- C6 H8 N4 O2 -","- C6 H8 N4 O2 -","- C24 H32 N16 O8 -","4","1","","José Manuel Méndez-Arriaga; Miguel Quirós","5-methyl-7-hydroxy-1,2,4-triazolo-[1,5-a]-pyrimidine mononydrate","Personal communication to COD","2022","","","","","","","","0.71073","MoKα","","0.2139","0.1258","","","0.2949","0.3351","","","","","","0.836","","","","has coordinates,has Fobs","275508","2022-05-18","07:40:51",""
"3500127","8.3877","","8.3877","","8.3877","","90","","90","","90","","590.104","","","","","","","","","","","","","4","F d -3 m :1","F 4d 2 3 -1d","227","(Zn0.2 Fe0.8) [Co0.8 Fe1.2] O4","(Zn0.2 Fe0.8) [Co0.8 Fe1.2] O4","Cobalt Zinc Ferrite","- Co0.8 Fe2 O4 Zn0.2 -","- Co0.8 Fe2 O4 Zn0.2 -","- Co6.4 Fe16 O32 Zn1.6 -","8","0.0416667","","Taju Ahmed","Effects of Lanthanum doped cobalt-zinc ferrite on structural and magnetic properties (Co0.8 Zn0.2 Fe2-x Lax O4)","Personal communication to COD","2022","","","","","","","","","","","0.00706478","","","0.00914918","","","","","0.149284","","","","","","","has coordinates","277769","2022-09-12","09:03:37",""
"3500128","9.5544","0.0002","9.5544","0.0002","16.9655","0.0005","90","","90","","120","","1341.23","0.06","150","","150","","","","","","","","","4","R -3 :H","-R 3","148","Aluminium Formate Trihydrate","","","- C3 H9 Al O9 -","- C3 H9 Al O9 -","- C18 H54 Al6 O54 -","6","0.333333","","Mohanty, Chetna; Maris, Thierry; Wuest, James D.","Aluminium Formate Trihydrate","Personal communication to COD","2022","","","","","","","x-ray","1.34139","GaKα","","0.0287","0.0286","","","0.0658","0.066","","","","","","1.174","","","","has coordinates,has Fobs","278329","2022-10-04","16:05:53",""
"3500129","9.8662","0.0007","3.9711","0.0003","17.3372","0.0012","90","","105.352","0.002","90","","655.03","0.08","200","2","200.15","","","","","","","","","4","P 1 21 1","P 2yb","4","2,2',4,4'-tetrabromodiphenylamine","Benzenamine, 2,4-dibromo-N-(2,4-dibromophenyl)-","","- C12 H7 Br4 N -","- C12 H7 Br4 N -","- C24 H14 Br8 N2 -","2","1","","Lautmann, Michael; Maris, Thierry; Wuest, James D.","2,2',4,4'-tetrabromodiphenylamine","Personal communication to COD","2022","","","","","","","","1.54178","CuKα","","0.0354","0.0353","","","0.0996","0.0997","","","","","","1.09","","","","has coordinates,has Fobs","278330","2022-10-04","18:16:06",""
"3500130","26.1308","0.0002","26.1308","0.0002","5.4539","0.0001","90","","90","","90","","3724.02","0.08","150","","150.15","","","","","","","","","3","I 41/a :2","-I 4ad","88","tetrakis[(3,5-dimethoxybenzyloxy) methyl]methane","","","- C41 H52 O12 -","- C41 H52 O12 -","- C164 H208 O48 -","4","0.25","","Maris, Thierry; Laliberté, Dominic; Wuest, James D.","tetrakis[(3,5-dimethoxybenzyloxy) methyl]methane","Personal communication to COD","2022","","","","","","","","1.54178","CuKα","","0.0388","0.0312","","","0.0755","0.0807","","","","","","1.035","","","","has coordinates,has Fobs","278488","2022-10-07","17:24:24",""
"3500131","7.3431","0.0014","14.0371","0.0013","11.816","0.004","90","","103.573","0.016","90","","1183.9","0.5","295","","295","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","Bis(4-nitrophenyl) sulfide","1-nitro-4-(4-nitrophenyl)sulfanylbenzene","","- C12 H8 N2 O4 S -","- C12 H8 N2 O4 S -","- C48 H32 N8 O16 S4 -","4","0.5","","Maris, Thierry; Laliberté, Dominic; Raymond, Nathalie; Wuest, James D.","Bis(4-nitrophenyl) sulfide","Personal communication to COD","2022","","","","","","","","1.54178","CuKα","","0.0463","0.0432","","","0.1214","0.1249","","","","","","1.096","","","","has coordinates,has Fobs","278508","2022-10-10","13:50:39",""
"3500132","10.7451","0.0005","14.031","0.0006","10.4824","0.0005","90","","90","","90","","1580.37","0.13","100","","100","","","","","","","","","5","P n a 21","P 2c -2n","33","Diphenhydramine hydrochloride","N-(2-Diphenylmethoxyethyl)-N,N-dimethylamine hydrochloride","","- C17 H22 Cl N O -","- C17 H22 Cl N O -","- C68 H88 Cl4 N4 O4 -","4","1","","Thierry Maris","Diphenhydramine hydrochloride - Refinement using Spherical Atom-form-factors","Personal communication to COD","2022","","","","","","","x-ray","1.34139","GaKα","","0.0245","0.0236","","","0.059","0.0593","","","","","","1.082","","","","has coordinates,has Fobs","280062","2022-12-30","15:47:58",""
"3500133","5.6107","0.0002","9.2303","0.0004","39.4699","0.0015","90","","90","","90","","2044.08","0.14","150","","150","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Empagliflozin","2-[4-chloro-3-({4-[(oxolan-3-yl)oxy]phenyl}methyl) phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol","","- C23 H27 Cl O7 -","- C23 H27 Cl O7 -","- C92 H108 Cl4 O28 -","4","1","","Thierry Maris","Empagliflozin","Personal communication to COD","2023","","","","","","","x-ray","1.34139","GaKα","","0.0356","0.0285","","","0.0622","0.0648","","","","","","1.059","","","","has coordinates,has Fobs","280103","2023-01-04","13:45:50",""
"3500134","4.556","0.0003","14.1107","0.0009","15.5164","0.001","90","","90.534","0.002","90","","997.48","0.11","100","","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Hexane-1,6-diammonium dichloride","","","- C6 H18 Cl2 N2 -","- C6 H18 Cl2 N2 -","- C24 H72 Cl8 N8 -","4","1","","Thierry Maris","Hexane-1,6-diammonium dichloride at 100 K Refinement using NoSpherA2, an implementation of NOn-SPHERical Atom-form-factors in Olex2","Personal communication to COD","2023","","","","","","","x-ray","1.34139","GaKα","","0.0221","0.0219","","","0.0554","0.0556","","","","","","1.0623","","","","has coordinates,has Fobs","280250","2023-01-08","13:07:44",""
"3500135","11.71","0.0005","22.0828","0.001","7.7088","0.0004","90","","107.487","0.002","90","","1901.29","0.16","150","","150","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","phenylmethanaminium hexane-1-6-diaminium trichloride","","","- C13 H28 Cl3 N3 -","- C13 H28 Cl3 N3 -","- C52 H112 Cl12 N12 -","4","1","","Thierry Maris","phenylmethanaminium hexane-1-6-diaminium trichloride","Personal communication to COD","2023","","","","","","","x-ray","1.34139","GaKα","","0.0671","0.0565","","","0.1544","0.1617","","","","","","1.028","","","","has coordinates,has Fobs","280251","2023-01-08","13:15:45",""
"3500136","7.4381","0.0008","28.138","0.003","6.0551","0.0006","90","","90","","90","","1267.3","0.2","295","","295","","","","","","","","","4","C c c 2","C 2 -2c","37","4,4'-Diiodobenzophenone","","","- C13 H8 I2 O -","- C13 H8 I2 O -","- C52 H32 I8 O4 -","4","0.5","","Maris, Thierry; Arseneault, Mathieu; Wuest, James D.","4,4'-Diiodobenzophenone","Personal communication to COD","2023","","","","","","","","1.54178","CuKα","","0.0365","0.0362","","","0.1013","0.1019","","","","","","1.056","","","","has coordinates,has Fobs","282024","2023-03-23","15:37:23",""
"3500137","6.4154","0.0001","11.0904","0.0002","6.2922","0.0001","90","","109.511","0.002","90","","421.979","0.013","229.99","0.1","229.99","0.1","","","","","","","","2","C 1 2/m 1","-C 2y","12","","","","- Cl3 In -","- Cl3 In -","- Cl12 In4 -","4","0.5","","Patrick Schmidt; Elaheh Bayat; Markus Stroebele; H.-Juergen Meyer","","Personal communication to COD","2023","","","","","","","x-ray","0.71073","MoKα","","0.0064","0.0064","","","0.0158","0.0158","","","","","","1.169","","","","has coordinates","286928","2023-10-12","10:26:06",""
"3500138","25.5193","0.0014","25.5193","0.0014","25.5193","0.0014","90","","90","","90","","16619.1","1.6","100","2","","","","","","","","","","4","F m -3 m","-F 4 2 3","225","MOF-tetrazine","","","- C48 N48 O52 Zn16 -","- C288 N576 O880 Zn160 -","- C576 N1152 O1760 Zn320 -","2","0.0104167","","amina","","Personal communication to COD","2024","","","","","","","","","","","","","","","","","","","","","","","","","","has coordinates","290309","2024-03-05","17:39:01",""
"3500139","10.7719","0.0002","32.7564","0.0007","10.7808","0.0002","90","","91.063","0.002","90","","3803.34","0.13","150","","150","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","Citalopram Hydrobromide","3-(5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl)-N,N-dimethylpropan-1-aminium bromide","","- C20 H22 Br F N2 O -","- C20 H22 Br F N2 O -","- C160 H176 Br8 F8 N16 O8 -","8","2","","Maris, Thierry","Citalopram Hydrobromide","Personal communication to COD","2024","","","","","","","x-ray","1.34139","GaKα","","0.042","0.0383","","","0.1036","0.1065","","","","","","1.006","","","","has coordinates,has Fobs","296824","2024-12-10","16:53:47",""
"5000049","6.3925","0.0017","5.3424","0.0014","10.733","0.003","90","","90","","90","","366.546","","","","113","","","","","","","","","3","P b c m","-P 2c 2b","57","","Acetone","","- C3 H6 O -","- C5 H12 O -","- C20 H48 O4 -","4","0.5","","J.C.Huffman","","Private Communication","2001","","","","","","","","","","","","0.0491","","","0.0491","","","","","","","","","","","has coordinates","176451","2020-10-21","18:00:00",""
"9014000","5.796","","7.9471","","7.9836","","111.994","","97.765","","100.426","","326.939","","","","","","","","","","","","Susanna mine, Leadhills, Scotland","5","P -1","-P 1","2","","","Chenite","- Cu H6 O14 Pb4 S2 -","- Cu H6 O14 Pb4 S2 -","- Cu H6 O14 Pb4 S2 -","1","0.5","","Mereiter, K.","Chenite, Pb4Cu(SO4)2(OH)6, from Susanna mine, Leadhills, Scotland. Note: Crystal is from the Paar et al (1986) mineral description paper","Private communication","2009","0","","0","0","","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:17",""