# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-18T13:58:42+02:00
# 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 'Acta crystallographica Section B, Structural science, crystal engineering and materials') AND volume = 71 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
"2019793","9.4272","0.0002","7.0774","0.0002","18.2519","0.0004","90","","90","","90","","1217.77","0.05","293","","293","","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C11 H16 Cl N O2 -","- C11 H16 Cl N O2 -","- C44 H64 Cl4 N4 O8 -","4","1","","Connor, Lauren E.; Delori, Amit; Hutchison, Ian B.; Nic Daeid, Niamh; Sutcliffe, Oliver B.; Oswald, Iain D. H.","The ecstasy and the agony; compression studies of 3,4-methylenedioxymethamphetamine (MDMA)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","","","10.1107/S2052520614026389","","","0.71073","MoKα","","0.0277","0.0274","","0.0801","0.0787","0.0801","","","","","","1.0067","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019794","9.1478","0.0003","6.9826","0.0003","17.6799","0.0004","90","","90","","90","","1129.31","0.07","293","","293","","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C11 H16 Cl N O2 -","- C11 H16 Cl N O2 -","- C44 H64 Cl4 N4 O8 -","4","1","","Connor, Lauren E.; Delori, Amit; Hutchison, Ian B.; Nic Daeid, Niamh; Sutcliffe, Oliver B.; Oswald, Iain D. H.","The ecstasy and the agony; compression studies of 3,4-methylenedioxymethamphetamine (MDMA)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","","","10.1107/S2052520614026389","","","0.71073","MoKα","","0.0371","0.0352","","0.081","0.0797","0.081","","","","","","1.0429","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019795","8.8661","0.0005","6.9379","0.0004","17.12","0.003","90","","90","","90","","1053.1","0.2","293","","293","","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C11 H16 Cl N O2 -","- C11 H16 Cl N O2 -","- C44 H64 Cl4 N4 O8 -","4","1","","Connor, Lauren E.; Delori, Amit; Hutchison, Ian B.; Nic Daeid, Niamh; Sutcliffe, Oliver B.; Oswald, Iain D. H.","The ecstasy and the agony; compression studies of 3,4-methylenedioxymethamphetamine (MDMA)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","","","10.1107/S2052520614026389","","","0.71073","MoKα","","0.033","0.0308","","0.0708","0.07","0.0708","","","","","","1.0252","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019796","8.4895","0.0002","6.8759","0.0002","16.6225","0.0014","90","","90","","90","","970.3","0.09","293","","293","","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C11 H16 Cl N O2 -","- C11 H16 Cl N O2 -","- C44 H64 Cl4 N4 O8 -","4","1","","Connor, Lauren E.; Delori, Amit; Hutchison, Ian B.; Nic Daeid, Niamh; Sutcliffe, Oliver B.; Oswald, Iain D. H.","The ecstasy and the agony; compression studies of 3,4-methylenedioxymethamphetamine (MDMA)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","","","10.1107/S2052520614026389","","","0.71073","MoKα","","0.0294","0.0269","","0.0623","0.0613","0.0623","","","","","","0.9648","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019797","8.4043","0.0002","6.8578","0.0002","16.5271","0.0012","90","","90","","90","","952.54","0.08","293","","293","","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C11 H16 Cl N O2 -","- C11 H16 Cl N O2 -","- C44 H64 Cl4 N4 O8 -","4","1","","Connor, Lauren E.; Delori, Amit; Hutchison, Ian B.; Nic Daeid, Niamh; Sutcliffe, Oliver B.; Oswald, Iain D. H.","The ecstasy and the agony; compression studies of 3,4-methylenedioxymethamphetamine (MDMA)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","","","10.1107/S2052520614026389","","","0.71073","MoKα","","0.0241","0.0216","","0.0546","0.0534","0.0546","","","","","","1.0195","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019798","8.3242","0.0004","6.8403","0.0003","16.447","0.002","90","","90","","90","","936.49","0.13","293","","293","","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C11 H16 Cl N O2 -","- C11 H16 Cl N O2 -","- C44 H64 Cl4 N4 O8 -","4","1","","Connor, Lauren E.; Delori, Amit; Hutchison, Ian B.; Nic Daeid, Niamh; Sutcliffe, Oliver B.; Oswald, Iain D. H.","The ecstasy and the agony; compression studies of 3,4-methylenedioxymethamphetamine (MDMA)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","","","10.1107/S2052520614026389","","","0.71073","MoKα","","0.0294","0.0255","","0.0583","0.0573","0.0583","","","","","","1.0191","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019799","8.3325","0.0008","6.814","0.002","16.4416","0.0016","90","","90","","90","","933.5","0.3","293","","293","","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C11 H16 Cl N O2 -","- C11 H16 Cl N O2 -","- C44 H64 Cl4 N4 O8 -","4","1","","Connor, Lauren E.; Delori, Amit; Hutchison, Ian B.; Nic Daeid, Niamh; Sutcliffe, Oliver B.; Oswald, Iain D. H.","The ecstasy and the agony; compression studies of 3,4-methylenedioxymethamphetamine (MDMA)","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","","","10.1107/S2052520614026389","","","0.71073","MoKα","","0.0474","0.0426","","0.1062","0.1045","0.1062","","","","","","1.008","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2019910","12.0229","0.0002","12.1092","0.0003","13.2095","0.0002","98.921","0.001","115.403","0.001","108.241","0.001","1553.23","0.06","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","2-amino-4,6-dimethyl pyrimidin-1-ium thiobarbiturate trihydrate","","- C10 H19 N5 O5 S -","- C10 H19 N5 O5 S -","- C40 H76 N20 O20 S4 -","4","2","ZB5044","Gomathi, Sundaramoorthy; Nirmalram, Jeyaraman Selvaraj; Muthiah, Packianathan Thomas","Hydrogen bonding patterns in salts of derivatives of aminopyrimidine and thiobarbituric acid","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","2","","","10.1107/S2052520615001729","","","0.71073","MoKα","","0.0755","0.0474","","","0.1308","0.1476","","","","","","1.03","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2019911","10.2941","0.0005","10.9564","0.0004","14.3656","0.0006","77.876","0.002","86.712","0.003","75.243","0.002","1531.84","0.11","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","2-amino-4,6-dimethoxy pyrimidin-1-ium thiobarbiturate dihydrate","","- C10 H16 N5 O5.75 S -","- C10 H16 N5 O5.75 S -","- C40 H64 N20 O23 S4 -","4","2","ZB5044","Gomathi, Sundaramoorthy; Nirmalram, Jeyaraman Selvaraj; Muthiah, Packianathan Thomas","Hydrogen bonding patterns in salts of derivatives of aminopyrimidine and thiobarbituric acid","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","2","","","10.1107/S2052520615001729","","","0.71073","MoKα","","0.0663","0.0448","","","0.121","0.1385","","","","","","1.031","","","","has coordinates,has Fobs","196234","2020-10-21","18:00:00",""
"2019912","7.8329","0.0001","15.2433","0.0002","17.7173","0.0002","90","","101.925","0.001","90","","2069.78","0.05","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2,4-diamino-5-(3,4,5-trimethoxybenzyl) pyrimidine thiobarbiturate","","- C18 H22 N6 O5 S -","- C18 H22 N6 O5 S -","- C72 H88 N24 O20 S4 -","4","1","ZB5044","Gomathi, Sundaramoorthy; Nirmalram, Jeyaraman Selvaraj; Muthiah, Packianathan Thomas","Hydrogen bonding patterns in salts of derivatives of aminopyrimidine and thiobarbituric acid","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","2","","","10.1107/S2052520615001729","","","0.71073","MoKα","","0.058","0.0436","","","0.1234","0.1343","","","","","","1.036","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2020862","18.757","0.0005","18.757","0.0005","36.092","0.002","90","","90","","90","","12698.1","0.9","110","2","110","2","","","","","","","","5","P 42/m n m","-P 4n 2n","136","PCN-427","","","- C32 H22 Cu2 N0 O10 -","- C32 H22 Cu2 O10 -","- C256 H176 Cu16 O80 -","8","0.5","XW5001","Chen, Ying-Pin; Liu, Tian-Fu; Fordham, Stephen; Zhou, Hong-Cai","Crystal engineering on superpolyhedral building blocks in metal‒organic frameworks applied in gas adsorption","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","6","613","610","10.1107/S205252061501584X","","","0.71073","MoKα","","0.1009","0.0705","","","0.1452","0.1579","","","","","","1.007","","","","has coordinates,has Fobs","200029","2020-10-21","18:00:00",""
"2020863","40.9779","0.0008","40.9779","0.0008","40.9779","0.0008","90","","90","","90","","68810","2","110","2","110","2","","","","","","","","5","F m -3 m","-F 4 2 3","225","PCN-426(Ni)","","","- C32 H22 N0 Ni3.17 O16 -","- C32 H22 Ni3.16667 O16 -","- C768 H528 Ni76 O384 -","24","0.125","","Chen, Ying-Pin; Liu, Tian-Fu; Fordham, Stephen; Zhou, Hong-Cai","Crystal engineering on superpolyhedral building blocks in metal‒organic frameworks applied in gas adsorption","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","6","613","","10.1107/S205252061501584X","","","0.71073","MoKα","","0.1415","0.0908","","","0.2133","0.2392","","","","","","1.003","","","","has coordinates,has Fobs","200030","2020-10-21","18:00:00",""
"2020864","17.6373","0.0005","9.4076","0.0004","14.7798","0.0005","90","","118.396","0.002","90","","2157.27","0.14","295","2","295","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","bis(1,2,3-trimethylpyridnium) tetrabromidocuprate(II)","","- C16 H24 Br4 Cu N2 -","- C16 H24 Br4 Cu N2 -","- C64 H96 Br16 Cu4 N8 -","4","0.5","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71073","MoKα","","0.0544","0.028","","","0.0593","0.0645","","","","","","0.948","","","","has coordinates,has Fobs","200031","2020-10-21","18:00:00",""
"2020865","16.9587","0.0003","7.8858","0.0001","13.8774","0.0003","90","","90","","90","","1855.87","0.06","100","2","100","2","","","","","","","","5","P b c n","-P 2n 2ab","60","","bis(2,6-dimethylpyridinium) tetrachloridocuprate(II)","","- C14 H20 Cl4 Cu N2 -","- C14 H20 Cl4 Cu N2 -","- C56 H80 Cl16 Cu4 N8 -","4","0.5","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71073","MoKα","","0.0454","0.0308","","","0.0716","0.0782","","","","","","1.082","","","","has coordinates,has Fobs","200032","2020-10-21","18:00:00",""
"2020866","14.551","0.0003","7.8249","0.0002","17.0624","0.0003","90","","97.54","0.001","90","","1925.93","0.07","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","bis(2,6-dimethylpyridinium) tetrabromidocuprate(II)","","- C14 H20 Br4 Cu N2 -","- C14 H20 Br4 Cu N2 -","- C56 H80 Br16 Cu4 N8 -","4","0.5","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71073","MoKα","","0.0689","0.0398","","","0.0865","0.0982","","","","","","1.048","","","","has coordinates,has Fobs","200033","2020-10-21","18:00:00",""
"2020867","14.6041","0.0003","7.9883","0.0002","17.1986","0.0003","90","","97.345","0.001","90","","1989.96","0.07","295","2","295","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","bis(2,6-dimethylpyridinium) tetrabromidocuprate(II)","","- C14 H20 Br4 Cu N2 -","- C14 H20 Br4 Cu N2 -","- C56 H80 Br16 Cu4 N8 -","4","0.5","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71073","MoKα","","0.0435","0.0298","","","0.0679","0.0736","","","","","","1.056","","","","has coordinates,has Fobs","200034","2020-10-21","18:00:00",""
"2020868","14.3451","0.0003","7.5569","0.0002","16.6038","0.0003","90","","96.309","0.001","90","","1789.03","0.07","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","Compound X","bis(2,6-dimethylpyridinium) tetrachlorocuprate(II)","","- C14 H20 Cl4 Cu N2 -","- C14 H20 Cl4 Cu N2 -","- C56 H80 Cl16 Cu4 N8 -","4","0.5","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71073","MoKα","","0.0514","0.0328","","","0.0708","0.0783","","","","","","1.03","","","","has coordinates,has Fobs","200035","2020-10-21","18:00:00",""
"2020869","14.4831","0.0003","7.7267","0.0002","16.6432","0.0003","90","","95.84","0.001","90","","1852.82","0.07","295","2","295","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","bis(2,6-dimethylpyridinium)tetrachloridocuprate(II)","","- C14 H20 Cl4 Cu N2 -","- C14 H20 Cl4 Cu N2 -","- C56 H80 Cl16 Cu4 N8 -","4","0.5","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71069","MoKα","","0.0518","0.0346","","","0.085","0.0939","","","","","","1.053","","","","has coordinates,has Fobs","200036","2020-10-21","18:00:00",""
"2020870","16.9411","0.0005","8.2218","0.0002","13.8212","0.0004","90","","90","","90","","1925.1","0.09","295","2","295","2","","","","","","","","5","P b c n","-P 2n 2ab","60","","bis(2,6-dimethylpyridinium) tetrachloridocuprate(II)","","- C14 H20 Cl4 Cu N2 -","- C14 H20 Cl4 Cu N2 -","- C56 H80 Cl16 Cu4 N8 -","4","0.5","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71073","MoKα","","0.0462","0.0326","","","0.0876","0.098","","","","","","1.062","","","","has coordinates,has Fobs","200037","2020-10-21","18:00:00",""
"2020871","13.0879","0.0012","9.4953","0.001","8.7957","0.0009","90","","113.631","0.006","90","","1001.41","0.18","100","2","100","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","","bis(1,2,6-trimethylpyridinium) tetrabromidocuprate(II)","","- C16 H24 Br4 Cu N2 -","- C16 H24 Br4 Cu N2 -","- C32 H48 Br8 Cu2 N4 -","2","0.25","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71073","MoKα","","0.0715","0.0598","","","0.1729","0.183","","","","","","1.214","","","","has coordinates,has Fobs","200038","2020-10-21","18:00:00",""
"2020872","8.0517","0.0002","9.3247","0.0003","16.4524","0.0005","75.997","0.002","88.567","0.002","65.757","0.002","1088.97","0.06","295","2","295","2","","","","","","","","5","P -1","-P 1","2","","bis(1,2,6-trimethylpyridinium) tetrabromidocuprate(II)","","- C16 H24 Br4 Cu N2 -","- C16 H24 Br4 Cu N2 -","- C32 H48 Br8 Cu2 N4 -","2","1","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71073","MoKα","","0.0684","0.0378","","","0.0764","0.0886","","","","","","1.034","","","","has coordinates,has Fobs","200039","2020-10-21","18:00:00",""
"2020873","12.9074","0.0004","9.2262","0.0004","8.6377","0.0003","90","","114.925","0.002","90","","932.82","0.06","100","2","100","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","","bis(1,2,6-trimethylpyridinium) tetrachloridocuprate(II)","","- C16 H24 Cl4 Cu N2 -","- C16 H24 Cl4 Cu N2 -","- C32 H48 Cl8 Cu2 N4 -","2","0.25","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71073","MoKα","","0.0291","0.0244","","","0.0625","0.0646","","","","","","1.079","","","","has coordinates,has Fobs","200040","2020-10-21","18:00:00",""
"2020874","13.191","0.0006","9.2068","0.0004","8.7242","0.0004","90","","114.595","0.002","90","","963.4","0.08","295","2","295","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","","bis(1,2,6-trimethylpyridinium) tetrachloridocuprate(II)","","- C16 H24 Cl4 Cu N2 -","- C16 H24 Cl4 Cu N2 -","- C32 H48 Cl8 Cu2 N4 -","2","0.25","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71073","MoKα","","0.0502","0.0379","","","0.0994","0.1077","","","","","","1.033","","","","has coordinates,has Fobs","200041","2020-10-21","18:00:00",""
"2020875","7.9236","0.0004","9.1502","0.0004","16.1341","0.0008","75.409","0.002","86.964","0.003","64.493","0.003","1019.63","0.09","350","2","350","2","","","","","","","","5","P -1","-P 1","2","","bis(1,2,6-trimethylpyridinium) tetrachloridocuprate(II)","","- C16 H24 Cl4 Cu N2 -","- C16 H24 Cl4 Cu N2 -","- C32 H48 Cl8 Cu2 N4 -","2","1","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71073","MoKα","","0.0889","0.0621","","","0.2022","0.2231","","","","","","1.071","","","","has coordinates,has Fobs","200042","2020-10-21","18:00:00",""
"2020876","6.4234","0.0001","22.4819","0.0004","8.4552","0.0001","90","","116.314","0.001","90","","1094.49","0.03","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(methyl(2-phenylethyl)ammonium tetrachloridocuprate(II)","","- C18 H28 Cl4 Cu N2 -","- C18 H28 Cl4 Cu N2 -","- C36 H56 Cl8 Cu2 N4 -","2","0.5","OG5072","Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R.","The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2015","71","1","48","60","10.1107/S205252061402664X","","","0.71073","MoKα","","0.0329","0.0234","","","0.055","0.0572","","","","","","1.063","","","","has coordinates,has Fobs","200043","2020-10-21","18:00:00",""
"2105998","7.6726","0.0001","7.6726","0.0001","9.191","0.0002","90","","90","","90","","541.063","0.015","15","","15","2","","","","","","","","2","P -4 n 2","P -4 -2n","118","paracyclophane","[2,2]-Paracyclophane","","- C16 H16 -","- C16 H16 -","- C32 H32 -","2","0.25","BM5068","Wolf, Hilke; Jørgensen, Mads R. V.; Chen, Yu-Sheng; Herbst-Irmer, Regine; Stalke, Dietmar","Charge density investigations on [2,2]-paracyclophane ‒ in data we trust","Acta Crystallographica Section B","2015","71","1","","","10.1107/S2052520614026080","","","0.71073","MoKα","","0.013","0.013","","","","0.032","","","","","","2.134","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2105999","7.6619","0.0001","7.6619","0.0001","9.183","0.0002","90","","90","","90","","539.085","0.015","15","","15","2","","","","","","","","2","P -4 n 2","P -4 -2n","118","paracyclophane","[2,2]-Paracyclophane","","- C16 H16 -","- C16 H16 -","- C32 H32 -","2","0.25","","Wolf, Hilke; Jørgensen, Mads R. V.; Chen, Yu-Sheng; Herbst-Irmer, Regine; Stalke, Dietmar","Charge density investigations on [2,2]-paracyclophane ‒ in data we trust","Acta Crystallographica Section B","2015","71","1","","","10.1107/S2052520614026080","","","0.3936","synchrotron","","0.017","0.017","","","","0.035","","","","","","1.364","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2106000","7.6761","0.0001","7.6761","0.0001","9.1966","0.0002","90","","90","","90","","541.887","0.015","35","","35","2","","","","","","","","2","P -4 n 2","P -4 -2n","118","Paracyclophane","[2,2]-Paracyclophane","","- C16 H16 -","- C16 H16 -","- C32 H32 -","2","0.25","","Wolf, Hilke; Jørgensen, Mads R. V.; Chen, Yu-Sheng; Herbst-Irmer, Regine; Stalke, Dietmar","Charge density investigations on [2,2]-paracyclophane ‒ in data we trust","Acta Crystallographica Section B","2015","71","1","","","10.1107/S2052520614026080","","","0.71073","MoKα","","0.012","0.012","","","","0.027","","","","","","2.783","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2106001","7.6648","0.0001","7.6648","0.0001","9.1858","0.0002","90","","90","","90","","539.658","0.015","35","","35","2","","","","","","","","2","P -4 n 2","P -4 -2n","118","paracyclophane","[2,2]-Paracyclophane","","- C16 H16 -","- C16 H16 -","- C32 H32 -","2","0.25","","Wolf, Hilke; Jørgensen, Mads R. V.; Chen, Yu-Sheng; Herbst-Irmer, Regine; Stalke, Dietmar","Charge density investigations on [2,2]-paracyclophane ‒ in data we trust","Acta Crystallographica Section B","2015","71","1","","","10.1107/S2052520614026080","","","0.3936","synchrotron","","0.016","0.016","","","","0.035","","","","","","1.804","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2106002","8.2876","0.0006","11.1324","0.0009","11.9121","0.0009","90","","90","","90","","1099.02","0.15","293","","293","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C4 H12 Cl4 Co N2 -","- C4 H12 Cl4 Co N2 -","- C16 H48 Cl16 Co4 N8 -","4","1","HW5038","Decaroli, C.; Arevalo-Lopez, A. M.; Woodall, C. H.; Rodriguez, E. E.; Attfield, J. P.; Parker, S. F.; Stock, C.","(C~4~H~12~N~2~)[CoCl~4~]: tetrahedrally coordinated Co^2+^ without the orbital degeneracy","Acta Crystallographica Section B","2015","71","1","","","10.1107/S2052520614024809","","","0.71073","MoKα","","0.0436","0.0321","","","0.069","0.074","","","","","","1.068","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2106003","7.476","0.0001","35.981","0.0005","11.359","0.0002","90","","90.944","0.001","90","","3055.09","0.08","130","2","130","2","","","","","","","","3","P 1 21 1","P 2yb","4","","(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)- 2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b- dodecahydro-1H-picene-2-carboxylic acid","","- C34 H50 O7 -","- C34 H50 O7 -","- C136 H200 O28 -","4","2","","Tykarska, Ewa; Gdaniec, Maria","Solid-state supramolecular architecture of carbenoxolone ‒ comparative studies with glycyrrhetinic and glycyrrhizic acids","Acta Crystallographica Section B","2015","71","1","","","10.1107/S2052520614026419","","","1.54184","CuKα","","0.0356","0.0353","","","0.0952","0.0954","","","","","","1.032","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2106004","13.064","0.0003","7.319","0.0002","18.617","0.0004","90","","103.515","0.002","90","","1730.78","0.07","130","2","130","2","","","","","","","","3","P 1 21 1","P 2yb","4","","(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)- 2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b- dodecahydro-1H-picene-2-carboxylic acid propionic acid solvate","","- C37 H56 O9 -","- C37 H56 O9 -","- C74 H112 O18 -","2","1","","Tykarska, Ewa; Gdaniec, Maria","Solid-state supramolecular architecture of carbenoxolone ‒ comparative studies with glycyrrhetinic and glycyrrhizic acids","Acta Crystallographica Section B","2015","71","1","","","10.1107/S2052520614026419","","","1.54184","CuKα","","0.0394","0.0376","","","0.0966","0.0988","","","","","","1.022","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2106005","7.2834","0.0002","11.6425","0.0003","41.9069","0.0015","90","","90","","90","","3553.58","0.18","130","2","130","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)- 2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b- dodecahydro-1H-picene-2-carboxylic acid dimethoxyethan solvate","","- C38 H60 O9 -","- C38 H60 O9 -","- C152 H240 O36 -","4","1","","Tykarska, Ewa; Gdaniec, Maria","Solid-state supramolecular architecture of carbenoxolone ‒ comparative studies with glycyrrhetinic and glycyrrhizic acids","Acta Crystallographica Section B","2015","71","1","","","10.1107/S2052520614026419","","","1.54184","CuKα","","0.0709","0.0559","","","0.1307","0.1382","","","","","","1.076","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2106006","7.3497","0.0001","11.8061","0.0001","42.4208","0.0004","90","","92.476","0.001","90","","3677.47","0.07","130","2","130","2","","","","","","","","4","P 1 21 1","P 2yb","4","","(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)- 2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b- dodecahydro-1H-picene-2-carboxylic acid : monosodium (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxylatopropanoyloxy)- 2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b- dodecahydro-1H-picene-2-carboxylic acid water/butan-2-one solvate","","- C76 H119 Na O18 -","- C76 H119 Na O18 -","- C152 H238 Na2 O36 -","2","1","","Tykarska, Ewa; Gdaniec, Maria","Solid-state supramolecular architecture of carbenoxolone ‒ comparative studies with glycyrrhetinic and glycyrrhizic acids","Acta Crystallographica Section B","2015","71","1","","","10.1107/S2052520614026419","","","1.54184","CuKα","","0.0555","0.0551","","","0.1526","0.1531","","","","","","1.055","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2106007","6.9798","0.0009","3.8107","0.0006","32.79","0.005","90","","93.901","0.008","90","","870.1","0.2","296","2","296","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","HNA","","","- C11 H8 O3 -","- C11 H8 O3 -","- C44 H32 O12 -","4","1","RY5063","Zhang, Qi; Li, Meiqi; Mei, Xuefeng","A new polymorph of 1-hydroxy-2-naphthoic acid obtained during failed co-crystallization experiments","Acta Crystallographica Section B","2015","71","1","","","10.1107/S2052520614026134","","","0.71073","MoKα","","0.0618","0.0377","","","0.0851","0.0969","","","","","","0.961","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2106008","20.92","0.005","6.9926","0.0014","14.688","0.003","90","","125.339","0.01","90","","1752.7","0.7","296","2","296","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","HNA","","","- C11 H8 O3 -","- C11 H8 O3 -","- C88 H64 O24 -","8","1","","Zhang, Qi; Li, Meiqi; Mei, Xuefeng","A new polymorph of 1-hydroxy-2-naphthoic acid obtained during failed co-crystallization experiments","Acta Crystallographica Section B","2015","71","1","","","10.1107/S2052520614026134","","","0.71073","MoKα","","0.1018","0.0683","","","0.1902","0.2263","","","","","","1.039","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2106009","11.0421","0.0011","11.0421","0.0011","11.0421","0.0011","90","","90","","90","","1346.3","0.2","293","","293","","","","","","","","","4","P n -3 n :1","P 4 2 3 -1n","222","","","","- Mo2.603 Nd4.365 O16.47 Pb0.335 -","- Mo2.6034 Nd4.3648 O16.4752 Pb0.3348 -","- Mo10.4136 Nd17.4592 O65.9008 Pb1.3392 -","4","0.0833333","BP5077","Antipin, Alexander M.; Sorokina, Natalia I.; Alekseeva, Olga A.; Kuskova, Alexandra N.; Kharitonova, Elena P.; Orlova, Ekaterina I.; Voronkova, Valentina I.","Structure of fluorite-like compound based on Nd~5~Mo~3~O~16~ with lead partly substituting for neodymium","Acta Crystallographica Section B","2015","71","2","","","10.1107/S2052520615003315","","","0.71073","MoKα","","0.0303","0.0204","","","0.0519","0.0571","","","","","","1.06","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2106010","7.98355","0.00031","10.0084","0.0004","7.47952","0.00027","90","","100.321","0.0031","90","","587.96","0.04","295","","295","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- Ba O6.84 Si2 Ti -","- Ba O6.843 Si2 Ti -","- Ba4 O27.372 Si8 Ti4 -","4","1","PO5015","Viani, Alberto; Palermo, Andrea; Zanardi, Stefano; Demitri, Nicola; Petrícek, Václav; Varini, Federico; Belluso, Elena; Ståhl, Kenny; Gualtieri, Alessandro Francesco","Structure and stability of BaTiSi~2~O~7~","Acta Crystallographica Section B","2015","71","2","","","10.1107/S2052520615002942","powder diffraction","","0.70448","synchrotron","","","","","","","","","","11.41","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2106011","7.99385","0.00004","10.01017","0.00005","7.47514","0.00004","90.0836","0.0003","100.368","0.0003","89.9368","0.0003","588.392","0.005","295","","295","","","","","","","","","4","P -1","-P 1","2","","","","- Ba O7 Si2 Ti -","- Ba O7 Si2 Ti -","- Ba4 O28 Si8 Ti4 -","4","2","PO5015","Viani, Alberto; Palermo, Andrea; Zanardi, Stefano; Demitri, Nicola; Petrícek, Václav; Varini, Federico; Belluso, Elena; Ståhl, Kenny; Gualtieri, Alessandro Francesco","Structure and stability of BaTiSi~2~O~7~","Acta Crystallographica Section B","2015","71","2","","","10.1107/S2052520615002942","powder diffraction","","0.70448","synchrotron","","","","","","","","","","11.41","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2106012","9.445","0.0006","10.3974","0.0007","13.3661","0.0008","77.188","0.005","89.846","0.005","67.043","0.005","1173.4","0.14","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C18 H30 Cl N9 O5 -","- C18 H30 Cl N9 O5 -","- C36 H60 Cl2 N18 O10 -","2","1","AO5001","Gerhardt, Valeska; Egert, Ernst","Cocrystals of 6-chlorouracil and 6-chloro-3-methyluracil: exploring their hydrogen-bond-based synthon motifs with several triazine and pyrimidine derivatives","Acta Crystallographica Section B","2015","71","2","209","220","10.1107/S2052520615003790","","","0.71073","MoKα","","0.0913","0.0836","","","0.2394","0.2437","","","","","","1.125","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2106013","7.6291","0.0004","21.0118","0.0008","10.969","0.0006","90","","98.95","0.004","90","","1736.93","0.15","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C13 H26 N8 O3 -","- C13 H26 N8 O3 -","- C52 H104 N32 O12 -","4","1","AO5001","Gerhardt, Valeska; Egert, Ernst","Cocrystals of 6-chlorouracil and 6-chloro-3-methyluracil: exploring their hydrogen-bond-based synthon motifs with several triazine and pyrimidine derivatives","Acta Crystallographica Section B","2015","71","2","209","220","10.1107/S2052520615003790","","","0.71073","MoKα","","0.0544","0.044","","","0.1125","0.1176","","","","","","1.103","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2106014","6.997","0.0005","8.614","0.0005","13.8513","0.0009","85.725","0.005","84.516","0.005","75.572","0.005","803.7","0.09","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C12 H19 Cl N8 O3 -","- C12 H19 Cl N8 O3 -","- C24 H38 Cl2 N16 O6 -","2","1","AO5001","Gerhardt, Valeska; Egert, Ernst","Cocrystals of 6-chlorouracil and 6-chloro-3-methyluracil: exploring their hydrogen-bond-based synthon motifs with several triazine and pyrimidine derivatives","Acta Crystallographica Section B","2015","71","2","209","220","10.1107/S2052520615003790","","","0.71073","MoKα","","0.0428","0.0383","","","0.102","0.1041","","","","","","1.164","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2106015","7.1719","0.0011","8.6197","0.0011","13.5029","0.0019","94.574","0.011","92.707","0.012","99.84","0.011","818.3","0.2","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C11 H19 Cl N8 O4 -","- C11 H19 Cl N8 O4 -","- C22 H38 Cl2 N16 O8 -","2","1","AO5001","Gerhardt, Valeska; Egert, Ernst","Cocrystals of 6-chlorouracil and 6-chloro-3-methyluracil: exploring their hydrogen-bond-based synthon motifs with several triazine and pyrimidine derivatives","Acta Crystallographica Section B","2015","71","2","209","220","10.1107/S2052520615003790","","","0.71073","MoKα","","0.0863","0.0618","","","0.1556","0.1687","","","","","","1.048","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2106016","8.4573","0.001","9.3488","0.001","10.8269","0.0011","72.144","0.008","77.879","0.009","77.444","0.009","785.79","0.15","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C10 H14 Cl2 N8 O3 -","- C10 H14 Cl2 N8 O3 -","- C20 H28 Cl4 N16 O6 -","2","1","","Gerhardt, Valeska; Egert, Ernst","Cocrystals of 6-chlorouracil and 6-chloro-3-methyluracil: exploring their hydrogen-bond-based synthon motifs with several triazine and pyrimidine derivatives","Acta Crystallographica Section B","2015","71","2","209","220","10.1107/S2052520615003790","","","0.71073","MoKα","","0.0622","0.0377","","","0.076","0.0827","","","","","","0.981","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2106017","11.9691","0.0007","12.3455","0.0007","12.4618","0.0007","109.385","0.004","96.199","0.005","111.598","0.004","1558.47","0.18","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C10 H14 Cl2 N8 O3 -","- C10 H14 Cl2 N8 O3 -","- C40 H56 Cl8 N32 O12 -","4","2","","Gerhardt, Valeska; Egert, Ernst","Cocrystals of 6-chlorouracil and 6-chloro-3-methyluracil: exploring their hydrogen-bond-based synthon motifs with several triazine and pyrimidine derivatives","Acta Crystallographica Section B","2015","71","2","209","220","10.1107/S2052520615003790","","","0.71073","MoKα","","0.0583","0.0496","","","0.1332","0.1388","","","","","","1.063","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2106018","4.4135","0.0006","15.78","0.003","9.0645","0.0014","90","","92.025","0.012","90","","630.9","0.18","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C5 H5 Cl N2 O2 -","- C5 H5 Cl N2 O2 -","- C20 H20 Cl4 N8 O8 -","4","1","","Gerhardt, Valeska; Egert, Ernst","Cocrystals of 6-chlorouracil and 6-chloro-3-methyluracil: exploring their hydrogen-bond-based synthon motifs with several triazine and pyrimidine derivatives","Acta Crystallographica Section B","2015","71","2","209","220","10.1107/S2052520615003790","","","0.71073","MoKα","","0.0429","0.0316","","","0.0685","0.0722","","","","","","1.026","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2106019","18.6341","0.0015","13.0507","0.001","12.3166","0.001","90","","101.365","0.007","90","","2936.5","0.4","173","2","173","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","","","","- C17 H36 Cl4 N16 O3 -","- C17 H36 Cl4 N16 O3 -","- C68 H144 Cl16 N64 O12 -","4","0.5","","Gerhardt, Valeska; Egert, Ernst","Cocrystals of 6-chlorouracil and 6-chloro-3-methyluracil: exploring their hydrogen-bond-based synthon motifs with several triazine and pyrimidine derivatives","Acta Crystallographica Section B","2015","71","2","209","220","10.1107/S2052520615003790","","","0.71073","MoKα","","0.0888","0.0666","","","0.1642","0.1738","","","","","","1.167","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2106020","11.153","0.002","7.7691","0.0014","15.408","0.003","90","","90","","90","","1335.1","0.4","273","","293","","","","","","","","","7","P c a 21","P 2c -2ac","29","","MoZTS","","- C3 H12 Mo0.2 N6 O4 S4 Zn0.75 -","- C3 H12 Mo0.2 N6 O4 S4 Zn0.75 -","- C12 H48 Mo0.8 N24 O16 S16 Zn3 -","4","1","AO5002","Rajasekar, M.; Muthu, K.; Aditya Prasad, A.; Agilandeshwari, R.; Meenakshisundaram, SP","Synthesis, growth, structure and characterization of molybdenum zinc thiourea complex crystals","Acta Crystallographica Section B","2015","71","3","","","10.1107/S2052520615005922","","","0.71073","MoKα","","0.035","0.0321","","","0.0777","0.0803","","","","","","1.041","","","","has coordinates,has Fobs","209313","2020-10-21","18:00:00",""
"2106021","7.6281","0.0002","7.6281","0.0002","9.8562","0.0004","90","","90","","120","","496.68","0.03","296","","296","","","","","","","","","4","P 3 1 c","P 3 -2c","159","","Lithium Sodium Sulphate","","- Li Na O4 S -","- Li Na O4 S -","- Li6 Na6 O24 S6 -","6","1","GW5036","Karppinen, Markku","Crystal structure, atomic net charges and electric moments in pyroelectric LiNaSO~4~ at 296K","Acta Crystallographica Section B","2015","71","3","334","341","10.1107/S2052520615006836","","","0.71073","MoKα","","0.0192","0.0192","","","","0.0481","","","","","","1.0162","","","","has coordinates,has Fobs","137578","2020-10-21","18:00:00",""
"2106022","8.1345","0.0008","8.1345","0.0008","8.1345","0.0008","90","","90","","90","","538.26","0.09","298","2","298","2","","","","","","","","3","F m -3 m","-F 4 2 3","225","","","","- F6 K2 Si -","- F6 K2 Si -","- F24 K8 Si4 -","4","0.0208333","XK5019","Göbel, Ole F.; ten Elshof, Johan E.; Kaminsky, Werner; Hannss, Matthias","Optical anomaly in artificial cubic hieratite, K~2~[SiF~6~]","Acta Crystallographica Section B","2015","71","3","328","333","10.1107/S2052520615007507","","","0.71073","MoKα","","0.0162","0.0159","","","0.0425","0.0425","","","","","","1.12","","","","has coordinates,has Fobs","137579","2020-10-21","18:00:00",""
"2106620","7.3914","0.0002","11.6712","0.001","12.5913","0.0009","90","","91.455","0.004","90","","1085.86","0.12","298","","298","","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C8 H10 Cl N O6 -","- C8 H10 Cl N O6 -","- C32 H40 Cl4 N4 O24 -","4","1","XK5021","Direm, Amani; Altomare, Angela; Moliterni, Anna; Benali-Cherif, Nourredine","Intermolecular interactions of proton transfer compounds: synthesis, crystal structure and Hirshfeld surface analysis","Acta Crystallographica Section B","2015","71","4","","","10.1107/S2052520615011300","","","0.71073","MoKα","","0.0776","0.0561","","","0.1342","0.1477","","","","","","1.031","","","","has coordinates,has Fobs","176428","2020-10-21","18:00:00",""
"2106621","13.3114","0.001","6.0032","0.0004","24.1094","0.0015","90","","101.854","0.005","90","","1885.5","0.2","298","","298","","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","","","- C8 H10 N2 O5 -","- C8 H10 N2 O5 -","- C64 H80 N16 O40 -","8","1","XK5021","Direm, Amani; Altomare, Angela; Moliterni, Anna; Benali-Cherif, Nourredine","Intermolecular interactions of proton transfer compounds: synthesis, crystal structure and Hirshfeld surface analysis","Acta Crystallographica Section B","2015","71","4","","","10.1107/S2052520615011300","","","0.71073","MoKα","","0.0877","0.0482","","","0.1111","0.1296","","","","","","1.013","","","","has coordinates,has Fobs","176428","2020-10-21","18:00:00",""
"2106622","4.9634","0.0004","12.9992","0.0011","16.5405","0.0017","75.125","0.008","88.907","0.007","87.706","0.006","1030.56","0.16","298","","298","","","","","","","","","5","P -1","-P 1","2","","","","- C8 H10 Cl N O6 -","- C8 H10 Cl N O6 -","- C32 H40 Cl4 N4 O24 -","4","2","XK5021","Direm, Amani; Altomare, Angela; Moliterni, Anna; Benali-Cherif, Nourredine","Intermolecular interactions of proton transfer compounds: synthesis, crystal structure and Hirshfeld surface analysis","Acta Crystallographica Section B","2015","71","4","","","10.1107/S2052520615011300","","","0.71073","MoKα","","0.108","0.0546","","","0.1003","0.1181","","","","","","1.008","","","","has coordinates,has Fobs","152103","2020-10-21","18:00:00",""
"2106623","11.9635","0.0007","11.9635","0.0007","11.9635","0.0007","90","","90","","90","","1712.28","0.17","193","2","193","2","","","","","","","","5","P a -3","-P 2ac 2ab 3","205","","","","- F5 H12 N3 O2 W -","- F7 H12 N3 W -","- F56 H96 N24 W8 -","8","0.333333","BP5078","Udovenko, Anatoly; Laptash, Natalia","Crystal structure and phase transition in (NH~4~)~3~WO~2~F~5~: from dynamic to static orientational disorder","Acta Crystallographica Section B","2015","71","4","478","483","10.1107/S2052520615010835","","","0.71073","MoKα","","0.0601","0.0373","","","0.0851","0.1009","","","","","","0.979","","","","has coordinates","189062","2020-10-21","18:00:00",""
"2106624","6.0298","0.0001","6.0298","0.0001","6.0298","0.0001","90","","90","","90","","219.234","0.006","296","2","297","2","","","","","","","","5","P m -3 m","-P 4 2 3","221","","","","- F5 H12 N3 O2 W -","- F6.9988 N3 W0.96 -","- F6.9988 N3 W0.96 -","1","0.0208333","","Udovenko, Anatoly; Laptash, Natalia","Crystal structure and phase transition in (NH~4~)~3~WO~2~F~5~: from dynamic to static orientational disorder","Acta Crystallographica Section B","2015","71","4","478","483","10.1107/S2052520615010835","","","0.71073","MoKα","","0.0157","0.0157","","","0.0348","0.0348","","","","","","1.21","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106625","6.21664","0.00007","8.77789","0.00009","6.23629","0.00009","90","","90","","90","","340.308","0.007","298","1","298","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ba Ce O3 -","- Ba Ce O3 -","- Ba4 Ce4 O12 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","1.24014","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106626","6.21664","0.00007","8.77789","0.00009","6.23629","0.00009","90","","90","","90","","340.308","0.007","298","1","298","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ba Ce O3 -","- Ba Ce O3 -","- Ba4 Ce4 O12 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","2.0796","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106627","6.21025","0.00007","8.76826","0.00009","6.22886","0.00009","90","","90","","90","","339.181","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba0.83 Ce0.95 O3 Pr0.17 -","- Ba0.83 Ce0.95 O3 Pr0.17 -","- Ba3.32 Ce3.8 O12 Pr0.68 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","1.24014","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106628","6.21025","0.00007","8.76826","0.00009","6.22886","0.00009","90","","90","","90","","339.181","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba0.83 Ce0.95 O3 Pr0.17 -","- Ba0.83 Ce0.95 O3 Pr0.17 -","- Ba3.32 Ce3.8 O12 Pr0.68 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","2.07941","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106629","6.21025","0.00007","8.76826","0.00009","6.22886","0.00009","90","","90","","90","","339.181","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba Ce0.8 O3 Pr0.2 -","- Ba Ce0.8 O3 Pr0.2 -","- Ba4 Ce3.2 O12 Pr0.8 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","1.24014","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106630","6.21025","0.00007","8.76826","0.00009","6.22886","0.00009","90","","90","","90","","339.181","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba Ce0.8 O3 Pr0.2 -","- Ba Ce0.8 O3 Pr0.2 -","- Ba4 Ce3.2 O12 Pr0.8 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","2.07941","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106631","6.21025","0.00007","8.76826","0.00009","6.22886","0.00009","90","","90","","90","","339.181","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba Ce0.8 O3 Pr0.2 -","- Ba0.999 Ce0.799 O3 Pr0.2 -","- Ba3.996 Ce3.196 O12 Pr0.8 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","1.24014","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106632","6.21025","0.00007","8.76826","0.00009","6.22886","0.00009","90","","90","","90","","339.181","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba Ce0.8 O3 Pr0.2 -","- Ba0.999 Ce0.799 O3 Pr0.2 -","- Ba3.996 Ce3.196 O12 Pr0.8 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","2.07941","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106633","6.20345","0.00007","8.75952","0.00009","6.22537","0.00009","90","","90","","90","","338.282","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba0.71 Ce0.92 O3 Pr0.29 -","- Ba0.71 Ce0.92 O3 Pr0.29 -","- Ba2.84 Ce3.68 O12 Pr1.16 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","1.24014","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106634","6.20345","0.00007","8.75952","0.00009","6.22537","0.00009","90","","90","","90","","338.282","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba0.71 Ce0.92 O3 Pr0.29 -","- Ba0.71 Ce0.92 O3 Pr0.29 -","- Ba2.84 Ce3.68 O12 Pr1.16 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","2.07941","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106635","6.20345","0.00007","8.75952","0.00009","6.22537","0.00009","90","","90","","90","","338.282","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba Ce0.6 O3 Pr0.4 -","- Ba Ce0.6 O3 Pr0.4 -","- Ba4 Ce2.4 O12 Pr1.6 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","1.24014","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106636","6.20345","0.00007","8.75952","0.00009","6.22537","0.00009","90","","90","","90","","338.282","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba Ce0.6 O3 Pr0.4 -","- Ba Ce0.6 O3 Pr0.4 -","- Ba4 Ce2.4 O12 Pr1.6 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","2.07941","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106637","6.20345","0.00007","8.75952","0.00009","6.22537","0.00009","90","","90","","90","","338.282","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba0.995 Ce0.597 O3 Pr0.4 -","- Ba0.995 Ce0.597 O3 Pr0.399 -","- Ba3.98 Ce2.388 O12 Pr1.596 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","1.24014","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106638","6.20345","0.00007","8.75952","0.00009","6.22537","0.00009","90","","90","","90","","338.282","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba0.995 Ce0.597 O3 Pr0.4 -","- Ba0.995 Ce0.597 O3 Pr0.399 -","- Ba3.98 Ce2.388 O12 Pr1.596 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","2.07941","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106639","6.19647","0.00007","8.74999","0.00009","6.22045","0.00009","90","","90","","90","","337.267","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba0.625 Ce0.9 O3 Pr0.375 -","- Ba0.625 Ce0.9 O3 Pr0.375 -","- Ba2.5 Ce3.6 O12 Pr1.5 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","1.24014","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106640","6.19647","0.00007","8.74999","0.00009","6.22045","0.00009","90","","90","","90","","337.267","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba0.625 Ce0.9 O3 Pr0.375 -","- Ba0.625 Ce0.9 O3 Pr0.375 -","- Ba2.5 Ce3.6 O12 Pr1.5 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","2.07941","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106641","6.19647","0.00007","8.74999","0.00009","6.22045","0.00009","90","","90","","90","","337.267","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba Ce0.4 O3 Pr0.6 -","- Ba Ce0.4 O3 Pr0.6 -","- Ba4 Ce1.6 O12 Pr2.4 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","1.24014","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106642","6.19647","0.00007","8.74999","0.00009","6.22045","0.00009","90","","90","","90","","337.267","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba Ce0.4 O3 Pr0.6 -","- Ba Ce0.4 O3 Pr0.6 -","- Ba4 Ce1.6 O12 Pr2.4 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","2.07941","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106643","6.19647","0.00007","8.74999","0.00009","6.22045","0.00009","90","","90","","90","","337.267","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba0.991 Ce0.396 O3 Pr0.594 -","- Ba0.991 Ce0.396 O3 Pr0.594 -","- Ba3.964 Ce1.584 O12 Pr2.376 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","1.24014","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106644","6.19647","0.00007","8.74999","0.00009","6.22045","0.00009","90","","90","","90","","337.267","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba0.991 Ce0.396 O3 Pr0.594 -","- Ba0.991 Ce0.396 O3 Pr0.594 -","- Ba3.964 Ce1.584 O12 Pr2.376 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","2.07941","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106645","6.18949","0.00007","8.74009","0.00009","6.21421","0.00009","90","","90","","90","","336.168","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba0.56 Ce0.886 O3 Pr0.44 -","- Ba0.56 Ce0.886 O3 Pr0.44 -","- Ba2.24 Ce3.544 O12 Pr1.76 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","1.24014","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106646","6.18949","0.00007","8.74009","0.00009","6.21421","0.00009","90","","90","","90","","336.168","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba0.56 Ce0.886 O3 Pr0.44 -","- Ba0.56 Ce0.886 O3 Pr0.44 -","- Ba2.24 Ce3.544 O12 Pr1.76 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","2.07941","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106647","6.18949","0.00007","8.74009","0.00009","6.21421","0.00009","90","","90","","90","","336.168","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba Ce0.2 O3 Pr0.8 -","- Ba Ce0.2 O3 Pr0.8 -","- Ba4 Ce0.8 O12 Pr3.2 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","1.24014","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106648","6.18949","0.00007","8.74009","0.00009","6.21421","0.00009","90","","90","","90","","336.168","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba Ce0.2 O3 Pr0.8 -","- Ba Ce0.2 O3 Pr0.8 -","- Ba4 Ce0.8 O12 Pr3.2 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","2.07941","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106649","6.18949","0.00007","8.74009","0.00009","6.21421","0.00009","90","","90","","90","","336.168","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba0.99 Ce0.2 O3 Pr0.79 -","- Ba0.985 Ce0.197 O3 Pr0.788 -","- Ba3.94 Ce0.788 O12 Pr3.152 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","1.24014","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106650","6.18949","0.00007","8.74009","0.00009","6.21421","0.00009","90","","90","","90","","336.168","0.007","298","1","298","1","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Ba0.99 Ce0.2 O3 Pr0.79 -","- Ba0.985 Ce0.197 O3 Pr0.788 -","- Ba3.94 Ce0.788 O12 Pr3.152 -","4","0.5","ZB5046","Basbus, Juan F.; Caneiro, Alberto; Suescun, Leopoldo; Lamas, Diego G.; Mogni, Liliana V.","Anomalous X-ray diffraction study of Pr-substituted BaCeO~3{-~δ}","Acta Crystallographica Section B","2015","71","4","455","462","10.1107/S2052520615010203","powder diffraction","","2.07941","synchrotron","","","","","","","","","","","","","","","","","has coordinates","152531","2020-10-21","18:00:00",""
"2106651","12.8666","0.0001","13.6966","0.0001","16.2049","0.0001","90","","100.686","0.001","90","","2806.24","0.04","112","4","112","4","","","","","","","","4","P 1 21 1","P 2yb","4","","2-(Diethylamino)-N-(2,6-dimethylphenyl)-acetamide","","- C14 H22 N2 O -","- C14 H22 N2 O -","- C112 H176 N16 O8 -","8","4","DQ5012","Gryl, Marlena","Charge density and optical properties of multicomponent crystals containing active pharmaceutical ingredients or their analogues","Acta Crystallographica Section B","2015","71","4","392","405","10.1107/S2052520615013505","","","0.71073","MoKα","","0.068","0.0458","","","0.1114","0.1186","","","","","","1.059","","","","has coordinates","152532","2020-10-21","18:00:00",""
"2106776","8.4551","0.0007","10.012","0.001","17.073","0.002","90","","101.643","0.009","90","","1415.5","0.3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","dicesium copper tetraaluminate","","- Al12 Cs6 Cu3 O24 -","- Al4 Cs2 Cu O8 -","- Al24 Cs12 Cu6 O48 -","6","1.5","RA5007","Shvanskaya, Larisa; Yakubovich, Olga; Massa, Werner; Vasiliev, Alexander","Two-dimensional zeolite-like network in the new caesium copper aluminate Cs~2~CuAl~4~O~8~","Acta Crystallographica Section B","2015","71","5","","","10.1107/S2052520615014699","","","0.71073","MoKα","","0.0296","0.0271","","","0.0571","0.0581","","","","","","1.231","","","","has coordinates,has Fobs","158231","2020-10-21","18:00:00",""
"2106777","21.658","0.004","5.6648","0.0009","15.092","0.003","90","","119.433","0.011","90","","1612.6","0.5","293","2","293","2","","","","","","","","3","C 1 2 1","C 2y","5","","Bi-sulfate","","- Bi14 O36 S5 -","- Bi14 O34 S5 -","- Bi28 O68 S10 -","2","0.5","DK5037","Pinto, Daniela; Garavelli, Anna; Bindi, Luca","Fluorite-related one-dimensional units in natural bismuth oxysulfates: the crystal structures of Bi~14~O~16~(SO~4~)~5~ and Bi~30~O~33~(SO~4~)~9~(AsO~4~)~2~","Acta Crystallographica Section B","2015","71","5","","","10.1107/S205252061501358X","","","0.71073","MoKα","","0.1557","0.1241","","","0.311","0.3419","","","","","","1.187","","","","has coordinates,has Fobs","201369","2020-10-21","18:00:00",""
"2106778","5.67","0.003","13.9408","0.0009","22.7908","0.0018","80.903","0.005","82.854","0.014","78.27","0.02","1733.7","0.9","293","2","293","2","","","","","","","","4","P 1","P 1","1","","","","- As2 Bi30 O77 S9 -","- As0.42 Bi7.5 O15.3 S2.33 -","- As1.68 Bi30 O61.2 S9.32 -","4","4","","Pinto, Daniela; Garavelli, Anna; Bindi, Luca","Fluorite-related one-dimensional units in natural bismuth oxysulfates: the crystal structures of Bi~14~O~16~(SO~4~)~5~ and Bi~30~O~33~(SO~4~)~9~(AsO~4~)~2~","Acta Crystallographica Section B","2015","71","5","","","10.1107/S205252061501358X","","","0.71073","MoKα","","0.239","0.1189","","","0.2719","0.3741","","","","","","0.967","","","","has coordinates,has Fobs","201369","2020-10-21","18:00:00",""
"2106805","12.56","0.007","7.667","0.005","14.624","0.009","90","","109.259","0.016","90","","1329.4","1.4","173","2","173","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","3-furylfulgide with isopropylidene-1E","","- C15 H16 O4 -","- C15 H16 O4 -","- C60 H64 O16 -","4","1","","Hettiarachchi, Champika V.; Weerasekara, Roshan K.; Uekusa, Hidehiro","Crystalline state photochromism of 3-furylfulgides: impact of size and bond flexibility of the non-aromatic alkylidene group","Acta Crystallographica Section B","2015","71","5","535","542","10.1107/S2052520615015267","","","0.71075","MoKα","","0.0637","0.0478","","","0.1278","0.1412","","","","","","1.084","","","","has coordinates,has Fobs","159532","2020-10-21","18:00:00",""
"2106806","12.6826","0.0009","7.9499","0.0006","14.9392","0.0011","90","","107.531","0.002","90","","1436.29","0.18","173","2","173","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","3-furylfulgide with-2-butylidene-2E","","- C16 H18 O4 -","- C16 H18 O4 -","- C64 H72 O16 -","4","1","","Hettiarachchi, Champika V.; Weerasekara, Roshan K.; Uekusa, Hidehiro","Crystalline state photochromism of 3-furylfulgides: impact of size and bond flexibility of the non-aromatic alkylidene group","Acta Crystallographica Section B","2015","71","5","535","542","10.1107/S2052520615015267","","","0.71075","MoKα","","0.1104","0.0606","","","0.1683","0.2066","","","","","","1.008","","","","has coordinates,has disorder,has Fobs","159532","2020-10-21","18:00:00",""
"2106807","12.3175","0.0007","8.1863","0.0004","15.1293","0.0008","90","","106.327","0.001","90","","1464.04","0.13","173","2","173","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","3-furylfulgide with cyclopentylidene-3E","","- C17 H18 O4 -","- C17 H18 O4 -","- C68 H72 O16 -","4","1","","Hettiarachchi, Champika V.; Weerasekara, Roshan K.; Uekusa, Hidehiro","Crystalline state photochromism of 3-furylfulgides: impact of size and bond flexibility of the non-aromatic alkylidene group","Acta Crystallographica Section B","2015","71","5","535","542","10.1107/S2052520615015267","","","0.71075","MoKα","","0.053","0.0452","","","0.1211","0.1269","","","","","","1.084","","","","has coordinates,has Fobs","159532","2020-10-21","18:00:00",""
"2106808","9.6047","0.0007","14.4631","0.001","11.3814","0.0008","90","","91.355","0.002","90","","1580.59","0.19","173","2","173","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","3-furylfulgide with cyclohexylidene-4E","","- C18 H20 O4 -","- C18 H20 O4 -","- C72 H80 O16 -","4","1","","Hettiarachchi, Champika V.; Weerasekara, Roshan K.; Uekusa, Hidehiro","Crystalline state photochromism of 3-furylfulgides: impact of size and bond flexibility of the non-aromatic alkylidene group","Acta Crystallographica Section B","2015","71","5","535","542","10.1107/S2052520615015267","","","0.71075","MoKα","","0.0966","0.0419","","","0.1042","0.1298","","","","","","1.041","","","","has coordinates,has Fobs","159532","2020-10-21","18:00:00",""
"2107266","8.152889","0.000013","8.152889","0.000013","8.152889","0.000013","90","","90","","90","","541.919","0.0015","293","","293","","","","","","","","","3","P 21 3","P 2ac 2ab 3","198","","","","- Li0.5 Mn2 O4 -","- Li0.5 Mn2 O4 -","- Li4 Mn16 O32 -","8","0.666667","KC5017","Bianchini, Matteo; Fauth, François; Suard, Emmanuelle; Leriche, Jean-Bernard; Masquelier, Christian; Croguennec, Laurence","Spinel materials for Li-ion batteries: new insights obtained by <i>operando</i> neutron and synchrotron X-ray diffraction","Acta Crystallographica Section B","2015","71","6","","","10.1107/S2052520615017199","powder diffraction","","0.9534","","","","","","","","","","8.0573","6.84","","","","","","","has coordinates,has Fobs","170284","2020-10-21","18:00:00",""
"2107267","8.5992","0.0003","8.9125","0.0003","15.8039","0.0006","90","","95.502","0.003","90","","1205.64","0.07","150","2","150","2","","","","","","","","6","P 1 21 1","P 2yb","4","4-chlorobenzylammonium lead iodide","","","- C5.6 H7.2 Cl0.8 I1.6 N0.8 Pb0.4 -","- C5.6 H7.2 Cl0.8 I1.6 N0.8 Pb0.4 -","- C28 H36 Cl4 I8 N4 Pb2 -","5","2.5","PS5046","Weber, Oliver J.; Marshall, Kayleigh L.; Dyson, Lewis M.; Weller, Mark T.","Structural diversity in hybrid organic‒inorganic lead iodide materials","Acta Crystallographica Section B","2015","71","6","668","678","10.1107/S2052520615019885","","","0.71073","MoKα","","0.0361","0.0307","","","0.0511","0.0538","","","","","","0.872","","","","has coordinates,has Fobs","170697","2020-10-21","18:00:00",""
"2107268","7.7839","0.0003","14.1821","0.0005","15.3644","0.0007","90","","90.434","0.004","90","","1696.06","0.12","150","2","150","2","","","","","","","","5","I 1 2/a 1","-I 2ya","15","4,4'-bipyridyl lead iodide","","","- C10 H10 I4 N2 Pb -","- C10 H10 I4 N2 Pb -","- C40 H40 I16 N8 Pb4 -","4","0.5","","Weber, Oliver J.; Marshall, Kayleigh L.; Dyson, Lewis M.; Weller, Mark T.","Structural diversity in hybrid organic‒inorganic lead iodide materials","Acta Crystallographica Section B","2015","71","6","668","678","10.1107/S2052520615019885","","","0.71073","MoKα","","0.0342","0.0284","","","0.0513","0.0542","","","","","","0.974","","","","has coordinates,has Fobs","170697","2020-10-21","18:00:00",""
"2107269","8.0519","0.0001","23.4398","0.0003","32.8901","0.0005","90","","90","","90","","6207.51","0.15","150","2","150","2","","","","","","","","7","P b c a","-P 2ac 2ab","61","1,2-bis(4-pyridyl)ethane lead iodide","","","- C7.47 H11.73 I3.2 N1.07 O1.07 Pb1.07 S1.07 -","- C7.46667 H11.7333 I3.2 N1.06667 O1.06667 Pb1.06667 S1.06667 -","- C112 H176 I48 N16 O16 Pb16 S16 -","15","1.875","","Weber, Oliver J.; Marshall, Kayleigh L.; Dyson, Lewis M.; Weller, Mark T.","Structural diversity in hybrid organic‒inorganic lead iodide materials","Acta Crystallographica Section B","2015","71","6","668","678","10.1107/S2052520615019885","","","0.71073","MoKα","","0.0454","0.0332","","","0.0602","0.0658","","","","","","1.051","","","","has coordinates,has Fobs","170697","2020-10-21","18:00:00",""
"2107270","11.8465","0.0004","17.6887","0.0006","8.1762","0.0003","90","","98.798","0.003","90","","1693.16","0.1","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","1,2-Bis(4-pyridyl)ethane lead iodide","","","- C18 H26 I6 N4 O2 Pb2 -","- C18 H26 I6 N4 O2 Pb2 -","- C36 H52 I12 N8 O4 Pb4 -","2","0.5","","Weber, Oliver J.; Marshall, Kayleigh L.; Dyson, Lewis M.; Weller, Mark T.","Structural diversity in hybrid organic‒inorganic lead iodide materials","Acta Crystallographica Section B","2015","71","6","668","678","10.1107/S2052520615019885","","","0.71073","MoKα","","0.0604","0.0437","","","0.0855","0.0934","","","","","","1.016","","","","has coordinates,has Fobs","199861","2020-10-21","18:00:00",""
"2107271","15.0068","0.0015","16.9568","0.0015","8.1667","0.0005","90","","95.491","0.009","90","","2068.6","0.3","150","2","150","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","1,2-di(4-pyridyl)ethylene lead iodide","","","- C10 H18 I3 N O2 Pb S2 -","- C10 H18 I3 N O2 Pb S2 -","- C40 H72 I12 N4 O8 Pb4 S8 -","4","1","","Weber, Oliver J.; Marshall, Kayleigh L.; Dyson, Lewis M.; Weller, Mark T.","Structural diversity in hybrid organic‒inorganic lead iodide materials","Acta Crystallographica Section B","2015","71","6","668","678","10.1107/S2052520615019885","","","0.71073","MoKα","","0.1531","0.0891","","","0.163","0.1973","","","","","","1.073","","","","has coordinates,has Fobs","170697","2020-10-21","18:00:00",""
"2107272","15.5643","0.0006","15.5643","0.0006","8.0123","0.0005","90","","90","","120","","1680.92","0.14","150","2","150","2","","","","","","","","5","P 63/m","-P 6c","176","imidazolium lead iodide","","","- C3 H5 I3 N2 Pb -","- C3 H5 I3 N2 Pb -","- C18 H30 I18 N12 Pb6 -","6","0.5","","Weber, Oliver J.; Marshall, Kayleigh L.; Dyson, Lewis M.; Weller, Mark T.","Structural diversity in hybrid organic‒inorganic lead iodide materials","Acta Crystallographica Section B","2015","71","6","668","678","10.1107/S2052520615019885","","","0.71073","MoKα","","0.1182","0.0956","","","0.2107","0.2254","","","","","","1.121","","","","has coordinates,has Fobs","170697","2020-10-21","18:00:00",""
"2107273","9.8058","0.0003","9.2603","0.0003","12.4081","0.0004","90","","93.553","0.003","90","","1124.55","0.06","150","2","150","2","","","","","","","","5","P 1 2/n 1","-P 2yac","13","piperazinium lead iodide","","","- C3.2 H9.6 I2.4 N1.6 Pb0.4 -","- C3.2 H9.6 I2.4 N1.6 Pb0.4 -","- C16 H48 I12 N8 Pb2 -","5","1.25","","Weber, Oliver J.; Marshall, Kayleigh L.; Dyson, Lewis M.; Weller, Mark T.","Structural diversity in hybrid organic‒inorganic lead iodide materials","Acta Crystallographica Section B","2015","71","6","668","678","10.1107/S2052520615019885","","","0.71073","MoKα","","0.0334","0.0271","","","0.0468","0.0486","","","","","","1.043","","","","has coordinates,has Fobs","170697","2020-10-21","18:00:00",""
"2107274","16.633","","16.633","","16.633","","90","","90","","90","","4601.63","","293","","293","","","","","","","","","3","F -4 3 m","F -4 2 3","216","","","","- Bi23 O46.5 W4 -","- Bi23 O46.5 W4 -","- Bi92 O186 W16 -","4","0.0416667","XW5002","Wind, Julia; Auckett, Josie E.; Withers, Ray L.; Piltz, Ross O.; Maljuk, Andrey; Ling, Chris D.","Type II Bi~1{-~<i>x</i>}W<i>~x~</i>O~1.5+1.5<i>x~</i>: a (3+3)-dimensional commensurate modulation that stabilizes the fast-ion conducting delta phase of bismuth oxide","Acta Crystallographica Section B","2015","71","6","679","687","10.1107/S2052520615018351","","","1","Neutron","","0.249","0.249","","","0.2732","0.2732","","","","","","11.69","","","","has coordinates,has Fobs","170698","2020-10-21","18:00:00",""
"2107275","23.9426","0.0004","10.4477","0.0002","14.9833","0.0002","90","","106.145","0.002","90","","3600.18","0.11","170","2","170","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C24 H16 N4 -","- C24 H16 N4 -","- C192 H128 N32 -","8","2","EB5043","Granifo, Juan; Westermeyer, Marleen; Riquelme, Maricel; Gaviño, Rubén; Suárez, Sebastián; Halac, Emilia B.; Baggio, Ricardo","A temperature-induced order‒disorder phase transition in a 4-substituted 4,2':6',4''-terpyridine","Acta Crystallographica Section B","2015","71","6","805","813","10.1107/S205252061501937X","","","0.71073","MoKα","","0.0687","0.0444","","","0.1135","0.1267","","","","","","1.088","","","","has coordinates,has Fobs","170699","2020-10-21","18:00:00",""
"2107276","24.0305","0.0005","10.4656","0.0002","15.0315","0.0004","90","","106.303","0.002","90","","3628.32","0.15","220","2","220","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C24 H16 N4 -","- C24 H16 N4 -","- C192 H128 N32 -","8","2","EB5043","Granifo, Juan; Westermeyer, Marleen; Riquelme, Maricel; Gaviño, Rubén; Suárez, Sebastián; Halac, Emilia B.; Baggio, Ricardo","A temperature-induced order‒disorder phase transition in a 4-substituted 4,2':6',4''-terpyridine","Acta Crystallographica Section B","2015","71","6","805","813","10.1107/S205252061501937X","","","0.71073","MoKα","","0.084","0.0488","","","0.116","0.135","","","","","","1.015","","","","has coordinates,has Fobs","170699","2020-10-21","18:00:00",""
"2107277","24.2412","0.0012","10.4907","0.0004","15.0278","0.0009","90","","106.656","0.005","90","","3661.3","0.3","274","2","274","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C24 H16 N4 -","- C24 H16 N4 -","- C192 H128 N32 -","8","2","EB5043","Granifo, Juan; Westermeyer, Marleen; Riquelme, Maricel; Gaviño, Rubén; Suárez, Sebastián; Halac, Emilia B.; Baggio, Ricardo","A temperature-induced order‒disorder phase transition in a 4-substituted 4,2':6',4''-terpyridine","Acta Crystallographica Section B","2015","71","6","805","813","10.1107/S205252061501937X","","","0.71073","MoKα","","0.1173","0.062","","","0.1444","0.1756","","","","","","1.103","","","","has coordinates,has Fobs","170699","2020-10-21","18:00:00",""
"2107278","12.2957","0.0002","10.5239","0.0002","14.925","0.0003","90","","107.508","0.002","90","","1841.81","0.06","277","2","277","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C24 H16 N4 -","- C24 H16 N4 -","- C96 H64 N16 -","4","1","EB5043","Granifo, Juan; Westermeyer, Marleen; Riquelme, Maricel; Gaviño, Rubén; Suárez, Sebastián; Halac, Emilia B.; Baggio, Ricardo","A temperature-induced order‒disorder phase transition in a 4-substituted 4,2':6',4''-terpyridine","Acta Crystallographica Section B","2015","71","6","805","813","10.1107/S205252061501937X","","","0.71073","MoKα","","0.0703","0.0455","","","0.1054","0.118","","","","","","1.02","","","","has coordinates,has disorder,has Fobs","170699","2020-10-21","18:00:00",""
"2107279","12.3277","0.0003","10.5211","0.0002","14.9441","0.0004","90","","107.638","0.002","90","","1847.15","0.08","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C24 H16 N4 -","- C24 H16 N4 -","- C96 H64 N16 -","4","1","EB5043","Granifo, Juan; Westermeyer, Marleen; Riquelme, Maricel; Gaviño, Rubén; Suárez, Sebastián; Halac, Emilia B.; Baggio, Ricardo","A temperature-induced order‒disorder phase transition in a 4-substituted 4,2':6',4''-terpyridine","Acta Crystallographica Section B","2015","71","6","805","813","10.1107/S205252061501937X","","","0.71073","MoKα","","0.0685","0.0475","","","0.12","0.1344","","","","","","1.043","","","","has coordinates,has disorder,has Fobs","170699","2020-10-21","18:00:00",""
"2107280","6.0104","0.0017","6.0104","0.0017","8.162","0.004","90","","90","","120","","255.35","0.16","295","","295","","","","","","","","","3","R 3 m :H","R 3 -2""","160","Potasium bromate","","","- Br K O3 -","- Br1.00002 K1.00002 O3 -","- Br3.00006 K3.00006 O9 -","3","0.166667","EB5041","Santamaría-Pérez, David; Chulia-Jordan, Raquel; Rodríguez-Hernández, Placida; Muñoz, Alfonso","Crystal behavior of potassium bromate under compression","Acta Crystallographica Section B","2015","71","6","798","804","10.1107/S2052520615018156","powder diffraction","","","MoKα","","","","","","","","","11.6302","","","","","","","","has coordinates","170700","2020-10-21","18:00:00",""
"2107281","10.7965","0.0004","12.2449","0.0003","13.7452","0.0005","104.778","0.003","91.462","0.003","108.35","0.003","1656.57","0.1","10","5","10","5","","","","","","","","9","P -1","-P 1","2","","","","- C30 H54 B Br F4 N2 O2 P2 Ru -","- C30 H54 B Br F4 N2 O2 P2 Ru -","- C60 H108 B2 Br2 F8 N4 O4 P4 Ru2 -","2","1","EB5042","Casaretto, Nicolas; Pillet, Sébastien; Bendeif, El-Eulmi; Schaniel, Dominik; Gallien, Anna K. E.; Klüfers, Peter; Woike, Theo","Photocrystallography and IR spectroscopy of light-induced linkage NO isomers in [RuBr(NO)~2~(PCyp~3~)~2~]BF~4~","Acta Crystallographica Section B","2015","71","6","788","797","10.1107/S2052520615018132","","","0.71073","MoKα","","0.0527","0.0408","","","0.0991","0.1084","","","","","","1.044","","","","has coordinates,has Fobs","170701","2020-10-21","18:00:00",""
"2107282","10.7862","0.0004","12.2712","0.0005","13.7402","0.0005","104.562","0.003","91.987","0.003","108.301","0.003","1658.37","0.12","10","5","10","5","","","","","","","","9","P -1","-P 1","2","","","","- C30 H54 B Br F4 N2 O2 P2 Ru -","- C30 H54 B Br F4 N2 O2 P2 Ru -","- C60 H108 B2 Br2 F8 N4 O4 P4 Ru2 -","2","1","","Casaretto, Nicolas; Pillet, Sébastien; Bendeif, El-Eulmi; Schaniel, Dominik; Gallien, Anna K. E.; Klüfers, Peter; Woike, Theo","Photocrystallography and IR spectroscopy of light-induced linkage NO isomers in [RuBr(NO)~2~(PCyp~3~)~2~]BF~4~","Acta Crystallographica Section B","2015","71","6","788","797","10.1107/S2052520615018132","","","0.71073","MoKα","","0.0552","0.0433","","","0.1029","0.1108","","","","","","1.049","","","","has coordinates,has disorder,has Fobs","170701","2020-10-21","18:00:00",""
"2107283","5.5235","0.0003","5.5235","0.0003","4.3634","0.0003","90","","90","","90","","133.123","0.014","295","","295","","","","","","","","","2","I 41/a m d :2","-I 4bd 2","141","","","","- Mn2 Si3.5 -","- Mn2.004 Si5.856 -","- Mn4.008 Si11.712 -","2","0.0625","KC5025","Akselrud, L.; Cardoso Gil, R.; Wagner-Reetz, M.; Grin, Yu.","Disorder in the composite crystal structure of the manganese `disilicide' MnSi~1.73~ from powder X-ray diffraction data","Acta Crystallographica Section B","2015","71","6","707","712","10.1107/S2052520615019757","powder diffraction","x-ray","1.54061","CuKα~1~","","","","","","","","","","1.02","","","","","","","has coordinates","170702","2020-10-21","18:00:00",""
"2107284","8.6439","0.00003","8.6439","0.00003","12.50773","0.00008","90","","90","","90","","934.54","0.008","17","","17","","","","","","","","","4","P 42/n m c :1","P 4n 2n -1n","137","","","","- Li10.35 P1.65 S12 Si1.35 -","- Li10.354 P1.65 S12 Si1.35 -","- Li20.708 P3.3 S24 Si2.7 -","2","0.125","","Hori, Satoshi; Taminato, Sou; Suzuki, Kota; Hirayama, Masaaki; Kato, Yuki; Kanno, Ryoji","Structure‒property relationships in lithium superionic conductors having a Li~10~GeP~2~S~12~-type structure","Acta Crystallographica Section B","2015","71","6","727","736","10.1107/S2052520615022283","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates,has Fobs","171838","2020-10-21","18:00:00",""
"2107285","8.68385","0.00005","8.68385","0.00005","12.55589","0.0001","90","","90","","90","","946.83","0.011","300","","300","","","","","","","","","4","P 42/n m c :1","P 4n 2n -1n","137","","","","- Li10.35 P1.65 S12 Si1.35 -","- Li10.354 P1.65 S12 Si1.35 -","- Li20.708 P3.3 S24 Si2.7 -","2","0.125","","Hori, Satoshi; Taminato, Sou; Suzuki, Kota; Hirayama, Masaaki; Kato, Yuki; Kanno, Ryoji","Structure‒property relationships in lithium superionic conductors having a Li~10~GeP~2~S~12~-type structure","Acta Crystallographica Section B","2015","71","6","727","736","10.1107/S2052520615022283","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates,has Fobs","171838","2020-10-21","18:00:00",""
"2107286","8.76517","0.00005","8.76517","0.00005","12.67003","0.00012","90","","90","","90","","973.416","0.012","800","","800","","","","","","","","","4","P 42/n m c :1","P 4n 2n -1n","137","","","","- Li10.35 P1.65 S12 Si1.35 -","- Li10.348 P1.65 S12 Si1.35 -","- Li20.696 P3.3 S24 Si2.7 -","2","0.125","","Hori, Satoshi; Taminato, Sou; Suzuki, Kota; Hirayama, Masaaki; Kato, Yuki; Kanno, Ryoji","Structure‒property relationships in lithium superionic conductors having a Li~10~GeP~2~S~12~-type structure","Acta Crystallographica Section B","2015","71","6","727","736","10.1107/S2052520615022283","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates,has Fobs","171838","2020-10-21","18:00:00",""
"2107287","8.70054","0.00003","8.70054","0.00003","12.6861","0.00008","90","","90","","90","","960.33","0.008","12","","12","","","","","","","","","4","P 42/n m c :1","P 4n 2n -1n","137","","","","- Li9.81 P2.19 S12 Sn0.81 -","- Li9.806 P2.19 S12 Sn0.81 -","- Li19.612 P4.38 S24 Sn1.62 -","2","0.125","","Hori, Satoshi; Taminato, Sou; Suzuki, Kota; Hirayama, Masaaki; Kato, Yuki; Kanno, Ryoji","Structure‒property relationships in lithium superionic conductors having a Li~10~GeP~2~S~12~-type structure","Acta Crystallographica Section B","2015","71","6","727","736","10.1107/S2052520615022283","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates,has Fobs","171838","2020-10-21","18:00:00",""
"2107288","8.73764","0.00003","8.73764","0.00003","12.7166","0.00007","90","","90","","90","","970.866","0.007","300","","300","","","","","","","","","4","P 42/n m c :1","P 4n 2n -1n","137","","","","- Li9.81 P2.19 S12 Sn0.81 -","- Li9.808 P2.19 S12 Sn0.81 -","- Li19.616 P4.38 S24 Sn1.62 -","2","0.125","","Hori, Satoshi; Taminato, Sou; Suzuki, Kota; Hirayama, Masaaki; Kato, Yuki; Kanno, Ryoji","Structure‒property relationships in lithium superionic conductors having a Li~10~GeP~2~S~12~-type structure","Acta Crystallographica Section B","2015","71","6","727","736","10.1107/S2052520615022283","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates,has Fobs","171838","2020-10-21","18:00:00",""
"2107289","8.81049","0.00003","8.81049","0.00003","12.79398","0.00007","90","","90","","90","","993.129","0.007","800","","800","","","","","","","","","4","P 42/n m c :1","P 4n 2n -1n","137","","","","- Li9.81 P2.19 S12 Sn0.81 -","- Li9.804 P2.19 S12 Sn0.81 -","- Li19.608 P4.38 S24 Sn1.62 -","2","0.125","","Hori, Satoshi; Taminato, Sou; Suzuki, Kota; Hirayama, Masaaki; Kato, Yuki; Kanno, Ryoji","Structure‒property relationships in lithium superionic conductors having a Li~10~GeP~2~S~12~-type structure","Acta Crystallographica Section B","2015","71","6","727","736","10.1107/S2052520615022283","powder diffraction","neutron","","neutron","","","","","","","","","","","","","","","","","has coordinates,has Fobs","171838","2020-10-21","18:00:00",""
"2107290","2.9977","0.0002","2.9977","0.0002","3.056","0.0003","90","","90","","120","","23.783","0.003","295","","295","","","","","","","","","2","P 6/m m m","-P 6 2","191","","","","- B2 V -","- B2 V -","- B2 V -","1","0.0416667","PI5025","Terlan, Bürgehan; Akselrud, Lev; Baranov, Alexey I.; Borrmann, Horst; Grin, Yuri","On the transferability of electron density in binary vanadium borides VB, V~3~B~4~ and VB~2~","Acta Crystallographica Section B","2015","71","6","777","787","10.1107/S2052520615018363","","","0.560871","AgKα","","0.0058","0.0058","","","0.0063","0.0063","","","","","","1.02","","","","has coordinates,has Fobs","211332","2020-10-21","18:00:00",""
"2107291","3.0616","0.0002","8.0495","0.0003","2.9733","0.0002","90","","90","","90","","73.275","0.007","295","","295","","","","","","","","","2","C m c m","-C 2c 2","63","","","","- B V -","- B V -","- B4 V4 -","4","0.25","PI5025","Terlan, Bürgehan; Akselrud, Lev; Baranov, Alexey I.; Borrmann, Horst; Grin, Yuri","On the transferability of electron density in binary vanadium borides VB, V~3~B~4~ and VB~2~","Acta Crystallographica Section B","2015","71","6","777","787","10.1107/S2052520615018363","","","0.560871","AgKα","","0.0093","0.0093","","","0.0094","0.0094","","","","","","1.01","","","","has coordinates,has Fobs","211332","2020-10-21","18:00:00",""
"2107292","2.9821","0.0002","3.0601","0.0002","13.2251","0.0005","90","","90","","90","","120.686","0.012","295","","295","","","","","","","","","2","I m m m","-I 2 2","71","","","","- B4 V3 -","- B4 V3 -","- B8 V6 -","2","0.125","PI5025","Terlan, Bürgehan; Akselrud, Lev; Baranov, Alexey I.; Borrmann, Horst; Grin, Yuri","On the transferability of electron density in binary vanadium borides VB, V~3~B~4~ and VB~2~","Acta Crystallographica Section B","2015","71","6","777","787","10.1107/S2052520615018363","","","0.560871","AgKα","","0.0186","0.0186","","","0.0133","0.0133","","","","","","1.03","","","","has coordinates,has Fobs","211332","2020-10-21","18:00:00",""
"2107293","13.6028","0.0014","12.3072","0.0013","7.8426","0.0008","90","","90","","90","","1312.9","0.2","293","2","293","2","","","","","","","","3","P n n a","-P 2a 2bc","52","","","","- Cs F7 Y2 -","- Cs F7 Y2 -","- Cs8 F56 Y16 -","8","1","BP5082","McMillen, Colin D.; Comer, Sara; Fulle, Kyle; Sanjeewa, Liurukara D.; Kolis, Joseph W.","Crystal chemistry of hydrothermally grown ternary alkali rare earth fluorides","Acta Crystallographica Section B","2015","71","6","768","776","10.1107/S2052520615017916","","","0.71073","MoKα","","0.0442","0.0347","","","0.0734","0.078","","","","","","1.137","","","","has coordinates,has Fobs","211332","2020-10-21","18:00:00",""
"2107294","13.9359","0.0016","12.2412","0.0013","7.9329","0.0008","90","","90","","90","","1353.3","0.3","293","2","293","2","","","","","","","","3","P n n a","-P 2a 2bc","52","","","","- F7 Rb Sm2 -","- F7 Rb Sm2 -","- F56 Rb8 Sm16 -","8","1","","McMillen, Colin D.; Comer, Sara; Fulle, Kyle; Sanjeewa, Liurukara D.; Kolis, Joseph W.","Crystal chemistry of hydrothermally grown ternary alkali rare earth fluorides","Acta Crystallographica Section B","2015","71","6","768","776","10.1107/S2052520615017916","","","0.71073","MoKα","","0.0499","0.0426","","","0.0983","0.1025","","","","","","1.115","","","","has coordinates,has Fobs","211332","2020-10-21","18:00:00",""
"2107295","13.828","0.003","12.415","0.003","7.9681","0.0016","90","","90","","90","","1367.9","0.5","293","2","293","2","","","","","","","","3","P n n a","-P 2a 2bc","52","","","","- Cs F7 Gd2 -","- Cs F7 Gd2 -","- Cs8 F56 Gd16 -","8","1","","McMillen, Colin D.; Comer, Sara; Fulle, Kyle; Sanjeewa, Liurukara D.; Kolis, Joseph W.","Crystal chemistry of hydrothermally grown ternary alkali rare earth fluorides","Acta Crystallographica Section B","2015","71","6","768","776","10.1107/S2052520615017916","","","0.71073","MoKα","","0.054","0.0528","","","0.113","0.1135","","","","","","1.101","","","","has coordinates,has Fobs","211332","2020-10-21","18:00:00",""
"2107296","11.5439","0.0013","11.5439","0.0013","11.5439","0.0013","90","","90","","90","","1538.4","0.3","293","2","293","2","","","","","","","","3","F m -3 m","-F 4 2 3","225","","","","- F10 K Y3 -","- F10 K Y3 -","- F80 K8 Y24 -","8","0.0416667","","McMillen, Colin D.; Comer, Sara; Fulle, Kyle; Sanjeewa, Liurukara D.; Kolis, Joseph W.","Crystal chemistry of hydrothermally grown ternary alkali rare earth fluorides","Acta Crystallographica Section B","2015","71","6","768","776","10.1107/S2052520615017916","","","0.71073","MoKα","","0.0251","0.0251","","","0.0553","0.0553","","","","","","1.189","","","","has coordinates,has Fobs","211332","2020-10-21","18:00:00",""
"2107297","8.1976","0.0012","8.1976","0.0012","13.384","0.003","90","","90","","120","","778.9","0.2","293","2","293","2","","","","","","","","3","P 63 m c","P 6c -2c","186","","","","- F10 Rb Y3 -","- F10 Rb Y3 -","- F40 Rb4 Y12 -","4","0.333333","","McMillen, Colin D.; Comer, Sara; Fulle, Kyle; Sanjeewa, Liurukara D.; Kolis, Joseph W.","Crystal chemistry of hydrothermally grown ternary alkali rare earth fluorides","Acta Crystallographica Section B","2015","71","6","768","776","10.1107/S2052520615017916","","","0.71073","MoKα","","0.0324","0.0303","","","0.0845","0.0857","","","","","","1.16","","","","has coordinates,has Fobs","211332","2020-10-21","18:00:00",""
"2107298","11.8576","0.0014","11.8576","0.0014","11.8576","0.0014","90","","90","","90","","1667.2","0.3","293","2","293","2","","","","","","","","3","F m -3 m","-F 4 2 3","225","","","","- F10 Rb Sm3 -","- F10 Rb Sm3 -","- F80 Rb8 Sm24 -","8","0.0416667","","McMillen, Colin D.; Comer, Sara; Fulle, Kyle; Sanjeewa, Liurukara D.; Kolis, Joseph W.","Crystal chemistry of hydrothermally grown ternary alkali rare earth fluorides","Acta Crystallographica Section B","2015","71","6","768","776","10.1107/S2052520615017916","","","0.71073","MoKα","","0.0303","0.0303","","","0.1052","0.1052","","","","","","1.176","","","","has coordinates,has Fobs","211332","2020-10-21","18:00:00",""
"2107299","8.354","0.0012","8.354","0.0012","13.649","0.003","90","","90","","120","","824.9","0.2","293","2","293","2","","","","","","","","3","P 63 m c","P 6c -2c","186","","","","- F10 Gd3 Rb -","- F10 Gd3 Rb -","- F40 Gd12 Rb4 -","4","0.333333","","McMillen, Colin D.; Comer, Sara; Fulle, Kyle; Sanjeewa, Liurukara D.; Kolis, Joseph W.","Crystal chemistry of hydrothermally grown ternary alkali rare earth fluorides","Acta Crystallographica Section B","2015","71","6","768","776","10.1107/S2052520615017916","","","0.71073","MoKα","","0.0348","0.0346","","","0.0833","0.0834","","","","","","1.184","","","","has coordinates,has Fobs","211332","2020-10-21","18:00:00",""
"2107300","8.042","0.0011","8.042","0.0011","13.154","0.003","90","","90","","120","","736.7","0.2","293","2","293","2","","","","","","","","3","P 63 m c","P 6c -2c","186","","","","- F10 K Lu3 -","- F10 K Lu3 -","- F40 K4 Lu12 -","4","0.333333","","McMillen, Colin D.; Comer, Sara; Fulle, Kyle; Sanjeewa, Liurukara D.; Kolis, Joseph W.","Crystal chemistry of hydrothermally grown ternary alkali rare earth fluorides","Acta Crystallographica Section B","2015","71","6","768","776","10.1107/S2052520615017916","","","0.71073","MoKα","","0.0288","0.0285","","","0.0758","0.0759","","","","","","1.187","","","","has coordinates,has Fobs","211332","2020-10-21","18:00:00",""
"2107479","5.077","0.0004","5.077","0.0004","13.9621","0.0014","90","","90","","120","","311.67","0.05","298","2","298","1","","","","","","","","3","R -3 :H","-R 3","148","","","","- Cr Fe O3 -","- Cr Fe O3 -","- Cr6 Fe6 O18 -","6","0.333333","BP5080","Pérez-Cruz, María Ana; Elizalde-González, María de la Paz; Escudero, Roberto; Bernès, Sylvain; Silva-González, Rutilo; Reyes-Ortega, Yasmi","At last! The single-crystal X-ray structure of a naturally occurring sample of the ilmenite-type oxide FeCrO~3~","Acta Crystallographica Section B","2015","71","5","555","561","10.1107/S2052520615015838","","","0.71073","MoKα","","0.0236","0.0202","","","0.0565","0.0592","","","","","","1.114","","","","has coordinates,has Fobs","178106","2020-10-21","18:00:00",""
"2107480","31.781","0.003","18.012","0.005","18.262","0.003","90","","90","","90.004","0.002","10454","4","100","","100","","","","","","","","","6","P 1 1 21/b","-P 2bc","14","","","","- C23 H41 Fe N3 O2 P2 -","- C23 H40.9998 Fe N3 O2 P2 -","- C368 H655.997 Fe16 N48 O32 P32 -","16","4","UM5003","Bichler, Bernhard; Holzhacker, Christian; Glatz, Mathias; Stöger, Berthold; Kirchner, Karl","Twinning of three Fe-PNP pincer complexes interpreted according to order‒disorder (OD) theory","Acta Crystallographica Section B","2015","71","5","524","534","10.1107/S2052520615015097","","","0.71073","MoKα","","0.0818","0.0633","","","0.0784","0.0792","","","","","","3.87","","","","has coordinates","178107","2020-10-21","18:00:00",""
"2107481","9.2939","0.0016","11.7224","0.0018","18.307","0.003","90","","94.999","0.01","90","","1986.9","0.6","100","","100","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C14 H25 Br2 Fe N3 O P2 -","- C14 H25 Br2 Fe N3 O P2 -","- C56 H100 Br8 Fe4 N12 O4 P8 -","4","1","UM5003","Bichler, Bernhard; Holzhacker, Christian; Glatz, Mathias; Stöger, Berthold; Kirchner, Karl","Twinning of three Fe-PNP pincer complexes interpreted according to order‒disorder (OD) theory","Acta Crystallographica Section B","2015","71","5","524","534","10.1107/S2052520615015097","","","0.71069","MoKα","","0.1767","0.0897","","","0.1178","0.1283","","","","","","1.61","","","","has coordinates","178107","2020-10-21","18:00:00",""
"2107482","9.3389","0.0007","10.3155","0.0008","24.3224","0.0018","96.277","0.003","92.393","0.003","90.009","0.002","2327","0.3","100","","100","","","","","","","","","7","P 1","P 1","1","","","","- C46 H55 Cl2 Fe N3 O5 P2 -","- C46 H55 Cl2 Fe N3 O5 P2 -","- C92 H110 Cl4 Fe2 N6 O10 P4 -","2","2","UM5003","Bichler, Bernhard; Holzhacker, Christian; Glatz, Mathias; Stöger, Berthold; Kirchner, Karl","Twinning of three Fe-PNP pincer complexes interpreted according to order‒disorder (OD) theory","Acta Crystallographica Section B","2015","71","5","524","534","10.1107/S2052520615015097","","","0.71069","MoKα","","0.0602","0.0513","","","0.069","0.0703","","","","","","1.76","","","","has coordinates","178107","2020-10-21","18:00:00",""
"2310153","8.4454","0.0004","10.9223","0.0006","18.4436","0.0011","90.268","0.003","94.002","0.003","106.255","0.002","1628.78","0.15","298","","298","","","","","","","","","5","P -1","-P 1","2","Pigment Yellow 181 Dimethylsulfoxide <i>N</i>-methyl-2-Pyrrolidone Solvate","","","- C32 H36 N8 O7 S -","- C32 H36 N8 O7 S -","- C64 H72 N16 O14 S2 -","2","1","ZB5045","van de Streek, Jacco","Structure of Pigment Yellow 181 dimethylsulfoxide N-methyl-2-pyrrolidone (1:1:1) solvate from XRPD + DFT-D.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","1","89","94","10.1107/S2052520615000724","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","0.5725","1.428","","","","","","","has coordinates,has Fobs","201405","2020-10-21","18:00:00",""
"2310154","8.5197","0.0004","42.461","0.002","16.293","0.008","83.351","0.002","90.958","0.002","84.275","0.002","5823","3","293","2","293","2","","","","","","","","5","P 1","P 1","1","","","","- As39.51 Pb6.13 S136 Sb41.51 Tl16.85 -","- As39.505 Pb6.133 S136 Sb41.512 Tl16.85 -","- As39.505 Pb6.133 S136 Sb41.512 Tl16.85 -","1","1","BP5073","Biagioni, Cristian; Moëlo, Yves; Favreau, Georges; Bourgoin, Vincent; Boulliard, Jean Claude","Structure of Pb-rich chabournéite from Jas Roux, France.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","1","81","88","10.1107/S2052520614028157","","","0.71073","MoKα","","0.1529","0.0742","","","0.1713","0.2031","","","","","","1.073","","","","has coordinates,has Fobs","201406","2020-10-21","18:00:00",""
"2310155","13.376","0.002","20.111","0.003","19.878","0.003","90","","90.003","0.002","90","","5347.3","1.4","296","2","296","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C0.6 O49.2 Si24 -","- C0.58 O49.16 Si24 -","- C2.32 O196.64 Si96 -","4","1","BP5072","Fujiyama, Shinjiro; Yoza, Kenji; Kamiya, Natsumi; Nishi, Koji; Yokomori, Yoshinobu","Entrance and diffusion pathway of CO2 and dimethyl ether in silicalite-1 zeolite channels as determined by single-crystal XRD structural analysis","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","1","112","118","10.1107/S2052520615000256","","","0.71073","MoKα","","0.1949","0.0923","","","0.1521","0.1855","","","","","","1.01","","","","has coordinates,has disorder,has Fobs","201406","2020-10-21","18:00:00",""
"2310156","13.383","0.003","20.118","0.004","19.887","0.004","90","","90.049","0.003","90","","5354.4","1.9","296","2","296","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C0.14 O48.27 Si24 -","- C0.137 O48.274 Si24 -","- C0.548 O193.096 Si96 -","4","1","BP5072","Fujiyama, Shinjiro; Yoza, Kenji; Kamiya, Natsumi; Nishi, Koji; Yokomori, Yoshinobu","Entrance and diffusion pathway of CO2 and dimethyl ether in silicalite-1 zeolite channels as determined by single-crystal XRD structural analysis","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","1","112","118","10.1107/S2052520615000256","","","0.71073","MoKα","","0.1521","0.0583","","","0.1278","0.159","","","","","","0.915","","","","has coordinates,has disorder,has Fobs","201406","2020-10-21","18:00:00",""
"2310157","13.388","0.002","20.132","0.003","19.902","0.003","90","","90.04","0.002","90","","5364.1","1.4","296","2","296","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C0.6 O49.2 Si24 -","- C0.591 O49.182 Si24 -","- C2.364 O196.728 Si96 -","4","1","BP5072","Fujiyama, Shinjiro; Yoza, Kenji; Kamiya, Natsumi; Nishi, Koji; Yokomori, Yoshinobu","Entrance and diffusion pathway of CO2 and dimethyl ether in silicalite-1 zeolite channels as determined by single-crystal XRD structural analysis","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","1","112","118","10.1107/S2052520615000256","","","0.71073","MoKα","","0.1617","0.0534","","","0.0959","0.1219","","","","","","0.829","","","","has coordinates,has disorder,has Fobs","201406","2020-10-21","18:00:00",""
"2310158","13.383","0.003","20.121","0.004","19.881","0.004","90","","90.057","0.003","90","","5353.5","1.9","296","2","296","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C1.1 O50.2 Si24 -","- C1.112 O50.224 Si24 -","- C4.448 O200.896 Si96 -","4","1","BP5072","Fujiyama, Shinjiro; Yoza, Kenji; Kamiya, Natsumi; Nishi, Koji; Yokomori, Yoshinobu","Entrance and diffusion pathway of CO2 and dimethyl ether in silicalite-1 zeolite channels as determined by single-crystal XRD structural analysis","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","1","112","118","10.1107/S2052520615000256","","","0.71073","MoKα","","0.1511","0.0739","","","0.1453","0.1723","","","","","","0.993","","","","has coordinates,has disorder,has Fobs","201406","2020-10-21","18:00:00",""
"2310159","13.386","0.002","20.106","0.003","19.881","0.003","90","","90.02","0.002","90","","5350.8","1.4","296","2","296","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C1.1 O48.5 Si24 -","- C1.074 O48.537 Si24 -","- C4.296 O194.148 Si96 -","4","1","BP5072","Fujiyama, Shinjiro; Yoza, Kenji; Kamiya, Natsumi; Nishi, Koji; Yokomori, Yoshinobu","Entrance and diffusion pathway of CO2 and dimethyl ether in silicalite-1 zeolite channels as determined by single-crystal XRD structural analysis","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","1","112","118","10.1107/S2052520615000256","","","0.71073","MoKα","","0.1431","0.0554","","","0.1291","0.1478","","","","","","0.822","","","","has coordinates,has disorder,has Fobs","201406","2020-10-21","18:00:00",""
"2310160","13.381","0.002","20.107","0.004","19.875","0.004","90","","90.023","0.003","90","","5347.4","1.7","296","2","296","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C2 O49 Si24 -","- C1.956 O48.978 Si24 -","- C7.824 O195.912 Si96 -","4","1","BP5072","Fujiyama, Shinjiro; Yoza, Kenji; Kamiya, Natsumi; Nishi, Koji; Yokomori, Yoshinobu","Entrance and diffusion pathway of CO2 and dimethyl ether in silicalite-1 zeolite channels as determined by single-crystal XRD structural analysis","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","1","112","118","10.1107/S2052520615000256","","","0.71073","MoKα","","0.161","0.0588","","","0.1167","0.1391","","","","","","0.838","","","","has coordinates,has disorder,has Fobs","201406","2020-10-21","18:00:00",""
"2310161","13.383","0.002","20.108","0.003","19.877","0.003","90","","90.003","0.002","90","","5349","1.4","296","2","296","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C0.4 O48.2 Si24 -","- C0.348 O48.174 Si24 -","- C1.392 O192.696 Si96 -","4","1","BP5072","Fujiyama, Shinjiro; Yoza, Kenji; Kamiya, Natsumi; Nishi, Koji; Yokomori, Yoshinobu","Entrance and diffusion pathway of CO2 and dimethyl ether in silicalite-1 zeolite channels as determined by single-crystal XRD structural analysis","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","1","112","118","10.1107/S2052520615000256","","","0.71073","MoKα","","0.0742","0.0604","","","0.1817","0.1982","","","","","","1.11","","","","has coordinates,has disorder,has Fobs","201406","2020-10-21","18:00:00",""
"2310162","13.385","0.002","20.11","0.003","19.881","0.003","90","","90.041","0.002","90","","5351.4","1.4","296","2","296","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C0.5 O48.2 Si24 -","- C0.48 O48.24 Si24 -","- C1.92 O192.96 Si96 -","4","1","BP5072","Fujiyama, Shinjiro; Yoza, Kenji; Kamiya, Natsumi; Nishi, Koji; Yokomori, Yoshinobu","Entrance and diffusion pathway of CO2 and dimethyl ether in silicalite-1 zeolite channels as determined by single-crystal XRD structural analysis","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","1","112","118","10.1107/S2052520615000256","","","0.71073","MoKα","","0.0683","0.0591","","","0.1777","0.1915","","","","","","1.1","","","","has coordinates,has disorder,has Fobs","201406","2020-10-21","18:00:00",""
"2310163","7.739","0.0001","12.803","0.0002","5.829","0.0001","90","","90","","90","","577.551","0.015","293","2","293","2","","","","","","","","4","P 21 21 2","P 2 2ab","18","","","","- C4 H16 Ca O12 -","- C4 H16 Ca O12 -","- C8 H32 Ca2 O24 -","2","0.5","BP5075","Ventruti, Gennaro; Scordari, Fernando; Bellatreccia, Fabio; Della Ventura, Giancarlo; Sodo, Armida","Calcium tartrate esahydrate, CaC4H4O6·6H2O: a structural and spectroscopic study.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","1","68","73","10.1107/S2052520614027516","","","0.71073","MoKα","","0.0228","0.0214","","","0.0709","0.0748","","","","","","0.68","","","","has coordinates,has Fobs","201406","2020-10-21","18:00:00",""
"2310766","12.372","0.0002","3.7649","0.0005","16.831","0.002","90","","107.789","0.007","90","","746.49","0.14","139","","139","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C18 H10 Cl2 N2 O4 -","- C18 H10 Cl2 N2 O4 -","- C36 H20 Cl4 N4 O8 -","2","1","DK5030","Noohinejad, Leila; Mondal, Swastik; Ali, Sk Imran; Dey, Somnath; van Smaalen, Sander; Schönleber, Andreas","Resonance-stabilized partial proton transfer in hydrogen bonds of incommensurate phenazine-chloranilic acid","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","2","228","234","10.1107/S2052520615004084","","x-ray","0.56","synchrotron","","0.072","0.0449","","","0.0677","0.0713","","","","2.78","2.78","2.08","","","","has coordinates","201409","2020-10-21","18:00:00",""
"2310767","12.2774","","3.9006","","5.4091","","90","","90","","90","","259.038","","293","","293","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- B3.041 O10.479 Si0.959 Sr4 -","- B3.0416 O10.4776 Si0.958 Sr4 -","- B3.0416 O10.4776 Si0.958 Sr4 -","1","0.125","DK5034","Volkov, Sergey; Bubnova, Rimma; Bolotina, Nadezhda; Krzhizhanovskaya, Maria; Belousova, Olga; Filatov, Stanislav","Incommensurate modulation and thermal expansion of Sr~3~B~2+x~Si~1-x~O~8-x/2 solid solutions","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","5","489","497","10.1107/S2052520615011713","","","0.71073","MoKα","","0.2015","0.0765","","","0.0772","0.0907","","","","","","2.34","","","","has coordinates","201365","2020-10-21","18:00:00",""
"2310768","12.178","0.002","3.8801","0.0008","5.387","0.0011","90","","90","","90","","254.55","0.08","293","","293","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- B3.376 O10.312 Si0.624 Sr4 -","- B3.376 O10.312 Si0.624 Sr4 -","- B3.376 O10.312 Si0.624 Sr4 -","1","0.125","DK5034","Volkov, Sergey; Bubnova, Rimma; Bolotina, Nadezhda; Krzhizhanovskaya, Maria; Belousova, Olga; Filatov, Stanislav","Incommensurate modulation and thermal expansion of Sr~3~B~2+x~Si~1-x~O~8-x/2 solid solutions","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","5","489","497","10.1107/S2052520615011713","","","0.71069","MoKα","","0.1756","0.0605","","","0.0607","0.0677","","","","","","2.35","","","","has coordinates","201365","2020-10-21","18:00:00",""
"2310769","12.089","","3.8635","","5.378","","90","","90","","90","","251.184","","293","","293","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- B3.704 O10.148 Si0.296 Sr4 -","- B3.704 O10.148 Si0.296 Sr4 -","- B3.704 O10.148 Si0.296 Sr4 -","1","0.125","DK5034","Volkov, Sergey; Bubnova, Rimma; Bolotina, Nadezhda; Krzhizhanovskaya, Maria; Belousova, Olga; Filatov, Stanislav","Incommensurate modulation and thermal expansion of Sr~3~B~2+x~Si~1-x~O~8-x/2 solid solutions","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","5","489","497","10.1107/S2052520615011713","","","0.71069","MoKα","","0.2089","0.0806","","","0.0758","0.083","","","","","","2.64","","","","has coordinates","201365","2020-10-21","18:00:00",""
"2310780","3.93492","0.00013","3.93193","0.0001","4.00171","0.00014","90","","92.603","0.003","90","","61.85","0.003","900","","900","","","","","","","","","4","I 1 2/m 1","-I 2y","12","","","","- Bi0.097 Fe1.049 O2.585 Pb0.856 -","- Bi0.0974 Fe1.0493 O2.5854 Pb0.85564 -","- Bi0.0974 Fe1.0493 O2.5854 Pb0.85564 -","1","0.125","DQ5010","Batuk, Dmitry; Batuk, Maria; Abakumov, Artem M.; Hadermann, Joke","Synergy between transmission electron microscopy and powder diffraction: application to modulated structures.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","2","127","143","10.1107/S2052520615005466","powder diffraction","neutron","1.8857","","","0.0396","0.0386","","0.05","0.0499","","","","2.51","","","","","","","has coordinates","209177","2020-10-21","18:00:00",""
"2310781","3.92822","0.00013","3.92661","0.0001","4.05202","0.00014","90","","92.209","0.003","90","","62.454","0.003","900","","900","","","","","","","","","4","I 1 2/m 1","-I 2y","12","","","","- Bi0.195 Fe1.046 O2.633 Pb0.763 -","- Bi0.1948 Fe1.04646 O2.63256 Pb0.76282 -","- Bi0.1948 Fe1.04646 O2.63256 Pb0.76282 -","1","0.125","DQ5010","Batuk, Dmitry; Batuk, Maria; Abakumov, Artem M.; Hadermann, Joke","Synergy between transmission electron microscopy and powder diffraction: application to modulated structures.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","2","127","143","10.1107/S2052520615005466","powder diffraction","neutron","1.8857","","","0.0406","0.04","","0.0555","0.0554","","","","2.38","","","","","","","has coordinates","209177","2020-10-21","18:00:00",""
"2310782","3.92131","0.00011","3.91951","0.00009","4.09255","0.00013","90","","91.913","0.002","90","","62.866","0.003","900","","900","","","","","","","","","4","I 1 2/m 1","-I 2y","12","","","","- Bi0.292 Fe1.042 O2.675 Pb0.671 -","- Bi0.292 Fe1.0416 O2.6753 Pb0.67088 -","- Bi0.292 Fe1.0416 O2.6753 Pb0.67088 -","1","0.125","DQ5010","Batuk, Dmitry; Batuk, Maria; Abakumov, Artem M.; Hadermann, Joke","Synergy between transmission electron microscopy and powder diffraction: application to modulated structures.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","2","127","143","10.1107/S2052520615005466","powder diffraction","neutron","1.8857","","","0.0498","0.0492","","0.0636","0.0636","","","","2.41","","","","","","","has coordinates","209177","2020-10-21","18:00:00",""
"2310783","3.9146","0.00013","3.91271","0.0001","4.13775","0.00016","90","","91.554","0.003","90","","63.353","0.004","900","","900","","","","","","","","","4","I 1 2/m 1","-I 2y","12","","","","- Bi0.428 Fe1.034 O2.736 Pb0.541 -","- Bi0.4284 Fe1.03352 O2.73568 Pb0.54124 -","- Bi0.4284 Fe1.03352 O2.73568 Pb0.54124 -","1","0.125","DQ5010","Batuk, Dmitry; Batuk, Maria; Abakumov, Artem M.; Hadermann, Joke","Synergy between transmission electron microscopy and powder diffraction: application to modulated structures.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","2","127","143","10.1107/S2052520615005466","powder diffraction","neutron","1.8857","","","0.0528","0.0521","","0.0582","0.0581","","","","2.06","","","","","","","has coordinates","209177","2020-10-21","18:00:00",""
"2310784","3.90908","0.00015","3.90585","0.00012","4.16564","0.00017","90","","91.318","0.003","90","","63.585","0.004","900","","900","","","","","","","","","4","I 1 2/m 1","-I 2y","12","","","","- Bi0.545 Fe1.027 O2.783 Pb0.428 -","- Bi0.5452 Fe1.02668 O2.7832 Pb0.42826 -","- Bi0.5452 Fe1.02668 O2.7832 Pb0.42826 -","1","0.125","DQ5010","Batuk, Dmitry; Batuk, Maria; Abakumov, Artem M.; Hadermann, Joke","Synergy between transmission electron microscopy and powder diffraction: application to modulated structures.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","2","127","143","10.1107/S2052520615005466","powder diffraction","neutron","1.8857","","","0.0578","0.0555","","0.0713","0.0712","","","","2.44","","","","","","","has coordinates","209177","2020-10-21","18:00:00",""
"2310785","7.5911","","7.6924","","2.8899","","90","","90","","90","","168.752","","293","","293","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- Al4.8 O9.6 Si1.2 -","- Al4.8148 O9.5926 Si1.1852 -","- Al4.8148 O9.5926 Si1.1852 -","1","0.125","WF5116","Birkenstock, Johannes; Petříček, Václav; Pedersen, Bjoern; Schneider, Hartmut; Fischer, Reinhard X.","The modulated average structure of mullite.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","3","358","368","10.1107/S205252061500757X","","x-ray","0.71073","MoKα","","0.0461","0.0277","","","0.0558","0.0572","","","","3.82","3.82","3.01","","","","has coordinates","201373","2020-10-21","18:00:00",""
"2310786","7.5757","","7.6651","","2.885","","90","","90","","90","","167.528","","293","","293","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- Al4.78 O9.61 Si1.22 -","- Al4.76 O9.62 Si1.2 -","- Al4.76 O9.62 Si1.2 -","1","0.125","WF5116","Birkenstock, Johannes; Petříček, Václav; Pedersen, Bjoern; Schneider, Hartmut; Fischer, Reinhard X.","The modulated average structure of mullite.","Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials","2015","71","3","358","368","10.1107/S205252061500757X","","neutron","1.0408","X-ray","","0.0504","0.0497","","","0.0668","0.0671","","","","2.68","2.68","2.68","","","","has coordinates","201373","2020-10-21","18:00:00",""
"2311272","7.2223","0.0019","10.483","0.003","17.327","0.004","90","","109.573","0.017","90","","1236","0.6","5","2","5","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","magnesium selenate enneahydrate","hexaaquamagnesium(II) selenate trihydrate","","- H18 Mg O13 Se -","- H18 Mg O13 Se -","- H72 Mg4 O52 Se4 -","4","1","EB5038","Fortes, A. Dominic; Alfè, Dario; Hernández, Eduardo R; Gutmann, Matthias J.","Structure of magnesium selenate enneahydrate, MgSeO4·9H2O, from 5 to 250 K using neutron time-of-flight Laue diffraction.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 3","313","327","10.1107/S2052520615006824","","","","neutron","","0.0889","0.0889","","","0.2375","0.2375","","","","","","1.103","","","","has coordinates","245748","2020-10-21","18:00:00",""
"2311273","7.2264","0.0019","10.487","0.003","17.33","0.004","90","","109.579","0.017","90","","1237.4","0.6","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","magnesium selenate enneahydrate","hexaaquamagnesium(II) selenate trihydrate","","- H18 Mg O13 Se -","- H18 Mg O13 Se -","- H72 Mg4 O52 Se4 -","4","1","EB5038","Fortes, A. Dominic; Alfè, Dario; Hernández, Eduardo R; Gutmann, Matthias J.","Structure of magnesium selenate enneahydrate, MgSeO4·9H2O, from 5 to 250 K using neutron time-of-flight Laue diffraction.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 3","313","327","10.1107/S2052520615006824","","","","neutron","","0.0885","0.0885","","","0.2407","0.2407","","","","","","1.111","","","","has coordinates","245748","2020-10-21","18:00:00",""
"2311274","7.2389","0.0019","10.497","0.003","17.349","0.004","90","","109.522","0.018","90","","1242.5","0.6","175","2","175","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","magnesium selenate enneahydrate","hexaaquamagnesium(II) selenate trihydrate","","- H18 Mg O13 Se -","- H18 Mg O13 Se -","- H72 Mg4 O52 Se4 -","4","1","EB5038","Fortes, A. Dominic; Alfè, Dario; Hernández, Eduardo R; Gutmann, Matthias J.","Structure of magnesium selenate enneahydrate, MgSeO4·9H2O, from 5 to 250 K using neutron time-of-flight Laue diffraction.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 3","313","327","10.1107/S2052520615006824","","","","neutron","","0.0882","0.0882","","","0.2421","0.2421","","","","","","1.129","","","","has coordinates","245748","2020-10-21","18:00:00",""
"2311275","7.2604","0.0018","10.502","0.003","17.388","0.004","90","","109.423","0.017","90","","1250.4","0.6","250","2","250","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","magnesium selenate enneahydrate","hexaaquamagnesium(II) selenate trihydrate","","- H18 Mg O13 Se -","- H18 Mg O13 Se -","- H72 Mg4 O52 Se4 -","4","1","EB5038","Fortes, A. Dominic; Alfè, Dario; Hernández, Eduardo R; Gutmann, Matthias J.","Structure of magnesium selenate enneahydrate, MgSeO4·9H2O, from 5 to 250 K using neutron time-of-flight Laue diffraction.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 3","313","327","10.1107/S2052520615006824","","","","neutron","","0.0886","0.0886","","","0.2408","0.2408","","","","","","1.102","","","","has coordinates","245748","2020-10-21","18:00:00",""
"2311666","9.2849","0.0019","10.835","0.002","15.295","0.003","89.96","0.04","84.78","0.03","80.54","0.02","1511.3","0.5","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C14 H15 N4 O4 P -","- C14 H15 N4 O4 P -","- C56 H60 N16 O16 P4 -","4","2","","Gholivand, Khodayar; Molaei, Foroogh; Hosseini, Mahdieh","Phosphoramides bearing isoxazole derivative: spectroscopic and structural characterization, study of hydrogen-bonding interactions and two lanthanide complexes (LnIII = Ce and Eu).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 2","176","185","10.1107/S2052520615003297","","","0.71073","MoKα","","0.1532","0.0976","","","0.1781","0.1951","","","","","","1.094","","","","has coordinates","246076","2020-10-21","18:00:00",""
"2311667","14.8817","0.0005","15.9332","0.0005","36.7289","0.0012","90","","96.133","0.001","90","","8659.1","0.5","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C36 H42 Ce N7 O15 P2 -","- C36 H42 Ce N7 O15 P2 -","- C288 H336 Ce8 N56 O120 P16 -","8","2","EB5037","Gholivand, Khodayar; Molaei, Foroogh; Hosseini, Mahdieh","Phosphoramides bearing isoxazole derivative: spectroscopic and structural characterization, study of hydrogen-bonding interactions and two lanthanide complexes (LnIII = Ce and Eu).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 2","176","185","10.1107/S2052520615003297","","","0.71073","MoKα","","0.0793","0.0455","","","0.0811","0.0904","","","","","","1.051","","","","has coordinates,has disorder","246076","2020-10-21","18:00:00",""
"2311668","14.8395","0.0005","15.8178","0.0005","36.7471","0.0011","90","","96.168","0.001","90","","8575.6","0.5","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C36 H42 Eu N7 O15 P2 -","- C36 H42 Eu N7 O15 P2 -","- C288 H336 Eu8 N56 O120 P16 -","8","2","","Gholivand, Khodayar; Molaei, Foroogh; Hosseini, Mahdieh","Phosphoramides bearing isoxazole derivative: spectroscopic and structural characterization, study of hydrogen-bonding interactions and two lanthanide complexes (LnIII = Ce and Eu).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 2","176","185","10.1107/S2052520615003297","","","0.71073","MoKα","","0.0397","0.0287","","","0.0571","0.062","","","","","","1.011","","","","has coordinates,has disorder","246076","2020-10-21","18:00:00",""
"2311669","10.254","0.003","15.557","0.005","15.444","0.006","90","","102.287","0.005","90","","2407.2","1.4","296","2","296","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C46 H54 Co N2 O4 P2 S4 -","- C46 H54 Co N2 O4 P2 S4 -","- C92 H108 Co2 N4 O8 P4 S8 -","2","0.5","BP5076","Kumar, Sandeep; Khajuria, Ruchi; Jassal, Amanpreet Kaur; Hundal, Maninder S.; Pandey, Sushil K.","Synthesis and structural elucidation of new complexes of 2,4- and 3,5-dimethyl diphenyldithiophosphates with cobalt(II).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 2","221","227","10.1107/S205252061500390X","","","0.71073","MoKα","","0.1092","0.0725","","","0.2135","0.2559","","","","","","1.005","","","","has coordinates","246077","2020-10-21","18:00:00",""
"2311670","11.8107","0.0006","14.4211","0.0009","12.8807","0.0007","90","","104.929","0.002","90","","2119.8","0.2","296","2","296","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C42 H46 Co N2 O4 P2 S4 -","- C42 H46 Co N2 O4 P2 S4 -","- C84 H92 Co2 N4 O8 P4 S8 -","2","0.5","","Kumar, Sandeep; Khajuria, Ruchi; Jassal, Amanpreet Kaur; Hundal, Maninder S.; Pandey, Sushil K.","Synthesis and structural elucidation of new complexes of 2,4- and 3,5-dimethyl diphenyldithiophosphates with cobalt(II).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 2","221","227","10.1107/S205252061500390X","","","0.71073","MoKα","","0.0403","0.0301","","","0.0804","0.0869","","","","","","1.032","","","","has coordinates","246077","2020-10-21","18:00:00",""
"2311671","8.0404","0.0007","16.3777","0.0013","18.9182","0.0014","90","","98.074","0.004","90","","2466.5","0.3","296","2","296","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C46 H54 Co N2 O4 P2 S4 -","- C46 H54 Co N2 O4 P2 S4 -","- C92 H108 Co2 N4 O8 P4 S8 -","2","0.5","","Kumar, Sandeep; Khajuria, Ruchi; Jassal, Amanpreet Kaur; Hundal, Maninder S.; Pandey, Sushil K.","Synthesis and structural elucidation of new complexes of 2,4- and 3,5-dimethyl diphenyldithiophosphates with cobalt(II).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 2","221","227","10.1107/S205252061500390X","","","0.71073","MoKα","","0.0525","0.0361","","","0.0947","0.1058","","","","","","0.928","","","","has coordinates","246077","2020-10-21","18:00:00",""
"2311672","9.5631","0.0007","9.8309","0.0006","14.2326","0.0009","99.29","0.003","98.602","0.003","112.994","0.003","1181.83","0.14","296","2","296","2","","","","","","","","7","P -1","-P 1","2","","","","- C46 H54 Co N2 O4 P2 S4 -","- C46 H54 Co N2 O4 P2 S4 -","- C46 H54 Co N2 O4 P2 S4 -","1","0.5","","Kumar, Sandeep; Khajuria, Ruchi; Jassal, Amanpreet Kaur; Hundal, Maninder S.; Pandey, Sushil K.","Synthesis and structural elucidation of new complexes of 2,4- and 3,5-dimethyl diphenyldithiophosphates with cobalt(II).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 2","221","227","10.1107/S205252061500390X","","","0.71073","MoKα","","0.0548","0.0364","","","0.0838","0.0921","","","","","","1.039","","","","has coordinates","246077","2020-10-21","18:00:00",""
"2311673","10.47","0.0005","14.6637","0.001","15.0285","0.001","61.535","0.007","83.55","0.005","71.02","0.005","1915.6","0.3","293","2","293","2","","","","","","","","4","P -1","-P 1","2","Complex of trimethoprim and fumaric acid","","","- C18 H22 N4 O7 -","- C18 H22 N4 O7 -","- C72 H88 N16 O28 -","4","2","DK5035","Tilborg, Anaelle; Carletta, Andrea; Wouters, Johan","Structural and energy insights on solid-state complexes with trimethoprim: a combined theoretical and experimental investigation.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 4","406","415","10.1107/S2052520615008422","","","0.71073","MoKα","","0.0598","0.0437","","","0.1069","0.12","","","","","","1.042","","","","has coordinates","246078","2020-10-21","18:00:00",""
"2311674","10.3885","0.0003","16.7902","0.0004","8.9064","0.0002","90","","97.704","0.002","90","","1539.48","0.07","150","2","150","2","","","","","","","","4","C 1 c 1","C -2yc","9","p-nitrobenzylidene-p-phenylaminoaniline","N-[4-(4-Nitrobenzylideneamino)phenyl]phenylamine","","- C19 H15 N3 O2 -","- C19 H15 N3 O2 -","- C76 H60 N12 O8 -","4","1","AO5005","Souza, Talita Evelyn; Rosa, Iara Maria Landre; Legendre, Alexandre Oliveira; Paschoal, Diego; Maia, Lauro J. Q.; Dos Santos, Hélio F; Matins, Felipe Terra; Doriguetto, Antonio Carlos","Non-centrosymmetric crystals of new N-benzylideneaniline derivatives as potential materials for non-linear optics.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 4","416","426","10.1107/S2052520615008859","","","0.71073","MoKα","","0.0491","0.0358","","","0.0835","0.087","","","","","","1.003","","","","has coordinates","246079","2020-10-21","18:00:00",""
"2311675","6.5715","0.0002","15.0533","0.0004","17.0598","0.0005","90","","90","","90","","1687.6","0.08","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","2,4-dinitrobenzylidene-p-phenylaminoaniline","N-[4-(2,4-dinitrobenzylideneamino)phenyl]phenylamine","","- C19 H14 N4 O4 -","- C19 H14 N4 O4 -","- C76 H56 N16 O16 -","4","1","AO5005","Souza, Talita Evelyn; Rosa, Iara Maria Landre; Legendre, Alexandre Oliveira; Paschoal, Diego; Maia, Lauro J. Q.; Dos Santos, Hélio F; Matins, Felipe Terra; Doriguetto, Antonio Carlos","Non-centrosymmetric crystals of new N-benzylideneaniline derivatives as potential materials for non-linear optics.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 4","416","426","10.1107/S2052520615008859","","","1.5418","CuKα","","0.0377","0.0318","","","0.0803","0.0843","","","","","","1.05","","","","has coordinates","246079","2020-10-21","18:00:00",""
"2311676","16.1019","0.0005","7.6028","0.0003","12.3616","0.0004","90","","91.615","0.003","90","","1512.7","0.09","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","p-nitrobenzylidene-p-diethylaminoaniline","N-[4-(4-Nitrobenzylideneamino)phenyl]diethylamine","","- C17 H19 N3 O2 -","- C17 H19 N3 O2 -","- C68 H76 N12 O8 -","4","1","AO5005","Souza, Talita Evelyn; Rosa, Iara Maria Landre; Legendre, Alexandre Oliveira; Paschoal, Diego; Maia, Lauro J. Q.; Dos Santos, Hélio F; Matins, Felipe Terra; Doriguetto, Antonio Carlos","Non-centrosymmetric crystals of new N-benzylideneaniline derivatives as potential materials for non-linear optics.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 4","416","426","10.1107/S2052520615008859","","","0.71073","MoKα","","0.0609","0.0455","","","","0.1256","","","","","","1.028","","","","has coordinates","246079","2020-10-21","18:00:00",""
"2311677","5.183","0.0006","16.808","0.007","27.247","0.003","90","","90","","90","","2373.6","1.1","293","2","293","2","","","","","","","","5","P c a b","-P 2bc 2ac","61","","","","- C11 H13 Cl N2 O2 -","- C11 H13 Cl N2 O2 -","- C88 H104 Cl8 N16 O16 -","8","1","LO5002","Carletta, Andrea; Tilborg, Anaëlle; Moineaux, Laurence; de Ruyck, Jérôme; Basile, Livia; Salerno, Loredana; Romeo, Giuseppe; Wouters, Johan; Guccione, Salvatore","How does binding of imidazole-based inhibitors to heme oxygenase-1 influence their conformation? Insights combining crystal structures and molecular modelling.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 4","447","454","10.1107/S2052520615010410","","","0.71073","MoKα","","0.1065","0.0613","","","0.0975","0.1099","","","","","","1.083","","","","has coordinates","246080","2020-10-21","18:00:00",""
"2311678","10.1389","0.0007","7.5691","0.0005","27.0498","0.0015","90","","90","","90","","2075.9","0.2","293","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C11 H9 Br N2 O -","- C11 H9 Br N2 O -","- C88 H72 Br8 N16 O8 -","8","1","","Carletta, Andrea; Tilborg, Anaëlle; Moineaux, Laurence; de Ruyck, Jérôme; Basile, Livia; Salerno, Loredana; Romeo, Giuseppe; Wouters, Johan; Guccione, Salvatore","How does binding of imidazole-based inhibitors to heme oxygenase-1 influence their conformation? Insights combining crystal structures and molecular modelling.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 4","447","454","10.1107/S2052520615010410","","","0.71073","MoKα","","0.0426","0.0323","","","0.071","0.0759","","","","","","1.066","","","","has coordinates","246080","2020-10-21","18:00:00",""
"2311679","6.845","0.005","7.141","0.005","13.905","0.005","101.723","0.005","95.164","0.005","100.511","0.005","648.6","0.7","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C11 H12 Br Cl N2 O2 -","- C11 H12 Br Cl N2 O2 -","- C22 H24 Br2 Cl2 N4 O4 -","2","1","","Carletta, Andrea; Tilborg, Anaëlle; Moineaux, Laurence; de Ruyck, Jérôme; Basile, Livia; Salerno, Loredana; Romeo, Giuseppe; Wouters, Johan; Guccione, Salvatore","How does binding of imidazole-based inhibitors to heme oxygenase-1 influence their conformation? Insights combining crystal structures and molecular modelling.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 4","447","454","10.1107/S2052520615010410","","","1.54178","CuKα","","0.0565","0.0435","","","0.1096","0.1207","","","","","","1.056","","","","has coordinates","246080","2020-10-21","18:00:00",""
"2311680","7.0408","0.0003","8.4596","0.0005","11.4455","0.0007","89.438","0.005","86.904","0.004","82.072","0.004","674.22","0.06","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C11 H15 N3 O6 -","- C11 H15 N3 O6 -","- C22 H30 N6 O12 -","2","1","","Carletta, Andrea; Tilborg, Anaëlle; Moineaux, Laurence; de Ruyck, Jérôme; Basile, Livia; Salerno, Loredana; Romeo, Giuseppe; Wouters, Johan; Guccione, Salvatore","How does binding of imidazole-based inhibitors to heme oxygenase-1 influence their conformation? Insights combining crystal structures and molecular modelling.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 4","447","454","10.1107/S2052520615010410","","","0.71073","MoKα","","0.0633","0.0459","","","0.113","0.1225","","","","","","1.052","","","","has coordinates","246080","2020-10-21","18:00:00",""
"2311681","21.91","0.0007","8.0131","0.0003","14.3802","0.0004","90","","97.325","0.003","90","","2504.08","0.14","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C11 H12 Cl N3 O3 -","- C11 H12 Cl N3 O3 -","- C88 H96 Cl8 N24 O24 -","8","2","","Carletta, Andrea; Tilborg, Anaëlle; Moineaux, Laurence; de Ruyck, Jérôme; Basile, Livia; Salerno, Loredana; Romeo, Giuseppe; Wouters, Johan; Guccione, Salvatore","How does binding of imidazole-based inhibitors to heme oxygenase-1 influence their conformation? Insights combining crystal structures and molecular modelling.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 4","447","454","10.1107/S2052520615010410","","","0.71073","MoKα","","0.0426","0.0378","","","0.0899","0.0926","","","","","","1.046","","","","has coordinates","246080","2020-10-21","18:00:00",""
"2311682","8.6341","0.0015","10.5326","0.0018","14.302","0.002","89.016","0.004","73.535","0.004","82.924","0.004","1237.6","0.3","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C25 H27 F2 N3 O8 -","- C25 H27 F2 N3 O8 -","- C50 H54 F4 N6 O16 -","2","1","UM5002","Zhang, Zhi-Hui; Zhang, Qi; Zhang, Qing-Qing; Chen, Chen; He, Ming-Yang; Chen, Qun; Song, Guo-Qiang; Xuan, Xiao-Peng; Huang, Xian-Feng","From a binary salt to salt co-crystals of antibacterial agent lomefloxacin with improved solubility and bioavailability.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 4","437","446","10.1107/S2052520615011191","","","0.71073","MoKα","","0.1315","0.0763","","","0.2502","0.314","","","","","","1.067","","","","has coordinates","246081","2020-10-21","18:00:00",""
"2311683","9.551","0.004","9.701","0.004","15.45","0.007","83.87","0.011","73.816","0.011","83.271","0.011","1361.2","1","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C25 H28 F2 N7 O10 -","- C25 H28 F2 N7 O10 -","- C50 H56 F4 N14 O20 -","2","1","","Zhang, Zhi-Hui; Zhang, Qi; Zhang, Qing-Qing; Chen, Chen; He, Ming-Yang; Chen, Qun; Song, Guo-Qiang; Xuan, Xiao-Peng; Huang, Xian-Feng","From a binary salt to salt co-crystals of antibacterial agent lomefloxacin with improved solubility and bioavailability.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 4","437","446","10.1107/S2052520615011191","","","0.71073","MoKα","","0.1675","0.0816","","","0.2272","0.31","","","","","","0.932","","","","has coordinates,has disorder","246081","2020-10-21","18:00:00",""
"2311684","10.032","0.004","12.123","0.005","14.336","0.006","86.396","0.012","71.375","0.011","74.221","0.012","1589.4","1.1","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C30 H35 F2 N5 O12 -","- C30 H35 F2 N5 O12 -","- C60 H70 F4 N10 O24 -","2","1","","Zhang, Zhi-Hui; Zhang, Qi; Zhang, Qing-Qing; Chen, Chen; He, Ming-Yang; Chen, Qun; Song, Guo-Qiang; Xuan, Xiao-Peng; Huang, Xian-Feng","From a binary salt to salt co-crystals of antibacterial agent lomefloxacin with improved solubility and bioavailability.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 4","437","446","10.1107/S2052520615011191","","","0.71073","MoKα","","0.1993","0.0882","","","0.2162","0.292","","","","","","1.018","","","","has coordinates","246081","2020-10-21","18:00:00",""
"2311685","8.251","0.004","8.949","0.003","9.596","0.003","64.89","0.012","78.49","0.02","66.231","0.016","586.8","0.4","100","0.2","100","0.2","","","","","","","","6","P -1","-P 1","2","","bis(chloro-(mu2-(1H)-pyrazol-3-yl-ethan-oxime-N,N')-(pyridine-N)-copper(ii))","","- C20 H22 Cl2 Cu2 N8 O2 -","- C20 H22 Cl2 Cu2 N8 O2 -","- C20 H22 Cl2 Cu2 N8 O2 -","1","0.5","GW5038","Vologzhanina, Anna V.; Kats, Svitlana V.; Penkova, Larisa V.; Pavlenko, Vadim A.; Efimov, Nikolay N.; Minin, Vadim V.; Eremenko, Igor L.","Combined analysis of chemical bonding in a Cu(II) dimer using QTAIM, Voronoi tessellation and Hirshfeld surface approaches.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2015","71","Pt 5","543","554","10.1107/S2052520615015279","","","0.71073","MoKα","","0.027","0.017","","","","0.018","","","","","","0.62","","","","has coordinates","288246","2023-12-12","10:54:34",""