# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-24T11:41:32+01:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Acta Crystallographica Section B') AND volume = 59 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
"2103781","7.625","0.002","19.808","0.002","11.986","0.002","90","","90","","90","","1810.3","0.6","293","2","293","2","","","","","","","","5","C 2 2 21","C 2c 2","20","","bis(Nitrato)-((4S,5S)-2,2-dimethyl-4,5-bis(2-pyridyl)-1,3-dioxolane)-cobalt(ii)","","- C15 H16 Co N4 O8 -","- C15 H16 Co N4 O8 -","- C60 H64 Co4 N16 O32 -","4","0.5","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.7107","MoKα","","0.0195","0.0181","","","0.0764","0.1093","","","","","","0.575","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103782","9.002","0.003","11.4","0.005","14.846","0.007","90","","90","","90","","1523.5","1.1","293","2","293","2","","","","","","","","6","C 2 2 21","C 2c 2","20","","bis(Chloroacetato)-(N,N,N',N'-tetramethylethylenediamine) copper(ii)","","- C10 H20 Cl2 Cu N2 O4 -","- C10 H20 Cl2 Cu N2 O4 -","- C40 H80 Cl8 Cu4 N8 O16 -","4","0.5","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.7107","MoKα","","0.0061","0.0061","","","0.0397","0.0422","","","","","","0.252","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103783","10.621","0.002","11.624","0.002","17.723","0.002","90","","90","","90","","2188.1","0.6","293","2","293","2","","","","","","","","5","C 2 2 21","C 2c 2","20","","(syn-rac)-trans-Dichloro-(5,7,7,12,14,14-hexamethyl-1,4,8,11-tetraazacyclo- tetradeca-4,11-diene)-cobalt(iii) perchlorate","","- C16 Cl3 Co N4 O4 -","- C16 Cl3 Co N4 O4 -","- C64 Cl12 Co4 N16 O16 -","4","0.5","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.7107","MoKα","","0.0022","0.0022","","","0.0137","0.0154","","","","","","0.093","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103784","17.462","0.002","17.337","0.002","28.417","0.002","90","","90","","90","","8602.9","1.5","293","2","293","2","","","","","","","","5","C 2 2 21","C 2c 2","20","","Diaqua-(ethylenediamine-N,N')-bis(guanosine 5'-monophosphate-N$7!)-nickel ethylenediamine hydrate","","- C24 N14 Ni O24.5 P2 -","- C24 N14 Ni O24.5 P2 -","- C192 N112 Ni8 O196 P16 -","8","1","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.71073","MoKα","","0.0058","0.0056","","","0.0379","0.0388","","","","","","0.3","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103785","9.453","0.002","17.812","0.002","13.475","0.002","90","","90","","90","","2268.9","0.6","293","2","293","2","","","","","","","","5","C 2 2 21","C 2c 2","20","","catena-(mu!2$-Aqua)bis(diaqua-(mu!3$-beta-N-oxalyl-L-alpha,beta-diaminopropionic acid)-sodium) trihydrate","","- C5 H15 N2 Na O9 -","- C5 H10 N2 Na O9 -","- C40 H80 N16 Na8 O72 -","8","1","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.7107","MoKα","","0.0098","0.0093","","","0.0365","0.0565","","","","","","0.246","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103786","8.068","0.002","13.904","0.004","11.285","0.002","90","","90","","90","","1265.9","0.5","293","2","293","2","","","","","","","","7","C m c 21","C 2c -2","36","","Dicarbonyl-(eta$5!-cyclopentadienyl)-(sulfur dioxide)-iron(iii) hexafluoroarsenate","","- C7 H5 As F6 Fe O4 S -","- C7 H5 As F6 Fe O4 S -","- C28 H20 As4 F24 Fe4 O16 S4 -","4","0.5","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.7107","MoKα","","0.0048","0.0046","","","0.0225","0.0239","","","","","","0.146","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103787","21.719","0.002","16.545","0.002","15.97","0.002","90","","90","","90","","5738.7","1.1","293","2","293","2","","","","","","","","6","C m c 21","C 2c -2","36","","bis(mu!2$-bis(Diphenylphosphino)methane)-(mu!2$-nitrato)-dipyridyl-di-copper(i) nitrate methanol solvate","","- C61 H58 Cu2 N4 O7 P4 -","- C60 H54 Cu2 N6 O6 P4 -","- C240 H216 Cu8 N24 O24 P16 -","4","0.5","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.7107","MoKα","","0.0115","0.0112","","","0.045","0.0463","","","","","","0.341","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103788","12.148","0.002","8.251","0.002","21.69","0.002","90","","90","","90","","2174.1","0.7","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","1,1'-Dihydroxy-2,2'-(1,4,7,10-tetraoxadeca-1,10-diyl)-6,6'-(2,5-diazahexa-1,5- -diene-1,6-diyl)dibenzene","","- C22 N2 O6 -","- C22 N2 O6 -","- C88 N8 O24 -","4","1","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.7107","MoKα","","0.0195","0.0193","","","0.0699","0.0767","","","","","","0.631","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103789","12.148","0.002","8.251","0.002","21.69","0.002","90","","90","","90","","2174.1","0.7","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(1$2!,8$2!-Dihydroxy-1,8(1,3)-dibenzena-1,6-diaza-9,12,15,18-tetraoxacyclooctade caphane-2,6-diene)","","- C22 H26 N2 O6 -","- C22 H24 N2 O6 -","- C88 H96 N8 O24 -","4","1","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.7107","MoKα","","0.0189","0.0185","","","0.0724","0.0805","","","","","","0.509","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103790","6.6179","0.0007","12.924","0.002","35.545","0.005","90","","90","","90","","3040.2","0.7","293","2","293","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","(S!C$)-trans-bis(mu!2$-Chloro)-bis(N,N-dimethyl-1-(2-naphthyl)ethylamine-C,N)- -dipalladium(ii) monohydrate","","- C28 H34 Cl2 N2 O Pd2 -","- C28 H32 Cl2 N2 O Pd2 -","- C112 H128 Cl8 N8 O4 Pd8 -","4","1","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.7107","MoKα","","0.0073","0.0073","","","0.0415","0.0419","","","","","","0.357","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103791","13.75","0.005","13.75","0.005","7.319","0.004","90","","90","","90","","1383.7","1","293","2","293","2","","","","","","","","3","P 43","P 4cw","78","Aplysinol","","","- C15 Br O2 -","- C15 Br O2 -","- C60 Br4 O8 -","4","1","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.7107","MoKα","","0.0093","0.0085","","","0.0466","0.05","","","","","","0.308","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103792","9.717","0.008","9.717","0.008","18.217","0.009","90","","90","","90","","1720","2","293","2","293","2","","","","","","","","5","P 43","P 4cw","78","","(2-Hydroxyethanolato)-oxo-(N-(1-oxy-2-methylprop-2-yl)-2-oxy-1-naphthaldimato)- -vanadium(v)","","- C17 H20 N O5 V -","- C17 H20 N O5 V -","- C68 H80 N4 O20 V4 -","4","1","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.7107","MoKα","","0.0077","0.0076","","","0.0298","0.0306","","","","","","0.178","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103793","17.731","0.015","14.681","0.015","17.08","0.02","90","","104.8","0.08","90","","4299","8","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","bis(Tetra-n-butylammonium) tetrabromo-uranyl","","- C32 Br4 N2 O2 U -","- C32 H72 Br4 N2 O2 U -","- C128 H288 Br16 N8 O8 U4 -","4","0.5","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.7107","MoKα","","0.0106","0.0102","","","0.0647","0.0856","","","","","","0.568","","","","has coordinates","219800","2020-10-21","18:00:00",""
"2103794","16.429","0.002","8.514","0.001","16.418","0.002","90","","118.45","0.02","90","","2019.2","0.6","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Tetrachloro-bis(N,N,N,N'-tetramethylurea)-uranium(iv)","","- C10 Cl4 N4 O2 U -","- C10 H24 Cl4 N4 O2 U -","- C40 H96 Cl16 N16 O8 U4 -","4","0.5","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.7107","MoKα","","0.0044","0.0038","","","0.0212","0.046","","","","","","0.485","","","","has coordinates","189213","2020-10-21","18:00:00",""
"2103795","16.764","0.005","8.71","0.004","16.655","0.003","90","","117.52","0.02","90","","2156.7","1.3","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Tetrabromo-bis(N,N,N',N'-tetramethylurea)-uranium(iv)","","- C10 Br4 N4 O2 U -","- C10 H24 Br4 N4 O2 U -","- C40 H96 Br16 N16 O8 U4 -","4","0.5","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.7107","MoKα","","0.0046","0.0044","","","0.0211","0.0326","","","","","","0.388","","","","has coordinates","189213","2020-10-21","18:00:00",""
"2103796","20.244","0.004","10.714","0.002","27.238","0.005","90","","102.76","0.03","90","","5762","2","293","2","293","2","","","","","","","","6","I 1 2/a 1","-I 2ya","15","","(2,6-bis((Di-t-butylphosphino)methyl)phenoxy)-trifluoroacetato-palladium(ii)","","- C26 H43 F3 O3 P2 Pd -","- C26 H43 F3 O3 P2 Pd -","- C208 H344 F24 O24 P16 Pd8 -","8","1","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.7107","MoKα","","0.0145","0.0138","","","0.0509","0.0645","","","","","","0.639","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103797","33.99","0.004","9.5179","0.0013","29.467","0.004","90","","114.65","0.03","90","","8664","3","293","2","293","2","","","","","","","","5","I 1 2/a 1","-I 2ya","15","","trans-2-(alpha-Cumyl)cyclohexyl 2-(1,2-bis(benzyloxy)ethyl)-5-(tri-isopropylsily l)-2,3-dihydro-4H-4-pyridone-1-carboxylate","","- C47 H63 N O6 Si -","- C47 H63 N O6 Si -","- C376 H504 N8 O48 Si8 -","8","1","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.7107","MoKα","","0.0341","0.0324","","","0.1198","0.2081","","","","","","1.13","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103798","11.361","0.006","8.303","0.005","8.987","0.005","90","","95.25","0.05","90","","844.2","0.8","293","2","293","2","","","","","","","","4","I 1 2/m 1","-I 2y","12","","bis(mu!2$-Ethane-1,2-dithiolato-S,S,S',S')-bis(ethene-1,2-dithiolato)- -technetium(iv)","","- C8 H12 S8 Tc2 -","- C8 H12 S8 Tc2 -","- C16 H24 S16 Tc4 -","2","0.25","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.7107","MoKα","","0.0116","0.0102","","","0.0336","0.0647","","","","","","0.423","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103799","15.197","0.006","9.042","0.003","18.559","0.009","90","","108.02","0.04","90","","2425.1","1.8","293","2","293","2","","","","","","","","6","I 1 a 1","I -2ya","9","","(eta$3!-Allyl)-(N,N'-dimethyl-2-(diphenylphosphanyl)aniline-N,P)-palladium(ii) hexafluorophosphate","","- C23 H25 F6 N P2 Pd -","- C23 H25 F6 N P2 Pd -","- C92 H100 F24 N4 P8 Pd4 -","4","1","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.7107","MoKα","","0.009","0.0086","","","0.0275","0.0319","","","","","","0.156","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103800","10.983","0.005","16.96","0.006","9.058","0.004","90","","98.03","0.07","90","","1670.7","1.2","293","2","293","2","","","","","","","","6","P 1 21/m 1","-P 2yb","11","","Tetra-aqua-(14-methyl-2,5,8-trioxa-11,14,17-triaza-1$2!,9$2!-dihydroxy- -1,9(1,3)-dibenzenacyclo-octadecaphane-10,17-diene)-cerium(iii) trichloride monohydrate","","- C46 H78 Ce2 Cl6 N6 O20 -","- C46 Ce2 Cl6 N6 O20 -","- C46 Ce2 Cl6 N6 O20 -","1","0.25","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.71073","MoKα","","0.0653","0.065","","","0.1625","0.1628","","","","","","1.173","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103801","10.87","0.005","16.785","0.006","9.046","0.004","90","","97.91","0.08","90","","1634.8","1.2","293","2","293","2","","","","","","","","6","P 1 21/m 1","-P 2yb","11","","Tetra-aqua-(14-methyl-2,5,8-trioxa-11,14,17-triaza-1$2!,9$2!-dihydroxy- -1,9(1,3)-dibenzenacyclo-octadecaphane-10,17-diene)-dysprosium(iii) trichloride monohydrate","","- C46 H78 Cl6 Dy2 N6 O20 -","- C46 Cl6 Dy2 N6 O20 -","- C46 Cl6 Dy2 N6 O20 -","1","0.25","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.71073","MoKα","","0.0458","0.0455","","","0.1286","0.1288","","","","","","1.2","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103802","10.679","0.005","18.263","0.007","10.973","0.005","90","","117.68","0.05","90","","1895.2","1.7","293","2","293","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","Chloro-tris(2,2,6,6-tetramethyl-3,5-heptanedionato)-zirconium(iv)","","- C33 H57 Cl O6 Zr -","- C33 H3 Cl O6 Zr -","- C66 H6 Cl2 O12 Zr2 -","2","0.5","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.71073","MoKα","","0.2218","0.2207","","","0.3946","0.3953","","","","","","0.743","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103803","15.42","0.03","11.66","0.02","7.21","0.01","90","","97.31","0.04","90","","1286","4","293","2","293","2","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","Pyridinium hexachloro-antimony(v)","","- C5 H6 Cl6 N Sb -","- C5 Cl6 N Sb -","- C20 Cl24 N4 Sb4 -","4","1","AN0613","Clemente, Dore Augusto; Marzotto, Armando","22 Space-group changes","Acta Crystallographica Section B","2003","59","1","43","50","10.1107/S0108768102022668","","","0.71073","MoKα","","0.0614","0.0613","","","0.1668","0.1668","","","","","","1.345","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103804","20.3011","0.0017","6.7692","0.0005","8.0158","0.0006","90","","90","","90","","1101.55","0.15","150","1","150","1","","","","","","","","5","P c a 21","P 2c -2ac","29","","1,4-Diazabicyclo[2.2.2]octane‒phosphonoacetic acid (1/1)","","- C8 H17 N2 O5 P -","- C8 H17 N2 O5 P -","- C32 H68 N8 O20 P4 -","4","1","BM0057","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Zakaria, Choudhury M.; Glidewell, Christopher","Phosphonoacetic acid as a building block in supramolecular chemistry: salts with organic polyamines","Acta Crystallographica Section B","2003","59","1","87","99","10.1107/S010876810201858X","","","0.71073","MoKα","","0.0834","0.055","","","0.1239","0.1409","","","","","","1.024","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103805","4.6225","0.0002","17.2421","0.0006","15.6529","0.0007","90","","95.719","0.0015","90","","1241.35","0.09","150","1","150","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","4,4'-Bipyridyl‒phosphonoacetic acid (1/1)","","- C12 H13 N2 O5 P -","- C12 H13 N2 O5 P -","- C48 H52 N8 O20 P4 -","4","1","BM0057","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Zakaria, Choudhury M.; Glidewell, Christopher","Phosphonoacetic acid as a building block in supramolecular chemistry: salts with organic polyamines","Acta Crystallographica Section B","2003","59","1","87","99","10.1107/S010876810201858X","","","0.71073","MoKα","","0.0576","0.0393","","","0.0929","0.1018","","","","","","1.032","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103806","11.7486","0.0003","13.3913","0.0004","13.8206","0.0005","96.926","0.0017","109.414","0.0016","105.483","0.0015","1923.2","0.11","150","1","150","1","","","","","","","","5","P -1","-P 1","2","","1,3-trimethylenedipiperidine‒phosphonoacetic acid (1/1) methanol/water solvate","","- C30.7 H68 N4 O12.3 P2 -","- C30.703 H62 N4 O12.279 P2 -","- C61.406 H124 N8 O24.558 P4 -","2","1","BM0057","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Zakaria, Choudhury M.; Glidewell, Christopher","Phosphonoacetic acid as a building block in supramolecular chemistry: salts with organic polyamines","Acta Crystallographica Section B","2003","59","1","87","99","10.1107/S010876810201858X","","","0.71073","MoKα","","0.135","0.0796","","","0.1965","0.2279","","","","","","1.03","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103807","8.7219","0.0002","9.8947","0.0001","9.9343","0.0002","62.511","0.0009","85.68","0.0008","67.191","0.0009","695.42","0.02","150","1","150","1","","","","","","","","5","P -1","-P 1","2","","meso-5,5,7,12,12,14-Hexa-C-methyl-1,4,8,11- tetraazacyclotetradecane‒phosphonoacetic acid (1/2)","","- C20 H46 N4 O10 P2 -","- C20 H46 N4 O10 P2 -","- C20 H46 N4 O10 P2 -","1","0.5","BM0057","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Zakaria, Choudhury M.; Glidewell, Christopher","Phosphonoacetic acid as a building block in supramolecular chemistry: salts with organic polyamines","Acta Crystallographica Section B","2003","59","1","87","99","10.1107/S010876810201858X","","","0.71073","MoKα","","0.0426","0.036","","","0.0939","0.0979","","","","","","1.05","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103808","7.0706","0.0002","10.65","0.0003","10.702","0.0004","115.869","0.0013","98.812","0.0015","104.004","0.0013","671.96","0.04","150","1","150","1","","","","","","","","5","P -1","-P 1","2","","2,2'-Dipyridylamine‒phosphonoacetic acid (1/1)","","- C12 H14 N3 O5 P -","- C12 H13.916 N3 O5 P -","- C24 H27.832 N6 O10 P2 -","2","1","BM0057","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Zakaria, Choudhury M.; Glidewell, Christopher","Phosphonoacetic acid as a building block in supramolecular chemistry: salts with organic polyamines","Acta Crystallographica Section B","2003","59","1","87","99","10.1107/S010876810201858X","","","0.71073","MoKα","","0.0549","0.0407","","","0.1021","0.11","","","","","","1.07","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103809","8.8501","0.0003","15.1862","0.0006","7.3741","0.0003","90","","90.761","0.002","90","","990.99","0.07","150","1","150","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1,2-Bis(4'-pyridyl)ethane‒phosphonoacetic acid (1/2)","","- C16 H22 N2 O10 P2 -","- C16 H22 N2 O10 P2 -","- C32 H44 N4 O20 P4 -","2","0.5","BM0057","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Zakaria, Choudhury M.; Glidewell, Christopher","Phosphonoacetic acid as a building block in supramolecular chemistry: salts with organic polyamines","Acta Crystallographica Section B","2003","59","1","87","99","10.1107/S010876810201858X","","","0.71073","MoKα","","0.0478","0.0382","","","0.0969","0.1025","","","","","","1.064","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103810","27.19","0.02","27.19","0.02","11.02","0.01","90","","90","","120","","7056","10","293","2","293","","","","","","","","","3","R -3 :H","-R 3","148","Dianins compound-formic acid","[4-p-hydroxyphenyl-2,2,4-trimethylchroman]-formic acid","","- C55 H62 O8 -","- C55 H61.998 O7.998 -","- C330 H371.988 O47.988 -","6","0.333333","BM0059","Small, Ronald W. H.","An X-ray diffraction study of partially ordered electron density in clathrates of Dianin's compound that include simple carboxylic acids","Acta Crystallographica Section B","2003","59","1","141","148","10.1107/S0108768102022395","","","0.7107","MoKα","","0.068","0.052","","","0.052","0.082","","","","","","1.15","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103811","27.19","0.02","27.19","0.02","11.06","0.01","90","","90","","120","","7081","10","293","2","293","2","","","","","","","","3","R -3 :H","-R 3","148","Dianins compound-formic acid","[4-p-hydroxyphenyl-2,2,4-trimethylchroman]-acetic acid","","- C56 H64 O8 -","- C57 H62.997 O7.998 -","- C342 H377.982 O47.988 -","6","0.333333","BM0059","Small, Ronald W. H.","An X-ray diffraction study of partially ordered electron density in clathrates of Dianin's compound that include simple carboxylic acids","Acta Crystallographica Section B","2003","59","1","141","148","10.1107/S0108768102022395","","","0.7107","MoKα","","0.074","0.064","","","0.068","0.082","","","","","","1.45","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103812","27.24","0.02","27.24","0.02","10.96","0.01","90","","90","","120","","7043","10","293","2","293","2","","","","","","","","3","R -3 :H","-R 3","148","Dianins compound-propionic acid","[4-p-hydroxyphenyl-2,2,4-trimethylchroman]-propionic acid","","- C111 H126 O14 -","- C111.006 H120 O14.004 -","- C333.018 H360 O42.012 -","3","0.166667","BM0059","Small, Ronald W. H.","An X-ray diffraction study of partially ordered electron density in clathrates of Dianin's compound that include simple carboxylic acids","Acta Crystallographica Section B","2003","59","1","141","148","10.1107/S0108768102022395","","","0.7107","MoKα","","0.084","0.061","","","0.058","0.092","","","","","","1.23","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103813","27.26","0.02","27.26","0.02","11","0.01","90","","90","","120","","7079","10","293","2","293","2","","","","","","","","3","R -3 :H","-R 3","148","Dianins compound-butyric acid","[4-p-hydroxyphenyl-2,2,4-trimethylchroman]-butyric acid","","- C112 H128 O14 -","- C112.008 H120 O14.004 -","- C336.024 H360 O42.012 -","3","0.166667","BM0059","Small, Ronald W. H.","An X-ray diffraction study of partially ordered electron density in clathrates of Dianin's compound that include simple carboxylic acids","Acta Crystallographica Section B","2003","59","1","141","148","10.1107/S0108768102022395","","","0.7107","MoKα","","0.072","0.053","","","0.052","0.052","","","","","","1.08","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103814","27.21","0.02","27.21","0.02","10.93","0.01","90","","90","","120","","7008","10","293","2","293","2","","","","","","","","3","R -3 :H","-R 3","148","Dianins compound-valeric acid","[4-p-hydroxyphenyl-2,2,4-trimethylchroman]-valeric acid","","- C113 H130 O14 -","- C113.01 H120 O14.004 -","- C339.03 H360 O42.012 -","3","0.166667","BM0059","Small, Ronald W. H.","An X-ray diffraction study of partially ordered electron density in clathrates of Dianin's compound that include simple carboxylic acids","Acta Crystallographica Section B","2003","59","1","141","148","10.1107/S0108768102022395","","","0.7107","MoKα","","0.078","0.07","","","0.051","0.053","","","","","","1.55","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103815","27.13","0.02","27.13","0.02","10.97","0.01","90","","90","","120","","6993","10","293","2","293","2","","","","","","","","3","R -3 :H","-R 3","148","Dianins compound-isobutyric acid","[4-p-hydroxyphenyl-2,2,4-trimethylchroman]-isobutyric acid","","- C112 H128 O14 -","- C112.008 H120 O14.004 -","- C336.024 H360 O42.012 -","3","0.166667","BM0059","Small, Ronald W. H.","An X-ray diffraction study of partially ordered electron density in clathrates of Dianin's compound that include simple carboxylic acids","Acta Crystallographica Section B","2003","59","1","141","148","10.1107/S0108768102022395","","","0.7107","MoKα","","0.078","0.066","","","0.061","0.057","","","","","","1.23","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103816","27.28","0.02","27.28","0.02","10.98","0.01","90","","90","","120","","7077","10","293","2","293","2","","","","","","","","3","R -3 :H","-R 3","148","Dianins compound-hexanoic acid","[4-p-hydroxyphenyl-2,2,4-trimethylchroman]-hexanoic acid","","- C114 H132 O14 -","- C114.012 H120 O14.004 -","- C342.036 H360 O42.012 -","3","0.166667","BM0059","Small, Ronald W. H.","An X-ray diffraction study of partially ordered electron density in clathrates of Dianin's compound that include simple carboxylic acids","Acta Crystallographica Section B","2003","59","1","141","148","10.1107/S0108768102022395","","","0.7107","MoKα","","0.084","0.076","","","0.051","0.055","","","","","","1.14","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103817","27.3","0.02","27.3","0.02","11.07","0.01","90","","90","","120","","7145","10","293","2","293","2","","","","","","","","3","R -3 :H","-R 3","148","Dianins compound-butyric acid","[4-p-hydroxyphenyl-2,2,4-trimethylchroman]-heptanoic acid","","- C115 H134 O14 -","- C115.014 H120 O14.004 -","- C345.042 H360 O42.012 -","3","0.166667","BM0059","Small, Ronald W. H.","An X-ray diffraction study of partially ordered electron density in clathrates of Dianin's compound that include simple carboxylic acids","Acta Crystallographica Section B","2003","59","1","141","148","10.1107/S0108768102022395","","","0.7107","MoKα","","0.071","0.058","","","0.058","0.058","","","","","","1.28","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103818","27.3","0.02","27.3","0.02","11.2","0.01","90","","90","","120","","7229","10","293","2","293","2","","","","","","","","3","R -3 :H","-R 3","148","Dianins compound-octanoicacid","[4-p-hydroxyphenyl-2,2,4-trimethylchroman]-octanoic acid","","- C116 H136 O14 -","- C116.016 H120 O14.004 -","- C348.048 H360 O42.012 -","3","0.166667","BM0059","Small, Ronald W. H.","An X-ray diffraction study of partially ordered electron density in clathrates of Dianin's compound that include simple carboxylic acids","Acta Crystallographica Section B","2003","59","1","141","148","10.1107/S0108768102022395","","","0.7107","MoKα","","0.139","0.094","","","0.085","0.085","","","","","","1.28","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103819","27.19","0.02","27.19","0.02","11.097","0.01","90","","90","","120","","7105","10","293","2","293","2","","","","","","","","4","R -3 :H","-R 3","148","Dianins compound-trifluoroacetic acid","[4-p-hydroxyphenyl-2,2,4-trimethylchroman]-trifluoroacetic acid","","- C56 H61 F3 O8 -","- C55.998 H60 F2.997 O7.998 -","- C335.988 H360 F17.982 O47.988 -","6","0.333333","BM0059","Small, Ronald W. H.","An X-ray diffraction study of partially ordered electron density in clathrates of Dianin's compound that include simple carboxylic acids","Acta Crystallographica Section B","2003","59","1","141","148","10.1107/S0108768102022395","","","0.7107","MoKα","","0.133","0.091","","","0.083","0.083","","","","","","1.81","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103820","21.499","0.004","5.0032","0.0014","33.542","0.005","90","","91.518","0.013","90","","3606.6","1.3","298","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C19 H20 Cl N O3 -","- C19 H20 Cl N O3 -","- C152 H160 Cl8 N8 O24 -","8","1","BM0063","Ohba, Shigeru; Ito, Yoshikatsu","Single-crystal-to-single-crystal photodimerization of 4-chlorocinnamoyl-<i>O</i>,<i>O</i>'-dimethyldopamine","Acta Crystallographica Section B","2003","59","1","149","155","10.1107/S0108768102022760","","","0.7107","MoKα","","","0.1417","","","","0.2768","","","","","","2.032","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103821","21.15","0.004","4.9724","0.001","33.62","0.005","90","","91.298","0.014","90","","3534.8","1.1","297","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C19 H20 Cl N O3 -","- C19 H20 Cl N O3 -","- C152 H160 Cl8 N8 O24 -","8","1","BM0063","Ohba, Shigeru; Ito, Yoshikatsu","Single-crystal-to-single-crystal photodimerization of 4-chlorocinnamoyl-<i>O</i>,<i>O</i>'-dimethyldopamine","Acta Crystallographica Section B","2003","59","1","149","155","10.1107/S0108768102022760","","","0.7107","MoKα","","","0.0573","","","","0.1578","","","","","","1.077","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103822","20.835","0.003","4.9657","0.001","33.352","0.003","90","","92.166","0.009","90","","3448.1","0.9","297","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C38 H40 Cl2 N2 O6 -","- C38 H40 Cl2 N2 O6 -","- C152 H160 Cl8 N8 O24 -","4","0.5","BM0063","Ohba, Shigeru; Ito, Yoshikatsu","Single-crystal-to-single-crystal photodimerization of 4-chlorocinnamoyl-<i>O</i>,<i>O</i>'-dimethyldopamine","Acta Crystallographica Section B","2003","59","1","149","155","10.1107/S0108768102022760","","","0.7107","MoKα","","","0.0427","","","","0.1252","","","","","","0.99","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103823","21.233","0.005","4.9827","0.0014","33.664","0.005","90","","91.313","0.014","90","","3560.6","1.4","297","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C19 H20 Cl N O3 -","- C19 H20 Cl N O3 -","- C152 H160 Cl8 N8 O24 -","8","1","BM0063","Ohba, Shigeru; Ito, Yoshikatsu","Single-crystal-to-single-crystal photodimerization of 4-chlorocinnamoyl-<i>O</i>,<i>O</i>'-dimethyldopamine","Acta Crystallographica Section B","2003","59","1","149","155","10.1107/S0108768102022760","","","0.7107","MoKα","","","0.0535","","","","0.1599","","","","","","1.037","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103824","21.21","0.004","4.9818","0.0012","33.657","0.004","90","","91.313","0.012","90","","3555.4","1.2","298","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C19 H20 Cl N O3 -","- C19 H20 Cl N O3 -","- C152 H160 Cl8 N8 O24 -","8","1","BM0063","Ohba, Shigeru; Ito, Yoshikatsu","Single-crystal-to-single-crystal photodimerization of 4-chlorocinnamoyl-<i>O</i>,<i>O</i>'-dimethyldopamine","Acta Crystallographica Section B","2003","59","1","149","155","10.1107/S0108768102022760","","","0.7107","MoKα","","","0.0531","","","","0.1901","","","","","","0.935","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103825","21.195","0.003","4.9784","0.0011","33.646","0.004","90","","91.292","0.01","90","","3549.3","1","298","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C19 H20 Cl N O3 -","- C19 H20 Cl N O3 -","- C152 H160 Cl8 N8 O24 -","8","1","BM0063","Ohba, Shigeru; Ito, Yoshikatsu","Single-crystal-to-single-crystal photodimerization of 4-chlorocinnamoyl-<i>O</i>,<i>O</i>'-dimethyldopamine","Acta Crystallographica Section B","2003","59","1","149","155","10.1107/S0108768102022760","","","0.7107","MoKα","","","0.0528","","","","0.1945","","","","","","0.927","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103826","21.18","0.004","4.977","0.0012","33.642","0.004","90","","91.29","0.011","90","","3545.4","1.2","298","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C19 H20 Cl N O3 -","- C19 H20 Cl N O3 -","- C152 H160 Cl8 N8 O24 -","8","1","BM0063","Ohba, Shigeru; Ito, Yoshikatsu","Single-crystal-to-single-crystal photodimerization of 4-chlorocinnamoyl-<i>O</i>,<i>O</i>'-dimethyldopamine","Acta Crystallographica Section B","2003","59","1","149","155","10.1107/S0108768102022760","","","0.7107","MoKα","","","0.0516","","","","0.201","","","","","","0.928","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103827","9.4157","0.0019","26.124","0.005","7.2034","0.0014","90","","90","","90","","1771.9","0.6","286","1","286","1","","","","","","","","4","B m m b","-B 2b 2","63","urotropin azelate","","","- C15 H28 N4 O4 -","- C15 H28 N4 O4 -","- C60 H112 N16 O16 -","4","0.25","LC0055","Bonin, Michel; Welberry, T. Richard; Hostettler, Marc; Gardon, Manuel; Birkedal, Henrik; Chapuis, Gervais; Möckli, Pedro; Ogle, Craig A.; Schenk, Kurt J.","Urotropin azelate: a rather unwilling co-crystal","Acta Crystallographica Section B","2003","59","1","72","86","10.1107/S0108768102022164","","","0.71073","MoKα","","0.0674","0.0407","","","0.1076","0.1263","","","","","","0.912","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103828","15.387","0.005","22.673","0.008","24.381","0.004","90","","90","","90","","8506","4","100","2","100","2","","","","","","","","8","P 21 21 21","P 2ac 2ab","19","","","","- C62 H104 Cl2 Co Li2 N14 O24 P -","- C62 H100 Cl2 Co Li2 N14 O24 P -","- C248 H400 Cl8 Co4 Li8 N56 O96 P4 -","4","1","NA0139","Garau, Gianpiero; Geremia, Silvano; Marzilli, Luigi G.; Nardin, Giorgio; Randaccio, Lucio; Tauzher, Giovanni","Crystal chemistry and binding of NO~2~, SCN and SeCN to Co in cobalamins","Acta Crystallographica Section B","2003","59","1","51","59","10.1107/S0108768102019353","","","0.8","synchrotron","","0.1211","0.1043","","","0.2873","0.306","","","","","","1.21","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103829","15.912","0.005","22.18","0.008","24.725","0.004","90","","90","","90","","8726","4","100","2","100","2","","","","","","","","8","P 21 21 21","P 2ac 2ab","19","","","","- C62 H101.4 Cl Co N14 Na O22.7 P -","- C62 H99.4 Cl Co N14 Na O22.7 P -","- C248 H397.6 Cl4 Co4 N56 Na4 O90.8 P4 -","4","1","NA0139","Garau, Gianpiero; Geremia, Silvano; Marzilli, Luigi G.; Nardin, Giorgio; Randaccio, Lucio; Tauzher, Giovanni","Crystal chemistry and binding of NO~2~, SCN and SeCN to Co in cobalamins","Acta Crystallographica Section B","2003","59","1","51","59","10.1107/S0108768102019353","","","0.8","synchrotron","","0.1297","0.1207","","","0.3217","0.3363","","","","","","1.527","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2103830","15.683","0.015","22.61","0.02","25.1","0.03","90","","90","","90","","8900","16","100","2","100","2","","","","","","","","7","P 21 21 21","P 2ac 2ab","19","","","","- C68.1 H116.2 Co N14 O24.7 P S -","- C68.1 H108 Co N14 O24.7 P S -","- C272.4 H432 Co4 N56 O98.8 P4 S4 -","4","1","NA0139","Garau, Gianpiero; Geremia, Silvano; Marzilli, Luigi G.; Nardin, Giorgio; Randaccio, Lucio; Tauzher, Giovanni","Crystal chemistry and binding of NO~2~, SCN and SeCN to Co in cobalamins","Acta Crystallographica Section B","2003","59","1","51","59","10.1107/S0108768102019353","","","0.71","synchrotron","","0.0762","0.0714","","","0.1976","0.2035","","","","","","1.037","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103831","15.66","0.015","22.7","0.03","24.96","0.03","90","","90","","90","","8873","18","100","2","100","2","","","","","","","","7","P 21 21 21","P 2ac 2ab","19","","","","- C66 H116 Co N14 O26 P Se -","- C66 H110 Co N14 O26 P Se -","- C264 H440 Co4 N56 O104 P4 Se4 -","4","1","NA0139","Garau, Gianpiero; Geremia, Silvano; Marzilli, Luigi G.; Nardin, Giorgio; Randaccio, Lucio; Tauzher, Giovanni","Crystal chemistry and binding of NO~2~, SCN and SeCN to Co in cobalamins","Acta Crystallographica Section B","2003","59","1","51","59","10.1107/S0108768102019353","","","0.71","synchrotron","","0.0967","0.0876","","","0.2467","0.2563","","","","","","1.037","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103832","5.7958","0.0003","9.4489","0.0006","9.6031","0.0007","86.787","0.003","73.01","0.003","76.986","0.003","490.01","0.05","150","1","150","1","","","","","","","","4","P -1","-P 1","2","","1,2-Bis(4-pyridyl)ethane‒maleic acid (1/2)","","- C20 H20 N2 O8 -","- C20 H20 N2 O8 -","- C20 H20 N2 O8 -","1","0.5","NA0143","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Salts of maleic and fumaric acids with organic polyamines: comparison of isomeric acids as building blocks in supramolecular chemistry","Acta Crystallographica Section B","2003","59","1","100","117","10.1107/S0108768102020219","","","0.71073","MoKα","","0.0646","0.0428","","","0.1074","0.1209","","","","","","1.026","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103833","24.037","0.0016","6.7434","0.0006","11.4388","0.001","90","","115.996","0.004","90","","1666.5","0.2","150","1","150","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","4,4'-Bipyridyl‒maleic acid (1/2)","","- C18 H16 N2 O8 -","- C18 H16 N2 O8 -","- C72 H64 N8 O32 -","4","0.5","NA0143","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Salts of maleic and fumaric acids with organic polyamines: comparison of isomeric acids as building blocks in supramolecular chemistry","Acta Crystallographica Section B","2003","59","1","100","117","10.1107/S0108768102020219","","","0.71073","MoKα","","0.0667","0.0437","","","0.106","0.1189","","","","","","1.03","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103834","8.0021","0.0004","8.7178","0.0004","10.8497","0.0004","106.257","0.003","109.127","0.003","98.662","0.002","661.55","0.06","150","1","150","1","","","","","","","","4","P -1","-P 1","2","","2,2'-Dipyridylamine‒fumaric acid (1/1)","","- C14 H13 N3 O4 -","- C14 H13 N3 O4 -","- C28 H26 N6 O8 -","2","1","NA0143","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Salts of maleic and fumaric acids with organic polyamines: comparison of isomeric acids as building blocks in supramolecular chemistry","Acta Crystallographica Section B","2003","59","1","100","117","10.1107/S0108768102020219","","","0.71073","MoKα","","0.08","0.0455","","","0.1125","0.1298","","","","","","1.049","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103835","20.1118","0.0009","6.4737","0.0004","12.5409","0.0007","90","","115.07","0.002","90","","1478.97","0.14","150","1","150","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","1,4-Diazabicyclo[2.2.2]octane‒fumaric acid (1/2)","","- C14 H20 N2 O8 -","- C14 H20 N2 O8 -","- C56 H80 N8 O32 -","4","0.5","NA0143","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Salts of maleic and fumaric acids with organic polyamines: comparison of isomeric acids as building blocks in supramolecular chemistry","Acta Crystallographica Section B","2003","59","1","100","117","10.1107/S0108768102020219","","","0.71073","MoKα","","0.0833","0.0553","","","0.136","0.1556","","","","","","1.032","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103836","3.804","0.0002","8.8743","0.0005","9.8764","0.0006","109.757","0.002","97.246","0.003","96.813","0.003","306.6","0.03","150","1","150","1","","","","","","","","4","P -1","-P 1","2","","4,4'-Bipyridyl‒fumaric acid (1/1)","","- C14 H12 N2 O4 -","- C14 H12 N2 O4 -","- C14 H12 N2 O4 -","1","0.5","NA0143","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Salts of maleic and fumaric acids with organic polyamines: comparison of isomeric acids as building blocks in supramolecular chemistry","Acta Crystallographica Section B","2003","59","1","100","117","10.1107/S0108768102020219","","","0.71073","MoKα","","0.0572","0.0434","","","0.1139","0.125","","","","","","1.049","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103837","9.6845","0.0002","8.8805","0.0002","12.5886","0.0002","90","","100.07","0.0015","90","","1065.98","0.04","150","1","150","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1,4-Diazabicyclo[2.2.2]octane‒fumaric acid (1/1)","","- C10 H16 N2 O4 -","- C10 H16 N2 O4 -","- C40 H64 N8 O16 -","4","1","NA0143","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Salts of maleic and fumaric acids with organic polyamines: comparison of isomeric acids as building blocks in supramolecular chemistry","Acta Crystallographica Section B","2003","59","1","100","117","10.1107/S0108768102020219","","","0.71073","MoKα","","0.055","0.044","","","0.1148","0.1235","","","","","","1.047","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103838","21.0296","0.0014","4.7456","0.0003","16.6875","0.0011","90","","118.394","0.003","90","","1465.03","0.17","150","1","150","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","1,2-Bis(4-pyridyl)ethane‒fumaric acid (1/1)","","- C16 H16 N2 O4 -","- C16 H16 N2 O4 -","- C64 H64 N8 O16 -","4","0.5","NA0143","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Salts of maleic and fumaric acids with organic polyamines: comparison of isomeric acids as building blocks in supramolecular chemistry","Acta Crystallographica Section B","2003","59","1","100","117","10.1107/S0108768102020219","","","0.71073","MoKα","","0.0611","0.0444","","","0.114","0.123","","","","","","1.057","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103839","22.4349","0.0015","4.6045","0.0003","17.1156","0.0012","90","","116.465","0.003","90","","1582.79","0.19","150","1","150","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","4,4'-trimethylenedipyridine‒fumaric acid (1/1)","","- C17 H18 N2 O4 -","- C17 H18 N2 O4 -","- C68 H72 N8 O16 -","4","0.5","NA0143","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Salts of maleic and fumaric acids with organic polyamines: comparison of isomeric acids as building blocks in supramolecular chemistry","Acta Crystallographica Section B","2003","59","1","100","117","10.1107/S0108768102020219","","","0.71073","MoKα","","0.0961","0.0686","","","0.1698","0.1926","","","","","","1.047","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103840","11.566","0.002","5.4392","0.0011","14.334","0.003","90","","99.03","0.03","90","","890.6","0.3","150","1","150","1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2,2'-Dipyridylamine‒maleic acid (1/2)","","- C18 H17 N3 O8 -","- C18 H17 N3 O8 -","- C36 H34 N6 O16 -","2","0.5","NA0143","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Salts of maleic and fumaric acids with organic polyamines: comparison of isomeric acids as building blocks in supramolecular chemistry","Acta Crystallographica Section B","2003","59","1","100","117","10.1107/S0108768102020219","","","0.71073","MoKα","","0.0978","0.0686","","","0.1508","0.1622","","","","","","1.207","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103841","6.2877","0.0002","15.9241","0.0006","11.3315","0.0005","90","","93.8556","0.0013","90","","1132.01","0.07","150","1","150","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Hexamethylenetetramine‒fumaric acid‒succinic acid (1/0.726/0.224)","","- C10 H16.548 N4 O4 -","- C10 H16.548 N4 O4 -","- C40 H66.192 N16 O16 -","4","1","NA0143","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Salts of maleic and fumaric acids with organic polyamines: comparison of isomeric acids as building blocks in supramolecular chemistry","Acta Crystallographica Section B","2003","59","1","100","117","10.1107/S0108768102020219","","","0.71073","MoKα","","0.0916","0.0566","","","0.1427","0.1637","","","","","","1.038","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103842","23.9702","0.0006","3.7416","0.0001","14.8372","0.0004","90","","90","","90","","1330.7","0.06","150","1","150","1","","","","","","","","4","P c a 21","P 2c -2ac","29","","2,2'-Bipyridyl‒fumaric acid (1/1)","","- C14 H12 N2 O4 -","- C14 H12 N2 O4 -","- C56 H48 N8 O16 -","4","1","NA0143","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Salts of maleic and fumaric acids with organic polyamines: comparison of isomeric acids as building blocks in supramolecular chemistry","Acta Crystallographica Section B","2003","59","1","100","117","10.1107/S0108768102020219","","","0.71073","MoKα","","0.0395","0.0322","","","0.0774","0.0823","","","","","","1.033","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103843","7.7206","0.0003","11.6677","0.0005","12.583","0.0005","90","","105.653","0.002","90","","1091.46","0.08","150","1","150","1","","","","","","","","3","P 1 21 1","P 2yb","4","","(1R,3S)-Camphoric acid","","- C10 H16 O4 -","- C10 H16 O4 -","- C40 H64 O16 -","4","2","NA0144","Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","(1<i>R</i>,3<i>S</i>)-Camphoric acid as a building block in supramolecular chemistry: adducts with organic polyamines","Acta Crystallographica Section B","2003","59","1","118","131","10.1107/S0108768102022358","","","0.71073","MoKα","","0.0555","0.04","","","0.097","0.1053","","","","","","1.046","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103844","6.7302","0.001","6.7302","0.001","34.345","0.007","90","","90","","120","","1347.3","0.4","150","1","150","1","","","","","","","","4","P 31 2 1","P 31 2""","152","","(1R,3S)-Camphoric acid‒4,4'-bipyridyl (1/1)","","- C20 H24 N2 O4 -","- C20 H24 N2 O4 -","- C60 H72 N6 O12 -","3","0.5","NA0144","Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","(1<i>R</i>,3<i>S</i>)-Camphoric acid as a building block in supramolecular chemistry: adducts with organic polyamines","Acta Crystallographica Section B","2003","59","1","118","131","10.1107/S0108768102022358","","","0.71073","MoKα","","0.0535","0.0382","","","0.0903","0.0972","","","","","","1.05","","","","has coordinates,has disorder,has Fobs","176432","2020-10-21","18:00:00",""
"2103845","8.5318","0.0002","10.3775","0.0002","23.3884","0.0005","99.819","0.0008","95.478","0.0008","90.787","0.0009","2030.18","0.08","150","1","150","1","","","","","","","","4","P 1","P 1","1","","(1R,3S)-Camphoric acid‒1,2-bis(4-pyridyl)ethane (1/1)","","- C22 H28 N2 O4 -","- C22 H27.9938 N2 O4 -","- C88 H111.975 N8 O16 -","4","4","NA0144","Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","(1<i>R</i>,3<i>S</i>)-Camphoric acid as a building block in supramolecular chemistry: adducts with organic polyamines","Acta Crystallographica Section B","2003","59","1","118","131","10.1107/S0108768102022358","","","0.71073","MoKα","","0.0724","0.0494","","","0.1234","0.1377","","","","","","1.032","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103846","7.031","0.0003","11.252","0.0005","21.8177","0.0012","90","","90","","90","","1726.06","0.14","150","1","150","1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(1R,3S)-Camphoric acid‒1,4-diazabicyclo[2.2.2]octane‒water (1/1/1)","","- C16 H30 N2 O5 -","- C16 H30 N2 O5 -","- C64 H120 N8 O20 -","4","1","NA0144","Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","(1<i>R</i>,3<i>S</i>)-Camphoric acid as a building block in supramolecular chemistry: adducts with organic polyamines","Acta Crystallographica Section B","2003","59","1","118","131","10.1107/S0108768102022358","","","0.71073","MoKα","","0.0681","0.0503","","","0.1265","0.1386","","","","","","1.048","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103847","19.9172","0.0008","6.7515","0.0003","10.6272","0.0004","90","","90","","90","","1429.05","0.1","150","1","150","1","","","","","","","","4","P 21 21 2","P 2 2ab","18","","(1R,3S)-Camphoric acid‒hexamethylenetetramine (2/1)","","- C26 H44 N4 O8 -","- C26 H44 N4 O8 -","- C52 H88 N8 O16 -","2","0.5","NA0144","Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","(1<i>R</i>,3<i>S</i>)-Camphoric acid as a building block in supramolecular chemistry: adducts with organic polyamines","Acta Crystallographica Section B","2003","59","1","118","131","10.1107/S0108768102022358","","","0.71073","MoKα","","0.0408","0.0327","","","0.0757","0.0796","","","","","","1.023","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103848","19.1277","0.0004","7.5743","0.0006","10.692","0.0012","90","","90","","90","","1549","0.2","150","1","150","1","","","","","","","","4","P 21 21 2","P 2 2ab","18","","(1R,3S)-Camphoric acid‒piperazine (1/1)","","- C14 H26 N2 O4 -","- C14 H26 N2 O4 -","- C56 H104 N8 O16 -","4","1","NA0144","Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","(1<i>R</i>,3<i>S</i>)-Camphoric acid as a building block in supramolecular chemistry: adducts with organic polyamines","Acta Crystallographica Section B","2003","59","1","118","131","10.1107/S0108768102022358","","","0.71073","MoKα","","0.0786","0.0587","","","0.1409","0.1494","","","","","","1.201","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103849","13.573","0.0004","22.05","0.0008","6.8417","0.0002","90","","90","","90","","2047.62","0.11","150","1","150","1","","","","","","","","4","P 21 21 2","P 2 2ab","18","","(1R,3S)-Camphoric acid‒N,N'-dimethylpiperazine‒water (3/1/2)","","- C36 H66 N2 O14 -","- C36 H66 N2 O14 -","- C72 H132 N4 O28 -","2","0.5","NA0144","Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","(1<i>R</i>,3<i>S</i>)-Camphoric acid as a building block in supramolecular chemistry: adducts with organic polyamines","Acta Crystallographica Section B","2003","59","1","118","131","10.1107/S0108768102022358","","","0.71073","MoKα","","0.0584","0.0394","","","0.0898","0.0994","","","","","","1.02","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103850","17.317","0.001","15.598","0.001","16.385","0.001","90","","90","","109.477","0.004","4172.5","0.5","105","","105","","","","","","","","","3","P 1 1 21/n","-P 2n","14","Tert-butyl-tris(trimethylsilyl)silane","","","- C13 H36 Si4 -","- C16.6 Si4 -","- C132.8 Si32 -","8","2","OS0101","Wunschel, Markus; Dinnebier, Robert E.; Carlson, Stefan; Bernatowicz, Piotr; van Smaalen, Sander","Influence of the molecular structures on the high-pressure and low-temperature phase transitions of plastic crystals","Acta Crystallographica Section B","2003","59","1","60","71","10.1107/S0108768102021791","","","0.399828","synchrotron","","0.068","0.048","","","0.05","0.065","","","0.58","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103851","17.0089","0.0009","15.3159","0.0008","15.9325","0.0008","90","","90","","110.343","0.003","3891.6","0.4","105","","105","","","","","","","","","3","P 1 1 21/n","-P 2n","14","Di-tert-butyl-bis(trimethylsilyl)silane","","","- C14 H36 Si3 -","- C17.5999 Si3 -","- C140.799 Si24 -","8","2","OS0101","Wunschel, Markus; Dinnebier, Robert E.; Carlson, Stefan; Bernatowicz, Piotr; van Smaalen, Sander","Influence of the molecular structures on the high-pressure and low-temperature phase transitions of plastic crystals","Acta Crystallographica Section B","2003","59","1","60","71","10.1107/S0108768102021791","","","0.399828","synchrotron","","0.078","0.043","","","0.056","0.078","","","0.63","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103852","13.2645","0.0002","13.2645","0.0002","13.2645","0.0002","90","","90","","90","","2333.85","0.06","295","","295","","","","","","","","","3","F m -3 m","-F 4 2 3","225","Tert-butyl-tris(trimethylsilyl)silane","","","- C13 H36 Si4 -","- C13 H36 Si4 -","- C52 H144 Si16 -","4","0.0208333","OS0101","Wunschel, Markus; Dinnebier, Robert E.; Carlson, Stefan; Bernatowicz, Piotr; van Smaalen, Sander","Influence of the molecular structures on the high-pressure and low-temperature phase transitions of plastic crystals","Acta Crystallographica Section B","2003","59","1","60","71","10.1107/S0108768102021791","","","0.399828","synchrotron","","0.501","0.047","","","0.043","0.158","","","1.12","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103853","25.51","0.003","5.2248","0.0008","7.6494","0.0009","90","","90","","90","","1019.5","0.2","122.4","0.5","122.4","0.5","","","","","","","","3","P 21 21 2","P 2 2ab","18","","R-(+)-2-phenoxypropionic acid (n-alkanes)","","- C11 H10 O3 -","- C11 H10 O3 -","- C44 H40 O12 -","4","1","OS0103","Sørensen, Henning Osholm; Larsen, Sine","Hydrogen bonding in enantiomeric <i>versus</i> racemic mono-carboxylic acids; a case study of 2-phenoxypropionic acid","Acta Crystallographica Section B","2003","59","1","132","140","10.1107/S0108768102022085","","","1.54184","CuKα","","0.0414","0.0402","","","0.1175","0.1189","","","","","","1.131","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103854","8.5312","0.0015","4.8321","0.0008","10.125","0.002","90","","92.031","0.016","90","","417.13","0.13","122.4","0.5","122.4","0.5","","","","","","","","3","P 1 21 1","P 2yb","4","","R-(+)-2-phenoxypropionic acid","","- C9 H10 O3 -","- C9 H10 O3 -","- C18 H20 O6 -","2","1","OS0103","Sørensen, Henning Osholm; Larsen, Sine","Hydrogen bonding in enantiomeric <i>versus</i> racemic mono-carboxylic acids; a case study of 2-phenoxypropionic acid","Acta Crystallographica Section B","2003","59","1","132","140","10.1107/S0108768102022085","","","1.54184","CuKα","","0.0222","0.022","","","0.0583","0.0584","","","","","","1.047","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103855","28.781","0.003","5.2554","0.0008","10.9534","0.0015","90","","97.816","0.01","90","","1641.4","0.4","122.4","0.5","122.4","0.5","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","(±)-phenoxypropionic acid","","- C9 H10 O3 -","- C9 H10 O3 -","- C72 H80 O24 -","8","1","OS0103","Sørensen, Henning Osholm; Larsen, Sine","Hydrogen bonding in enantiomeric <i>versus</i> racemic mono-carboxylic acids; a case study of 2-phenoxypropionic acid","Acta Crystallographica Section B","2003","59","1","132","140","10.1107/S0108768102022085","","","1.5418","CuKα","","0.0332","0.0322","","","0.086","0.0871","","","","","","1.027","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103856","12.4566","0.0009","12.4566","0.0009","7.8698","0.0006","90","","90","","90","","1221.13","0.16","","","","","","","","","","","","4","X4bm","","","","","","- Ba0.39 Nb2 O6 Sr0.61 -","","","10","","SN0027","Woike, Theo; Petříček, Václav; Dušek, Michal; Hansen, Niels K.; Fertey, Pierre; Lecomte, Claude; Arakcheeva, Alla; Chapuis, Gervais; Imlau, Mirco; Pankrath, Rainer","The modulated structure of Ba~0.39~Sr~0.61~Nb~2~O~6~. I. Harmonic solution","Acta Crystallographica Section B","2003","59","1","28","35","10.1107/S0108768102021341","","","0.71069","MoKα","","0.0479","0.0479","","","0.0575","0.0575","","","","","","2.82","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103857","15.6537","0.0005","9.7357","0.0004","11.1975","0.0004","90","","90","","90.124","0.005","1706.49","0.11","293","","293","","","","","","","","","4","","","","Potassium indium double phosphate","","","- In K3 O8 P2 -","","","8","","SN0028","Arakcheeva, Alla; Chapuis, Gervais; Petříček, Vaclav; Dušek, Michal; Schönleber, Andreas","The incommensurate structure of K~3~In(PO~4~)~2~","Acta Crystallographica Section B","2003","59","1","17","27","10.1107/S0108768102021195","","","0.71073","MoKα","","0.0589","0.0589","","","0.0593","0.0593","","","","","","2.03","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103858","10.16","0.0003","10.4061","0.0003","14.5441","0.0005","90","","96.288","0.0012","90","","1528.44","0.08","150","1","150","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1,2-Bis(4'-pyridyl)ethene‒phosphonopropionic acid (1/1)","","- C30 H34 N4 O10 P2 -","- C30 H34 N4 O10 P2 -","- C60 H68 N8 O20 P4 -","2","0.5","BM0061","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Phosphonopropionic acid as a building block in supramolecular chemistry: salts with organic diamines","Acta Crystallographica Section B","2003","59","2","248","262","10.1107/S0108768102021237","","","0.71073","MoKα","","0.0487","0.0368","","","0.0905","0.0974","","","","","","1.039","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103859","18.7267","0.0011","22.6805","0.0011","7.0893","0.0004","90","","90","","90","","3011","0.3","150","1","150","1","","","","","","","","5","F m m 2","F 2 -2","42","","2,2'-Dipyridylamine‒phosphonopropionic acid‒water (1/1/1)","","- C13 H18 N3 O6 P -","- C13 H18 N3 O6 P -","- C104 H144 N24 O48 P8 -","8","0.5","BM0061","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Phosphonopropionic acid as a building block in supramolecular chemistry: salts with organic diamines","Acta Crystallographica Section B","2003","59","2","248","262","10.1107/S0108768102021237","","","0.71073","MoKα","","0.0592","0.0449","","","0.1016","0.1106","","","","","","1.035","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103860","10.6065","0.0003","7.9214","0.0002","12.8892","0.0004","90","","94.054","0.0012","90","","1080.22","0.05","150","1","150","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Piperazine‒phosphonopropionic acid (1/1)","","- C7 H17 N2 O5 P -","- C7 H17 N2 O5 P -","- C28 H68 N8 O20 P4 -","4","1","BM0061","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Phosphonopropionic acid as a building block in supramolecular chemistry: salts with organic diamines","Acta Crystallographica Section B","2003","59","2","248","262","10.1107/S0108768102021237","","","0.71073","MoKα","","0.0443","0.0343","","","0.0849","0.0908","","","","","","1.041","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103861","6.927","0.0002","20.6027","0.0005","8.0115","0.0002","90","","111.409","0.001","90","","1064.47","0.05","150","1","150","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","N,N'-Dimethylpiperazine‒phosphonopropionic acid‒water (1/2/2)","","- C12 H32 N2 O12 P2 -","- C12 H32 N2 O12 P2 -","- C24 H64 N4 O24 P4 -","2","0.5","BM0061","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Phosphonopropionic acid as a building block in supramolecular chemistry: salts with organic diamines","Acta Crystallographica Section B","2003","59","2","248","262","10.1107/S0108768102021237","","","0.71073","MoKα","","0.0473","0.0358","","","0.0866","0.0923","","","","","","1.046","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103862","11.3482","0.0005","6.7178","0.0003","17.7354","0.0007","90","","97.498","0.0018","90","","1340.5","0.1","150","1","150","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","4,4'-Bipyridyl‒phosphonopropionic acid (1/1)","","- C52 H60 N8 O20 P4 -","- C52 H60 N8 O20 P4 -","- C52 H60 N8 O20 P4 -","1","0.25","BM0061","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Phosphonopropionic acid as a building block in supramolecular chemistry: salts with organic diamines","Acta Crystallographica Section B","2003","59","2","248","262","10.1107/S0108768102021237","","","0.71073","MoKα","","0.0702","0.0418","","","0.105","0.1203","","","","","","1.033","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103863","7.5651","0.0003","8.6472","0.0003","9.0077","0.0004","72.634","0.0014","73.176","0.0015","87.386","0.002","537.79","0.04","150","1","150","1","","","","","","","","5","P -1","-P 1","2","","1,2-Bis(4'-pyridyl)ethane‒phosphonopropionic acid (1/2)","","- C18 H26 N2 O10 P2 -","- C18 H26 N2 O10 P2 -","- C18 H26 N2 O10 P2 -","1","0.5","BM0061","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Phosphonopropionic acid as a building block in supramolecular chemistry: salts with organic diamines","Acta Crystallographica Section B","2003","59","2","248","262","10.1107/S0108768102021237","","","0.71073","MoKα","","0.0386","0.0322","","","0.0812","0.0851","","","","","","1.057","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2103864","20.2229","0.0017","8.6162","0.0006","11.8812","0.0009","90","","90","","90","","2070.2","0.3","150","1","150","1","","","","","","","","5","P c a 21","P 2c -2ac","29","","2,6-Dimethylpiperazine‒phosphonopropionic acid‒methanol (1/2/0.34)","","- C12.34 H28 N2 O10.34 P2 -","- C12.337 H29.348 N2 O10.337 P2 -","- C49.348 H117.392 N8 O41.348 P8 -","4","1","BM0061","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","Phosphonopropionic acid as a building block in supramolecular chemistry: salts with organic diamines","Acta Crystallographica Section B","2003","59","2","248","262","10.1107/S0108768102021237","","","0.71073","MoKα","","0.0892","0.0639","","","0.1535","0.1684","","","","","","1.027","","","","has coordinates,has Fobs","194546","2020-10-21","18:00:00",""
"2103865","14.1257","0.0002","6.8799","0.0001","14.3121","0.0003","90","","105.078","0.001","90","","1343.01","0.04","","","","","","","","","","","","3","I 1 2/a 1","-I 2ya","15","manganese carbonyl","","","- C10 Mn2 O10 -","- C10 Mn2 O10 -","- C40 Mn8 O40 -","4","0.5","BS0019","Farrugia, Louis J.; Mallinson, Paul R.; Stewart, Brian","Experimental charge density in the transition metal complex Mn~2~(CO)~10~: a comparative study","Acta Crystallographica Section B","2003","59","2","234","247","10.1107/S0108768103000892","","","","MoKα","","0.0232","0.0214","","","0.0608","0.0616","","","","","","1.107","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103866","14.1257","0.0002","6.8799","0.0001","14.3121","0.0003","90","","105.078","0.001","90","","1343.01","0.04","","","","","","","","","","","","3","I 1 2/a 1","-I 2ya","15","","","","- C10 Mn2 O10 -","- C10 Mn2 O10 -","- C40 Mn8 O40 -","4","0.5","BS0019","Farrugia, Louis J.; Mallinson, Paul R.; Stewart, Brian","Experimental charge density in the transition metal complex Mn~2~(CO)~10~: a comparative study","Acta Crystallographica Section B","2003","59","2","234","247","10.1107/S0108768103000892","","","0.71073","MoKα","","0.0168","0.0135","","","","0.0157","","","","2.161","2.161","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103867","9.595","0.0015","9.595","0.0015","11.193","0.002","90","","90","","120","","892.4","0.3","293","2","293","2","","","","","","","","5","R 1 2/c 1","-C 2yc (x+y-16/3*z,-x+y+16/3*z,1/3*z)","15","","","","- Cu0.5 O3 Pt0.332 Ru0.168 Sr1.5 -","- Cu0.333333 O2 Pt0.221 Ru0.112 Sr -","- Cu6 O36 Pt3.978 Ru2.016 Sr18 -","18","","NA0140","Friese, Karen; Kienle, Lorenz; Duppel, Viola; Luo, Hongmei; Lin, Chengtian","Single-crystal X-ray diffraction and electron-microscopy study of multiple-twinned Sr~3~(Ru~0.336~,Pt~0.664~)CuO~6~","Acta Crystallographica Section B","2003","59","2","182","189","10.1107/S0108768102023510","","","0.71073","MoKα","","0.084","0.057","","0.05","0.05","","","","","","","","","","","has coordinates,has Fobs","203414","2020-10-21","18:00:00",""
"2103868","7.1122","0.0002","7.3873","0.0002","23.3867","0.0007","90","","90","","90","","1228.74","0.06","120","2","120","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","2-Amino-6-benzyloxy-4-(N-methylamino)-5-nitrosopyrimidine","","- C12 H13 N5 O2 -","- C12 H13 N5 O2 -","- C48 H52 N20 O8 -","4","1","NA0145","Melguizo, Manuel; Quesada, Antonio; Low, John N.; Glidewell, Christopher","Supramolecular structures of <i>N</i>^4^-substituted 2,4-diamino-6-benzyloxy-5-nitrosopyrimidines","Acta Crystallographica Section B","2003","59","2","263","276","10.1107/S0108768103002477","","","0.71073","MoKα","","0.0567","0.0392","","","0.0843","0.0902","","","","","","1.091","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103869","7.6146","0.0002","13.7686","0.0004","16.1215","0.0005","90","","116.618","0.0015","90","","1511.08","0.08","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2-Amino-6-benzyloxy-4-(N-butylamino)-5-nitrosopyrimidine","","- C15 H19 N5 O2 -","- C15 H19 N5 O2 -","- C60 H76 N20 O8 -","4","1","NA0145","Melguizo, Manuel; Quesada, Antonio; Low, John N.; Glidewell, Christopher","Supramolecular structures of <i>N</i>^4^-substituted 2,4-diamino-6-benzyloxy-5-nitrosopyrimidines","Acta Crystallographica Section B","2003","59","2","263","276","10.1107/S0108768103002477","","","0.71073","MoKα","","0.0659","0.0453","","","0.1091","0.1198","","","","","","1.035","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103870","7.3567","0.0004","7.7784","0.0004","21.4725","0.0014","92","0.002","99.84","0.002","108.76","0.002","1141.01","0.11","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","2-Amino-6-benzyloxy-4-(N-dodecylamino)-5-nitrosopyrimidine","","- C23 H35 N5 O2 -","- C23 H35 N5 O2 -","- C46 H70 N10 O4 -","2","1","NA0145","Melguizo, Manuel; Quesada, Antonio; Low, John N.; Glidewell, Christopher","Supramolecular structures of <i>N</i>^4^-substituted 2,4-diamino-6-benzyloxy-5-nitrosopyrimidines","Acta Crystallographica Section B","2003","59","2","263","276","10.1107/S0108768103002477","","","0.71073","MoKα","","0.0877","0.0521","","","0.1229","0.1397","","","","","","1.012","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103871","8.2656","0.0005","10.6077","0.0006","10.6743","0.0007","64.841","0.004","71.021","0.003","87.275","0.005","796.56","0.09","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","2-amino-6-benzyloxy-4-(N-cyclohexylamino)-5-nitrosopyrimidine","","- C17 H21 N5 O2 -","- C17 H21 N5 O2 -","- C34 H42 N10 O4 -","2","1","NA0145","Melguizo, Manuel; Quesada, Antonio; Low, John N.; Glidewell, Christopher","Supramolecular structures of <i>N</i>^4^-substituted 2,4-diamino-6-benzyloxy-5-nitrosopyrimidines","Acta Crystallographica Section B","2003","59","2","263","276","10.1107/S0108768103002477","","","0.71073","MoKα","","0.1895","0.0626","","","0.1122","0.1461","","","","","","0.95","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103872","4.7622","0.0003","5.8123","0.0004","13.5635","0.0011","79.851","0.002","87.346","0.002","89.692","0.005","369.16","0.05","120","2","120","2","","","","","","","","4","P 1","P 1","1","","2-Amino-6-benzyloxy-4-(N-phenylamino)-5-nitrosopyrimidine","","- C17 H15 N5 O2 -","- C17 H15 N5 O2 -","- C17 H15 N5 O2 -","1","1","NA0145","Melguizo, Manuel; Quesada, Antonio; Low, John N.; Glidewell, Christopher","Supramolecular structures of <i>N</i>^4^-substituted 2,4-diamino-6-benzyloxy-5-nitrosopyrimidines","Acta Crystallographica Section B","2003","59","2","263","276","10.1107/S0108768103002477","","","0.71073","MoKα","","0.0744","0.051","","","0.1157","0.1362","","","","","","1.044","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103873","28.3925","0.0006","8.1627","0.0003","15.154","0.0005","90","","121.97","0.0013","90","","2979.39","0.17","298","2","298","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","2-Amino-4-(N-butylamino)-6-(3-pyridyl)methoxy-5-nitrosopyrimidine","","- C14 H18 N6 O2 -","- C14 H18 N6 O2 -","- C112 H144 N48 O16 -","8","1","NA0145","Melguizo, Manuel; Quesada, Antonio; Low, John N.; Glidewell, Christopher","Supramolecular structures of <i>N</i>^4^-substituted 2,4-diamino-6-benzyloxy-5-nitrosopyrimidines","Acta Crystallographica Section B","2003","59","2","263","276","10.1107/S0108768103002477","","","0.71073","MoKα","","0.1856","0.0601","","","0.1105","0.1449","","","","","","0.914","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103874","7.2557","0.0004","11.4692","0.0007","20.4417","0.0015","90","","106.113","0.003","90","","1634.27","0.18","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2-Amino-6-benzyloxy-4-piperidino-5-nitrosopyrimidine monohydrate","","- C16 H21 N5 O3 -","- C16 H21 N5 O3 -","- C64 H84 N20 O12 -","4","1","NA0145","Melguizo, Manuel; Quesada, Antonio; Low, John N.; Glidewell, Christopher","Supramolecular structures of <i>N</i>^4^-substituted 2,4-diamino-6-benzyloxy-5-nitrosopyrimidines","Acta Crystallographica Section B","2003","59","2","263","276","10.1107/S0108768103002477","","","0.71073","MoKα","","0.1344","0.0577","","","0.1206","0.1462","","","","","","0.956","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103875","6.5025","0.0002","11.8006","0.0004","20.7673","0.001","76.195","0.0014","82.3623","0.0014","77.33","0.004","1504.36","0.1","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","2-Amino-6-benzyloxy-4-piperidino-pyrimidine","","- C16 H20 N4 O -","- C16 H20 N4 O -","- C64 H80 N16 O4 -","4","2","NA0145","Melguizo, Manuel; Quesada, Antonio; Low, John N.; Glidewell, Christopher","Supramolecular structures of <i>N</i>^4^-substituted 2,4-diamino-6-benzyloxy-5-nitrosopyrimidines","Acta Crystallographica Section B","2003","59","2","263","276","10.1107/S0108768103002477","","","0.71073","MoKα","","0.0969","0.0557","","","0.1355","0.1611","","","","","","1.04","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103876","8.9849","0.0003","9.3118","0.0004","15.2451","0.0007","83.2841","0.0018","89.1384","0.0017","64.693","0.001","1144.3","0.08","150","1","150","1","","","","","","","","5","P -1","-P 1","2","","Triphenylsilanol‒4,4-bipyridyl (1/1)","","- C28 H24 N2 O Si -","- C28 H24 N2 O Si -","- C56 H48 N4 O2 Si2 -","2","1","NA0147","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","The 1:1 adduct of triphenylsilanol and 4,4'-bipyridyl, and three pairwise-concomitant triclinic polymorphs of the 4:1 adduct having <i>Z</i>' = 0.5, 1 and 4","Acta Crystallographica Section B","2003","59","2","277","286","10.1107/S0108768103005196","","","0.71073","MoKα","","0.0739","0.0469","","","0.1147","0.1287","","","","","","1.02","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103877","9.2128","0.0018","10.244","0.002","19.036","0.004","99.65","0.03","93.21","0.03","99.57","0.03","1740","0.7","150","1","150","1","","","","","","","","5","P -1","-P 1","2","","Triphenylsilanol‒4,4'-bipyridyl (4/1), polymorph with Z' = 0.5","","- C82 H72 N2 O4 Si4 -","- C82 H72 N2 O4 Si4 -","- C82 H72 N2 O4 Si4 -","1","0.5","NA0147","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","The 1:1 adduct of triphenylsilanol and 4,4'-bipyridyl, and three pairwise-concomitant triclinic polymorphs of the 4:1 adduct having <i>Z</i>' = 0.5, 1 and 4","Acta Crystallographica Section B","2003","59","2","277","286","10.1107/S0108768103005196","","","0.71073","MoKα","","0.1107","0.0613","","","0.1549","0.1831","","","","","","1.031","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103878","10.1595","0.0019","18.37","0.004","20.49","0.004","66.75","0.03","77.35","0.03","80.95","0.03","3417.5","1.4","150","1","150","1","","","","","","","","5","P -1","-P 1","2","","Triphenylsilanol‒4,4'-bipyridyl (4/1), polymorph with Z' = 1","","- C82 H72 N2 O4 Si4 -","- C82 H72 N2 O4 Si4 -","- C164 H144 N4 O8 Si8 -","2","1","NA0147","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","The 1:1 adduct of triphenylsilanol and 4,4'-bipyridyl, and three pairwise-concomitant triclinic polymorphs of the 4:1 adduct having <i>Z</i>' = 0.5, 1 and 4","Acta Crystallographica Section B","2003","59","2","277","286","10.1107/S0108768103005196","","","0.71073","MoKα","","0.119","0.0603","","","0.1522","0.1854","","","","","","1.033","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103879","20.787","0.004","24.404","0.005","29.456","0.006","83.68","0.03","89.65","0.03","67.11","0.03","13671","6","150","1","150","1","","","","","","","","5","P -1","-P 1","2","","Triphenylsilanol‒4,4'-bipyridyl (4/1), polymorph with Z' = 4","","- C82 H72 N2 O4 Si4 -","- C82 H72 N2 O4 Si4 -","- C656 H576 N16 O32 Si32 -","8","4","NA0147","Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher","The 1:1 adduct of triphenylsilanol and 4,4'-bipyridyl, and three pairwise-concomitant triclinic polymorphs of the 4:1 adduct having <i>Z</i>' = 0.5, 1 and 4","Acta Crystallographica Section B","2003","59","2","277","286","10.1107/S0108768103005196","","","0.71073","MoKα","","0.3289","0.1423","","","0.421","0.5107","","","","","","1.062","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103880","19.319","0.002","24.19","0.006","33.315","0.007","90","","103.924","0.014","90","","15112","5","293","2","293","2","","","","","","","","4","C 1 2 1","C 2y","5","beta-Cyclodextrin/ 1,2-bis(4-aminophenyl)ethane complex","","","- C112 H127 N4 O88.08 -","- C112 H127 N4 O88.07 -","- C448 H508 N16 O352.28 -","4","1","NS0010","Giastas, Petros; Yannakopoulou, Konstantina; Mavridis, Irene M.","Molecular structures of the inclusion complexes β-cyclodextrin‒1,2-bis(4-aminophenyl)ethane and β-cyclodextrin‒4,4'-diaminobiphenyl; packing of dimeric β-cyclodextrin inclusion complexes","Acta Crystallographica Section B","2003","59","2","287","299","10.1107/S010876810300257X","","","1.5418","CuKα","","0.121","0.0826","","","0.2191","0.257","","","","","","1.064","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103881","15.394","0.007","31.995","0.012","15.621","0.007","90","","103.738","0.015","90","","7474","6","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","beta-cyclodextrin/benzidine complex","","","- C108 H112 N4 O94.72 -","- C108 H112 N4 O94.71 -","- C216 H224 N8 O189.42 -","2","1","NS0010","Giastas, Petros; Yannakopoulou, Konstantina; Mavridis, Irene M.","Molecular structures of the inclusion complexes β-cyclodextrin‒1,2-bis(4-aminophenyl)ethane and β-cyclodextrin‒4,4'-diaminobiphenyl; packing of dimeric β-cyclodextrin inclusion complexes","Acta Crystallographica Section B","2003","59","2","287","299","10.1107/S010876810300257X","","","1.5418","CuKα","","0.1238","0.0868","","","0.224","0.259","","","","","","1.021","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103882","12.3014","","12.2837","","10.7367","","90","","90","","90","","1622.39","","","","","","","","","","","","","4","","","","","","","- Ba2 Ge2 O8 Ti -","","","8","","SN0029","Höche, Thomas; Esmaeilzadeh, Saeid; Uecker, Reinhard; Lidin, Sven; Neumann, Wolfgang","(3+1)-Dimensional structure refinement of the fresnoite framework-structure type compound Ba~2~TiGe~2~O~8~","Acta Crystallographica Section B","2003","59","2","209","216","10.1107/S0108768102021353","","neutron","1","neutron","","0.1021","0.0608","","","0.0491","0.0514","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103883","12.886","0.002","3.769","0.003","12.061","0.003","96.22","0.07","90.62","0.04","90.32","0.08","582.3","0.5","295","","295","","","","","","","","","4","P -1","-P 1","2","copper phthalocyanine","Phthalocyaninato-copper(ii)","","- C32 H16 Cu N8 -","- C32 Cu N8 -","- C32 Cu N8 -","1","0.5","BK0130","Hoshino, Akitaka; Takenaka, Yoshiko; Miyaji, Hideki","Redetermination of the crystal structure of α-copper phthalocyanine grown on KCl","Acta Crystallographica Section B","2003","59","3","393","403","10.1107/S010876810300942X","","","1.54056","CuKα~1~","","","","","","","","","","2.05","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103884","13.997","0.002","13.997","0.002","6.523","0.001","90","","90","","90","","1278","0.3","293","2","293","2","","","","","","","","5","P 4/m c c","-P 4 2c","124","iodine-doped uranium pthalocyianine","","","- C64 H32 I1.74 N16 U0.96 -","- C64 H32 I1.744 N16 U0.958 -","- C64 H32 I1.744 N16 U0.958 -","1","0.0625","CK0017","Krawczyk, J.; Pietraszko, A.; Kubiak, R.; Łukaszewicz, K.","Diffuse scattering and short-range order in uranium iodine phthalocyanine [U~1{-~<i>x</i>}Pc~2~]I~2{-~<i>y</i>} and the X-ray structure analysis of crystals with diffuse superstructure reflections","Acta Crystallographica Section B","2003","59","3","384","392","10.1107/S0108768103004804","","","0.71073","MoKα","","0.0473","0.0362","","","0.0779","0.0822","","","","","","1.199","","","","has coordinates,has Fobs","209451","2020-10-21","18:00:00",""
"2103885","13.995","0.002","13.993","0.002","6.513","0.001","90","","90","","90","","1275.5","0.3","293","2","293","2","","","","","","","","5","P 4/m c c","-P 4 2c","124","iodine-doped uranium phtalocyianine","","","- C64 H32 I1.86 N16 U0.97 -","- C64 H32 I1.864 N16 U0.968 -","- C64 H32 I1.864 N16 U0.968 -","1","0.0625","CK0017","Krawczyk, J.; Pietraszko, A.; Kubiak, R.; Łukaszewicz, K.","Diffuse scattering and short-range order in uranium iodine phthalocyanine [U~1{-~<i>x</i>}Pc~2~]I~2{-~<i>y</i>} and the X-ray structure analysis of crystals with diffuse superstructure reflections","Acta Crystallographica Section B","2003","59","3","384","392","10.1107/S0108768103004804","","","0.71073","MoKα","","0.0453","0.0387","","","0.0909","0.0943","","","","","","1.173","","","","has coordinates,has Fobs","209451","2020-10-21","18:00:00",""
"2103886","8.7038","0.0014","12.204","0.003","4.9747","0.001","93.021","0.011","90.616","0.007","90.319","0.01","527.64","0.19","98","","98","","","","","","","","","4","P -1","-P 1","2","","1-ethyl-3-(4-methylpentanoyl)urea","","- C9 H18 N2 O2 -","- C9 H18 N2 O2 -","- C18 H36 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.0468","0.0453","","","0.1263","0.1282","","","","","","1.101","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103887","8.8173","0.0005","12.4339","0.0012","5.0963","0.0001","92.912","0.012","89.876","0.003","90.152","0.01","558","0.06","298","","298","","","","","","","","","4","P -1","-P 1","2","","1-ethyl-3-(4-methylpentanoyl)urea","","- C9 H18 N2 O2 -","- C9 H18 N2 O2 -","- C18 H36 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.0623","0.0572","","","0.1642","0.1709","","","","","","1.09","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103888","8.7817","0.0018","12.381","0.002","5.1113","0.0011","92.491","0.008","90.164","0.009","89.589","0.009","555.19","0.19","328","","328","","","","","","","","","4","P -1","-P 1","2","","1-ethyl-3-(4-methylpentanoyl)urea","","- C9 H18 N2 O2 -","- C9 H18 N2 O2 -","- C18 H36 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.0738","0.0599","","","0.1475","0.1621","","","","","","1.077","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103889","8.74","0.002","12.357","0.002","5.1473","0.0012","91.509","0.008","90.236","0.011","89.525","0.013","555.7","0.2","348","","348","","","","","","","","","4","P -1","-P 1","2","","1-ethyl-3-(4-methylpentanoyl)urea","","- C9 H18 N2 O2 -","- C9 H18 N2 O2 -","- C18 H36 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.1003","0.0816","","","0.2314","0.2549","","","","","","1.059","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103890","8.7514","0.0015","12.46","0.002","5.1254","0.0009","91.51","0.005","90.273","0.009","89.642","0.008","558.68","0.16","350","","350","","","","","","","","","4","P -1","-P 1","2","","1-ethyl-3-(4-methylpentanoyl)urea","","- C9 H18 N2 O2 -","- C9 H18 N2 O2 -","- C18 H36 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.1347","0.1195","","","0.2409","0.2498","","","","","","1.344","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103891","8.7503","0.0015","12.4205","0.0013","5.0998","0.0003","90.921","0.008","89.723","0.012","89.714","0.01","554.18","0.12","352","","352","","","","","","","","","4","P -1","-P 1","2","","1-ethyl-3-(4-methylpentanoyl)urea","","- C9 H18 N2 O2 -","- C9 H18 N2 O2 -","- C18 H36 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.1531","0.109","","","0.3116","0.3573","","","","","","2.279","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103892","8.727","0.0004","12.601","0.0013","5.1459","0.0003","91.317","0.009","90.331","0.011","89.001","0.009","565.65","0.07","354","","354","","","","","","","","","4","P -1","-P 1","2","","1-ethyl-3-(4-methylpentanoyl)urea","","- C9 H18 N2 O2 -","- C9 H18 N2 O2 -","- C18 H36 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.1465","0.1175","","","0.2594","0.2768","","","","","","1.305","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103893","8.726","0.003","12.46","0.003","5.1382","0.0012","91.423","0.006","90.143","0.01","89.297","0.011","558.4","0.3","356","","356","","","","","","","","","4","P -1","-P 1","2","","1-ethyl-3-(4-methylpentanoyl)urea","","- C9 H18 N2 O2 -","- C9 H18 N2 O2 -","- C18 H36 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.0991","0.0792","","","0.22","0.2495","","","","","","1.081","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103894","8.7438","0.0006","12.5269","0.001","5.1573","0.0004","90.802","0.006","90.388","0.007","89.224","0.003","564.77","0.07","358","","358","","","","","","","","","4","P -1","-P 1","2","","1-ethyl-3-(4-methylpentanoyl)urea","","- C9 H18 N2 O2 -","- C9 H18 N2 O2 -","- C18 H36 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.136","0.1033","","","0.28","0.2975","","","","","","1.829","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103895","8.7564","0.0014","12.5792","0.0014","5.1472","0.0006","90.683","0.01","90.707","0.006","89.216","0.006","566.82","0.13","360","","360","","","","","","","","","4","P -1","-P 1","2","","1-ethyl-3-(4-methylpentanoyl)urea","","- C9 H18 N2 O2 -","- C9 H18 N2 O2 -","- C18 H36 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.1332","0.0998","","","0.2768","0.3155","","","","","","1.039","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103896","8.67","0.001","12.5515","0.0009","5.149","0.0005","90.036","0.007","91.078","0.004","88.834","0.004","560.11","0.09","362","","362","","","","","","","","","4","P -1","-P 1","2","","1-ethyl-3-(4-methylpentanoyl)urea","","- C9 H18 N2 O2 -","- C9 H18 N2 O2 -","- C18 H36 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.1277","0.0938","","","0.2883","0.3316","","","","","","1.056","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103897","8.7109","0.0012","12.6454","0.001","5.1787","0.0006","90.134","0.007","90.557","0.004","88.953","0.004","570.32","0.11","364","","364","","","","","","","","","4","P -1","-P 1","2","","1-ethyl-3-(4-methylpentanoyl)urea","","- C9 H18 N2 O2 -","- C9 H18 N2 O2 -","- C18 H36 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.1327","0.0914","","","0.2586","0.3005","","","","","","1.054","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103898","8.7157","0.0012","12.6307","0.0007","5.1642","0.0007","89.78","0.01","90.522","0.006","88.757","0.005","568.34","0.11","366","","366","","","","","","","","","4","P -1","-P 1","2","","1-ethyl-3-(4-methylpentanoyl)urea","","- C9 H18 N2 O2 -","- C9 H18 N2 O2 -","- C18 H36 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.1455","0.1004","","","0.2914","0.3424","","","","","","1.051","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103899","8.6912","0.0005","12.7757","0.0006","5.1587","0.0001","88.386","0.002","91.168","0.006","88.463","0.0019","572.24","0.04","368","","368","","","","","","","","","4","P -1","-P 1","2","","1-ethyl-3-(4-methylpentanoyl)urea","","- C9 H18 N2 O2 -","- C9 H18 N2 O2 -","- C18 H36 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.1569","0.0989","","","0.2561","0.3081","","","","","","1.067","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103900","8.605","0.002","12.855","0.002","5.1699","0.001","87.263","0.016","92.266","0.009","88.06","0.008","570.42","0.19","370","","370","","","","","","","","","4","P -1","-P 1","2","","1-ethyl-3-(4-methylpentanoyl)urea","","- C9 H18 N2 O2 -","- C9 H18 N2 O2 -","- C18 H36 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.1977","0.116","","","0.3094","0.3859","","","","","","1.065","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103901","8.6137","0.0018","12.994","0.003","5.1906","0.0011","86.197","0.01","91.616","0.012","88.099","0.006","579.1","0.2","372","","372","","","","","","","","","4","P -1","-P 1","2","","1-ethyl-3-(4-methylpentanoyl)urea","","- C9 H18 N2 O2 -","- C9 H18 N2 O2 -","- C18 H36 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.1865","0.1244","","","0.3045","0.3336","","","","","","1.753","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103902","8.6337","0.0014","13.1782","0.0016","5.2242","0.0018","85.948","0.012","91.71","0.02","88.03","0.013","592.2","0.2","374","","374","","","","","","","","","4","P -1","-P 1","2","","1-ethyl-3-(4-methylpentanoyl)urea","","- C9 H18 N2 O2 -","- C9 H18 N2 O2 -","- C18 H36 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.2397","0.1519","","","0.3442","0.3786","","","","","","1.846","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103903","9.5437","0.0019","13.205","0.004","4.8457","0.0013","92.029","0.014","98.767","0.009","78.875","0.017","592.2","0.3","98","","98","","","","","","","","","4","P -1","-P 1","2","","1-(4-methylpentanoyl)-3-propylurea","","- C10 H20 N2 O2 -","- C10 H20 N2 O2 -","- C20 H40 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.0772","0.0619","","","0.1534","0.1677","","","","","","1.059","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103904","9.547","0.004","13.688","0.006","5.1166","0.0016","90.902","0.014","97.109","0.008","80.47","0.02","654.3","0.4","298","","298","","","","","","","","","4","P -1","-P 1","2","","1-(4-methylpentanoyl)-3-propylurea","","- C10 H20 N2 O2 -","- C10 H20 N2 O2 -","- C20 H40 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.1872","0.1166","","","0.3131","0.3767","","","","","","1.972","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103905","9.405","0.002","13.36","0.0019","5.1686","0.0008","93.609","0.013","98.144","0.012","79.387","0.01","631.44","0.19","348","","348","","","","","","","","","4","P -1","-P 1","2","","1-(4-methylpentanoyl)-3-propylurea","","- C10 H20 N2 O2 -","- C10 H20 N2 O2 -","- C20 H40 N4 O4 -","2","1","LC0061","Hashizume, Daisuke; Miki, Naoko; Yamazaki, Toshiyuki; Aoyagi, Yosuke; Arisato, Tomokuni; Uchiyama, Hiroki; Endo, Tadashi; Yasui, Masanori; Iwasaki, Fujiko","Mechanism of the first-order phase transition of an acylurea derivative: observation of intermediate stages of transformation with a detailed temperature-resolved single-crystal diffraction method","Acta Crystallographica Section B","2003","59","3","404","415","10.1107/S0108768103005792","","","0.71073","MoKα","","0.2108","0.1401","","","0.3401","0.391","","","","","","2.045","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103906","9.3593","0.0019","29.257","0.006","7.2982","0.0015","90","","90","","90","","1998.4","0.7","323","2","323","2","","","","","","","","4","B m m b","-B 2b 2","63","","","","- C17 H32 N4 O4 -","- C17 H32 N4 O4.0016 -","- C68 H128 N16 O16.0064 -","4","0.25","NA0146","Pinheiro, Carlos Basílio; Gardon, Manuel; Chapuis, Gervais","Structural changes of hexamethylenetetramine and undecanedioic acid co-crystal (HMT-C11) as a function of the temperature","Acta Crystallographica Section B","2003","59","3","416","427","10.1107/S0108768103007754","","","0.71073","MoKα","","0.0857","0.0727","","","0.2296","0.2438","","","","","","1.193","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103907","5.8933","0.0003","27.6701","0.0019","23.4703","0.0012","90","","102.916","0.006","90","","3730.4","0.4","93","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C17 H32 N4 O4 -","- C17 H32 N4 O4 -","- C136 H256 N32 O32 -","8","2","NA0146","Pinheiro, Carlos Basílio; Gardon, Manuel; Chapuis, Gervais","Structural changes of hexamethylenetetramine and undecanedioic acid co-crystal (HMT-C11) as a function of the temperature","Acta Crystallographica Section B","2003","59","3","416","427","10.1107/S0108768103007754","","","0.71069","MoKα","","0.0427","0.0329","","","0.0795","0.0821","","","","","","1.22","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103908","5.897","0.0003","27.7416","0.0019","23.4968","0.0012","90","","102.981","0.005","90","","3745.7","0.4","123","","123","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C17 H32 N4 O4 -","- C17 H32 N4 O4 -","- C136 H256 N32 O32 -","8","2","NA0146","Pinheiro, Carlos Basílio; Gardon, Manuel; Chapuis, Gervais","Structural changes of hexamethylenetetramine and undecanedioic acid co-crystal (HMT-C11) as a function of the temperature","Acta Crystallographica Section B","2003","59","3","416","427","10.1107/S0108768103007754","","","0.71069","MoKα","","0.0461","0.0349","","","0.0847","0.0876","","","","","","1.24","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103909","5.9008","0.0003","27.8378","0.0019","23.53","0.0012","90","","103.046","0.006","90","","3765.4","0.4","153","","153","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C17 H32 N4 O4 -","- C17 H32 N4 O4 -","- C136 H256 N32 O32 -","8","2","NA0146","Pinheiro, Carlos Basílio; Gardon, Manuel; Chapuis, Gervais","Structural changes of hexamethylenetetramine and undecanedioic acid co-crystal (HMT-C11) as a function of the temperature","Acta Crystallographica Section B","2003","59","3","416","427","10.1107/S0108768103007754","","","0.71069","MoKα","","0.0495","0.0355","","","0.0818","0.0854","","","","","","1.17","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103910","5.906","0.0003","27.94","0.0019","23.5635","0.0011","90","","103.114","0.005","90","","3786.9","0.4","183","","183","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C17 H32 N4 O4 -","- C17 H32 N4 O4 -","- C136 H256 N32 O32 -","8","2","NA0146","Pinheiro, Carlos Basílio; Gardon, Manuel; Chapuis, Gervais","Structural changes of hexamethylenetetramine and undecanedioic acid co-crystal (HMT-C11) as a function of the temperature","Acta Crystallographica Section B","2003","59","3","416","427","10.1107/S0108768103007754","","","0.71069","MoKα","","0.0522","0.0359","","","0.0816","0.0855","","","","","","1.16","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103911","5.9085","0.0003","28.0422","0.0019","23.5878","0.0011","90","","103.174","0.005","90","","3805.3","0.4","214","","213","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C17 H32 N4 O4 -","- C17 H32 N4 O4 -","- C136 H256 N32 O32 -","8","2","NA0146","Pinheiro, Carlos Basílio; Gardon, Manuel; Chapuis, Gervais","Structural changes of hexamethylenetetramine and undecanedioic acid co-crystal (HMT-C11) as a function of the temperature","Acta Crystallographica Section B","2003","59","3","416","427","10.1107/S0108768103007754","","","0.71069","MoKα","","0.0544","0.0372","","","0.0817","0.0858","","","","","","1.17","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103912","5.9124","0.0003","28.1691","0.0019","23.6231","0.0011","90","","103.27","0.005","90","","3829.3","0.4","243","","243","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C17 H32 N4 O4 -","- C17 H32 N4 O4 -","- C136 H256 N32 O32 -","8","2","NA0146","Pinheiro, Carlos Basílio; Gardon, Manuel; Chapuis, Gervais","Structural changes of hexamethylenetetramine and undecanedioic acid co-crystal (HMT-C11) as a function of the temperature","Acta Crystallographica Section B","2003","59","3","416","427","10.1107/S0108768103007754","","","0.71069","MoKα","","0.0634","0.0382","","","0.0812","0.0874","","","","","","1.07","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103913","5.9167","0.0003","28.329","0.002","23.6603","0.0012","90","","103.362","0.006","90","","3858.4","0.4","273","","273","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C17 H32 N4 O4 -","- C17 H32 N4 O4 -","- C136 H256 N32 O32 -","8","2","NA0146","Pinheiro, Carlos Basílio; Gardon, Manuel; Chapuis, Gervais","Structural changes of hexamethylenetetramine and undecanedioic acid co-crystal (HMT-C11) as a function of the temperature","Acta Crystallographica Section B","2003","59","3","416","427","10.1107/S0108768103007754","","","0.71069","MoKα","","0.0721","0.0402","","","0.0815","0.0888","","","","","","1.03","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103914","5.9189","0.0003","28.455","0.002","23.6861","0.0012","90","","103.445","0.006","90","","3879.9","0.4","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C17 H32 N4 O4 -","- C17 H32 N4 O4 -","- C136 H256 N32 O32 -","8","2","NA0146","Pinheiro, Carlos Basílio; Gardon, Manuel; Chapuis, Gervais","Structural changes of hexamethylenetetramine and undecanedioic acid co-crystal (HMT-C11) as a function of the temperature","Acta Crystallographica Section B","2003","59","3","416","427","10.1107/S0108768103007754","","","0.71069","MoKα","","0.0679","0.0388","","","0.0827","0.0896","","","","","","1.11","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103915","12.7919","0.0005","6.3798","0.0004","10.588","0.0007","90","","90","","90","","864.08","0.09","10.5","0.3","10.5","0.3","","","","","","","","5","P n a 21","P 2c -2n","33","","","","- K1.886 Na0.114 O10 P2 Ti2 -","- K1.886 Na0.114 O10 P2 Ti2 -","- K7.544 Na0.456 O40 P8 Ti8 -","4","1","OS0106","Norberg, Stefan T.; Sobolev, Alexander N.; Streltsov, Victor A.","Cation movement and phase transitions in KTP isostructures; X-ray study of sodium-doped KTP at 10.5K","Acta Crystallographica Section B","2003","59","3","353","360","10.1107/S0108768103008450","","","0.71073","MoKα","","0.017","0.017","","0.037","0.037","0.037","","","1.182","","","1.182","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2103916","12.806","0.001","6.3889","0.0006","10.588","0.001","90","","90","","90","","866.27","0.13","293","2","293","2","","","","","","","","5","P n a 21","P 2c -2n","33","","","","- K1.886 Na0.114 O10 P2 Ti2 -","- K1.886 Na0.114 O10 P2 Ti2 -","- K7.544 Na0.456 O40 P8 Ti8 -","4","1","OS0106","Norberg, Stefan T.; Sobolev, Alexander N.; Streltsov, Victor A.","Cation movement and phase transitions in KTP isostructures; X-ray study of sodium-doped KTP at 10.5K","Acta Crystallographica Section B","2003","59","3","353","360","10.1107/S0108768103008450","","","0.71073","MoKα","","0.016","0.016","","0.024","0.024","0.024","","","1.123","","","1.123","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2103917","10.201","0.001","10.201","0.001","5.3075","0.0005","90","","90","","90","","552.3","0.09","","","","","","","","","","","","1","P -4 21 m","P -4 2ab","113","","","","- Ta -","- Ta -","- Ta30 -","30","3.75","SN0032","Arakcheeva, Alla; Chapuis, Gervais; Birkedal, Henrik; Pattison, Phil; Grinevitch, Vladimir","The commensurate composite σ-structure of β-tantalum","Acta Crystallographica Section B","2003","59","3","324","336","10.1107/S0108768103009005","","","0.71073","MoKα","","0.0582","0.0582","","","0.0403","0.0403","","","","","","3.93","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103918","10.1815","0.0005","10.1815","0.0005","5.295","0.0001","90","","90","","90","","548.9","0.04","120","2","120","2","","","","","","","","1","P -4","P -4","81","","Metal","","- Ta -","- Ta -","- Ta30 -","30","7.5","SN0032","Arakcheeva, Alla; Chapuis, Gervais; Birkedal, Henrik; Pattison, Phil; Grinevitch, Vladimir","The commensurate composite σ-structure of β-tantalum","Acta Crystallographica Section B","2003","59","3","324","336","10.1107/S0108768103009005","","","0.70013","synchrotron","","0.0363","0.0363","","","0.0501","0.0501","","","","","","1.74","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2103919","8.898","0.007","5.237","0.005","5.996","0.005","90","","101.87","0.08","90","","273.4","0.8","110","","110","","","","","","","","","3","","","","sodium carbonate","sodium carbonate","","- C Na2 O3 -","","","4","","SN0033","Dusek, Michal; Chapuis, Gervais; Meyer, Mathias; Petricek, Vaclav","Sodium carbonate revisited","Acta Crystallographica Section B","2003","59","3","337","352","10.1107/S0108768103009017","","","0.71069","MoKα","","0.1173","0.0454","","0.0745","0.0657","0.0657","","","1.31","","","1.71","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103920","8.9195","","5.2454","","6.05","","90","","101.354","","90","","277.518","","295","","295","","","","","","","","","3","","","","sodium carbonate","sodium carbonate","","- C Na2 O3 -","","","4","","SN0033","Dusek, Michal; Chapuis, Gervais; Meyer, Mathias; Petricek, Vaclav","Sodium carbonate revisited","Acta Crystallographica Section B","2003","59","3","337","352","10.1107/S0108768103009017","","","0.71073","MoKα","","0.1807","0.0454","","0.0694","0.0601","0.0573","","","1.5","","","2.32","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103921","34.1916","0.0002","5.5346","0.0001","14.0289","0.0001","90","","113.998","0.001","90","","2425.3","0.05","295","","295","2","","","","","","","","4","P 1 21/a 1","-P 2yab","14","Lithium benzilate hemihydrate","","","- C14 H12 Li O3.5 -","- C14 H12 Li O3.5 -","- C112 H96 Li8 O28 -","8","2","WS0002","Mora, Asiloé J.; Fitch, Andrew N.; Ramirez, Belkis M.; Delgado, Gerzon E.; Brunelli, Michela; Wright, Jonathan","Structure of lithium benzilate hemihydrate solved by simulated annealing and difference Fourier synthesis from powder data","Acta Crystallographica Section B","2003","59","3","378","383","10.1107/S0108768103004634","","","0.80303","synchrotron","","","","","","","","","","","","","","","","","has coordinates","219800","2020-10-21","18:00:00",""
"2103922","8.844","0.001","16.436","0.001","8.926","0.001","90","","114.81","0.02","90","","1177.7","0.3","313","2","313","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(1E)-N'-[2(E)-2-cyano-1-(dimethylamino)- 2-nitrovinyl]-N,N-dimethylethanimidamide","","- C9 H15 N5 O2 -","- C9 H15 N5 O2 -","- C36 H60 N20 O8 -","4","1","AV0064","Tafeenko, V. A.; Chernyshev, V. V.; Yatsenko, A. V.; Makarov, V. A.; Sonneveld, E. J.; Peschar, R.; Schenk, H.","Intermolecular —CH~3~···O~2~N— contacts in two polymorphic modifications of (1<i>E</i>)-<i>N</i>'-[(<i>E</i>)-2-cyano-1-(dimethylamino)-2-nitrovinyl]-<i>N</i>,<i>N</i>-dimethylethanimidamide","Acta Crystallographica Section B","2003","59","4","492","497","10.1107/S0108768103010231","","","0.71073","MoKα","","0.1021","0.054","","","0.1288","0.1504","","","","","","0.988","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103923","9.109","0.001","10.687","0.001","2.887","0.001","90","","90","","90","","281.04","0.11","293","","293","","","","","","","","","3","","","","","","","- O8 V4 Y -","","","2","","CK0019","Onoda, Mitsuko; Dhaussy, Anne-Claire; Kanke, Yasushi","Structural characterization of YV~4~O~8~: simultaneous analysis of coexisting polytypes and simulation of diffuse scattering for a stacking disorder model","Acta Crystallographica Section B","2003","59","4","429","438","10.1107/S0108768103010450","","","0.7093","MoKα","","","0.046","","","0.055","","","","","","","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2103924","7.5643","0.0001","9.0693","0.0001","9.915","0.0002","90","","109.211","0.0008","90","","642.319","0.017","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- Ce Mo5 O8 -","- Ce Mo5 O8 -","- Ce4 Mo20 O32 -","4","1","NA5000","Gougeon, P.; Gall, P.; Halet, J.-F.; Gautier, R.","Structural trends and the electronic structure of the rare-earth oxomolybdates <i>R</i>Mo~5~O~8~ (<i>R</i> = La, Ce, Pr, Nd, Sm, Eu and Gd) containing chains of bioctahedral Mo~10~ clusters","Acta Crystallographica Section B","2003","59","4","472","478","10.1107/S0108768103011194","","","0.7107","MoKα","","0.0359","0.0342","","","0.0795","0.0803","","","","","","1.257","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103925","7.5662","0.0001","9.0569","0.0001","9.9175","0.0001","90","","109.329","0.0007","90","","641.301","0.013","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- Mo5 O8 Pr -","- Mo5 O8 Pr -","- Mo20 O32 Pr4 -","4","1","NA5000","Gougeon, P.; Gall, P.; Halet, J.-F.; Gautier, R.","Structural trends and the electronic structure of the rare-earth oxomolybdates <i>R</i>Mo~5~O~8~ (<i>R</i> = La, Ce, Pr, Nd, Sm, Eu and Gd) containing chains of bioctahedral Mo~10~ clusters","Acta Crystallographica Section B","2003","59","4","472","478","10.1107/S0108768103011194","","","0.7107","MoKα","","0.0293","0.0286","","","0.0691","0.0696","","","","","","1.187","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103926","7.5606","0.0001","9.0392","0.0001","9.9082","0.0002","90","","109.451","0.0007","90","","638.496","0.017","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- Mo5 Nd O8 -","- Mo5 Nd O8 -","- Mo20 Nd4 O32 -","4","1","NA5000","Gougeon, P.; Gall, P.; Halet, J.-F.; Gautier, R.","Structural trends and the electronic structure of the rare-earth oxomolybdates <i>R</i>Mo~5~O~8~ (<i>R</i> = La, Ce, Pr, Nd, Sm, Eu and Gd) containing chains of bioctahedral Mo~10~ clusters","Acta Crystallographica Section B","2003","59","4","472","478","10.1107/S0108768103011194","","","0.7107","MoKα","","0.027","0.0241","","","0.0539","0.0551","","","","","","1.164","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103927","7.562","0.0002","9.0197","0.0002","9.9226","0.0002","90","","109.664","0.0012","90","","637.32","0.03","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- Mo5 O8 Sm -","- Mo5 O8 Sm -","- Mo20 O32 Sm4 -","4","1","NA5000","Gougeon, P.; Gall, P.; Halet, J.-F.; Gautier, R.","Structural trends and the electronic structure of the rare-earth oxomolybdates <i>R</i>Mo~5~O~8~ (<i>R</i> = La, Ce, Pr, Nd, Sm, Eu and Gd) containing chains of bioctahedral Mo~10~ clusters","Acta Crystallographica Section B","2003","59","4","472","478","10.1107/S0108768103011194","","","0.7107","MoKα","","0.0615","0.039","","","0.0778","0.087","","","","","","1.034","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103928","7.5554","0.0001","9.1622","0.0002","9.9685","0.0002","90","","109.356","0.0009","90","","651.06","0.02","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- Eu Mo5 O8 -","- Eu Mo5 O8 -","- Eu4 Mo20 O32 -","4","1","NA5000","Gougeon, P.; Gall, P.; Halet, J.-F.; Gautier, R.","Structural trends and the electronic structure of the rare-earth oxomolybdates <i>R</i>Mo~5~O~8~ (<i>R</i> = La, Ce, Pr, Nd, Sm, Eu and Gd) containing chains of bioctahedral Mo~10~ clusters","Acta Crystallographica Section B","2003","59","4","472","478","10.1107/S0108768103011194","","","0.7107","MoKα","","0.0386","0.0321","","","0.0733","0.0773","","","","","","1.063","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103929","17.57","0.005","12.602","0.005","17.358","0.005","90","0.005","115.684","0.005","90","0.005","3464","2","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","m-[Fe(PM-BiA)2(NCS)2]","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","NA5001","Marchivie, Mathieu; Guionneau, Philippe; Létard, Jean-François; Chasseau, Daniel","Towards direct correlations between spin-crossover and structural features in iron(II) complexes","Acta Crystallographica Section B","2003","59","4","479","486","10.1107/S0108768103011200","","","0.71069","MoKα","","0.1001","0.0515","","","0.1438","0.1982","","","","","","1.101","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103930","17.362","0.005","12.362","0.005","17.05","0.005","90","0.005","115.833","0.005","90","0.005","3293.7","1.9","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","m-[Fe(PM-BiA)2(NCS)2]","","","- C38 H28 Fe N6 S2 -","- C38 H28 Fe N6 S2 -","- C152 H112 Fe4 N24 S8 -","4","1","NA5001","Marchivie, Mathieu; Guionneau, Philippe; Létard, Jean-François; Chasseau, Daniel","Towards direct correlations between spin-crossover and structural features in iron(II) complexes","Acta Crystallographica Section B","2003","59","4","479","486","10.1107/S0108768103011200","","","0.71069","MoKα","","0.0719","0.0391","","","0.1027","0.1438","","","","","","1.202","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103931","9.3962","0.0019","22.981","0.005","7.3338","0.0015","90","","90","","90","","1583.6","0.6","324","1","324","1","","","","","","","","4","B m m b","-B 2b 2","63","","","","- C13 H24 N4 O4 -","- C13 H24 N4 O4 -","- C52 H96 N16 O16 -","4","0.25","NA5003","Gardon, Manuel; Pinheiro, Carlos B.; Chapuis, Gervais","Structural phases of hexamethylenetetramine‒pimelic acid (1/1): a unified description based on a stacking model","Acta Crystallographica Section B","2003","59","4","527","536","10.1107/S0108768103011297","","","0.71073","MoKα","","0.1939","0.0468","","","0.0647","0.0869","","","","","","0.707","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103932","5.9088","0.0007","22.2973","0.0019","11.856","0.007","90","","106.281","0.007","90","","1499.4","0.9","120","","120","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C13 H24 N4 O4 -","- C13 H24 N4 O4 -","- C52 H96 N16 O16 -","4","1","NA5003","Gardon, Manuel; Pinheiro, Carlos B.; Chapuis, Gervais","Structural phases of hexamethylenetetramine‒pimelic acid (1/1): a unified description based on a stacking model","Acta Crystallographica Section B","2003","59","4","527","536","10.1107/S0108768103011297","","","0.71069","MoKα","","0.0851","0.0456","","","0.107","0.1234","","","","","","1.53","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103933","9.5005","0.0004","22.6599","0.0016","14.4004","0.0007","90","","90","","90","","3100.1","0.3","293","","293","","","","","","","","","4","P c c n","-P 2ab 2ac","56","","","","- C13 H24 N4 O4 -","- C13 H24 N4 O4 -","- C104 H192 N32 O32 -","8","1","NA5003","Gardon, Manuel; Pinheiro, Carlos B.; Chapuis, Gervais","Structural phases of hexamethylenetetramine‒pimelic acid (1/1): a unified description based on a stacking model","Acta Crystallographica Section B","2003","59","4","527","536","10.1107/S0108768103011297","","","0.71073","MoKα","","0.084","0.0387","","","0.0917","0.1048","","","","","","1.29","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103934","8.589","0.002","6.675","0.001","10.657","0.002","90","","112.23","0.03","90","","565.6","0.2","293","2","293","2","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","1,2-Dimethyl-4-nitro-5-morpholine-imidazole","","- C9 H14 N4 O3 -","- C9 H14 N4 O3 -","- C18 H28 N8 O6 -","2","0.5","SN0030","Kubicki, Maciej; Borowiak, Teresa; Dutkiewicz, Grzegorz; Sobiak, Stanisław; Weidlich, Iwona","1,2-Dimethyl-4-nitro-5-morpholinoimidazole and its hydrate: a case of a centrosymmetric‒noncentrosymmetric ambiguity","Acta Crystallographica Section B","2003","59","4","487","491","10.1107/S010876810301070X","","","0.71073","MoKα","","0.0548","0.0454","","","0.0884","0.0908","","","","","","1.089","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103935","10.1972","0.0011","10.2908","0.0009","11.1812","0.0012","95.319","0.008","92.235","0.009","90.777","0.008","1167.2","0.2","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","1,2-Dimethyl-4-nitro-5-morpholine-imidazole hydrate","","- C9 H16 N4 O4 -","- C9 H16 N4 O4 -","- C36 H64 N16 O16 -","4","2","SN0030","Kubicki, Maciej; Borowiak, Teresa; Dutkiewicz, Grzegorz; Sobiak, Stanisław; Weidlich, Iwona","1,2-Dimethyl-4-nitro-5-morpholinoimidazole and its hydrate: a case of a centrosymmetric‒noncentrosymmetric ambiguity","Acta Crystallographica Section B","2003","59","4","487","491","10.1107/S010876810301070X","","","0.71073","MoKα","","0.0464","0.0404","","","0.1078","0.113","","","","","","1.089","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103936","10.1087","0.0007","10.2497","0.0008","10.9623","0.0008","95.888","0.006","92.119","0.006","90.188","0.006","1129.02","0.14","110","1","110","1","","","","","","","","4","P -1","-P 1","2","","1,2-Dimethyl-4-nitro-5-morpholine-imidazole hydrate","","- C9 H16 N4 O4 -","- C9 H16 N4 O4 -","- C36 H64 N16 O16 -","4","2","SN0030","Kubicki, Maciej; Borowiak, Teresa; Dutkiewicz, Grzegorz; Sobiak, Stanisław; Weidlich, Iwona","1,2-Dimethyl-4-nitro-5-morpholinoimidazole and its hydrate: a case of a centrosymmetric‒noncentrosymmetric ambiguity","Acta Crystallographica Section B","2003","59","4","487","491","10.1107/S010876810301070X","","","0.71073","MoKα","","0.0332","0.0327","","","0.079","0.0795","","","","","","1.051","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103937","6.7816","0.0017","30.572","0.004","12.4381","0.0013","90","","94.304","0.011","90","","2571.5","0.8","296","1","296","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","[2,2'-Bis-1,3-dithiole][9-dicyanomethylene-4,5,7- trinitro-fluorene-2-carboxylic acid methyl ester]","","- C24 H11 N5 O8 S4 -","- C24 H11 N5 O8 S4 -","- C96 H44 N20 O32 S16 -","4","1","SN5000","Salmerón-Valverde, Amparo; Bernès, Sylvain; Robles-Martínez, Juan Gerardo","Structure and degree of charge transfer of two polymorphs of a 1:1 molecular complex: [2,2'-bis-1,3-dithiole][9-dicyanomethylene-4,5,7-trinitrofluorene-2-carboxylic acid methyl ester] (TTF-MeDC2TNF)","Acta Crystallographica Section B","2003","59","4","505","511","10.1107/S0108768103011893","","","0.71073","MoKα","","0.1008","0.0652","","","0.1511","0.1693","","","","","","1.064","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103938","15.2489","0.0014","12.692","0.001","13.795","0.0013","90","","104.35","0.007","90","","2586.6","0.4","296","1","296","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","[2,2'-Bis-1,3-dithiole][9-dicyanomethylene-4,5,7- trinitro-fluorene-2-carboxylic acid methyl ester]","","- C24 H11 N5 O8 S4 -","- C24 H11 N5 O8 S4 -","- C96 H44 N20 O32 S16 -","4","0.5","SN5000","Salmerón-Valverde, Amparo; Bernès, Sylvain; Robles-Martínez, Juan Gerardo","Structure and degree of charge transfer of two polymorphs of a 1:1 molecular complex: [2,2'-bis-1,3-dithiole][9-dicyanomethylene-4,5,7-trinitrofluorene-2-carboxylic acid methyl ester] (TTF-MeDC2TNF)","Acta Crystallographica Section B","2003","59","4","505","511","10.1107/S0108768103011893","","","0.71073","MoKα","","0.0603","0.0412","","","0.0908","0.0978","","","","","","1.045","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103939","17.128","0.004","10.563","0.003","8.79","0.002","90","","103.99","0.02","90","","1543.1","0.7","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C19 H17 Cl O -","- C19 H15.98 Cl O -","- C76 H63.92 Cl4 O4 -","4","1","BK0133","Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 5. A topotactic [2 + 2]-photodimerization reaction","Acta Crystallographica Section B","2003","59","5","670","675","10.1107/S0108768103014484","","","0.71073","MoKα","","0.1109","0.0609","","","0.1215","0.1466","","","","","","1.167","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103940","17.121","0.004","10.565","0.003","8.8","0.002","90","","104.32","0.03","90","","1542.3","0.7","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C19 H17 Cl O -","- C19 H14.926 Cl O -","- C76 H59.704 Cl4 O4 -","4","1","BK0133","Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 5. A topotactic [2 + 2]-photodimerization reaction","Acta Crystallographica Section B","2003","59","5","670","675","10.1107/S0108768103014484","","","0.71073","MoKα","","0.1265","0.0659","","","0.1386","0.1701","","","","","","1.172","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103941","17.089","0.005","10.564","0.003","8.812","0.003","90","","104.96","0.03","90","","1536.9","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C19 H17 Cl O -","- C19 H17 Cl O -","- C76 H68 Cl4 O4 -","4","1","BK0133","Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 5. A topotactic [2 + 2]-photodimerization reaction","Acta Crystallographica Section B","2003","59","5","670","675","10.1107/S0108768103014484","","","0.71073","MoKα","","0.1386","0.0747","","","0.1453","0.1768","","","","","","1.173","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103942","16.961","0.006","10.581","0.004","8.803","0.003","90","","104.56","0.03","90","","1529.1","0.9","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C19 H17 Cl O -","- C19 H17 Cl O -","- C76 H68 Cl4 O4 -","4","1","BK0133","Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 5. A topotactic [2 + 2]-photodimerization reaction","Acta Crystallographica Section B","2003","59","5","670","675","10.1107/S0108768103014484","","","0.71073","MoKα","","0.165","0.0931","","","0.1818","0.2209","","","","","","1.2","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103943","16.951","0.007","10.59","0.004","8.803","0.003","90","","104.59","0.04","90","","1529.3","1","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C19 H17 Cl O -","- C19 H17 Cl O -","- C76 H68 Cl4 O4 -","4","1","BK0133","Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 5. A topotactic [2 + 2]-photodimerization reaction","Acta Crystallographica Section B","2003","59","5","670","675","10.1107/S0108768103014484","","","0.71073","MoKα","","0.1564","0.09","","","0.1844","0.2208","","","","","","1.21","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103944","16.781","0.007","10.627","0.005","8.735","0.004","90","","104.07","0.04","90","","1511","1.2","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C19 H17 Cl O -","- C19 H17 Cl O -","- C76 H68 Cl4 O4 -","4","1","BK0133","Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 5. A topotactic [2 + 2]-photodimerization reaction","Acta Crystallographica Section B","2003","59","5","670","675","10.1107/S0108768103014484","","","0.71073","MoKα","","0.1453","0.0868","","","0.1756","0.2078","","","","","","1.189","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103945","16.716","0.006","10.664","0.005","8.691","0.003","90","","103.72","0.04","90","","1505","1.1","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C19 H17 Cl O -","- C19 H15.215 Cl O -","- C76 H60.86 Cl4 O4 -","4","1","BK0133","Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 5. A topotactic [2 + 2]-photodimerization reaction","Acta Crystallographica Section B","2003","59","5","670","675","10.1107/S0108768103014484","","","0.71073","MoKα","","0.1339","0.0826","","","0.187","0.2209","","","","","","1.173","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103946","16.695","0.004","10.687","0.004","8.67","0.002","90","","103.69","0.02","90","","1502.9","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C19 H17 Cl O -","- C19 H16.371 Cl O -","- C76 H65.484 Cl4 O4 -","4","1","BK0133","Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 5. A topotactic [2 + 2]-photodimerization reaction","Acta Crystallographica Section B","2003","59","5","670","675","10.1107/S0108768103014484","","","0.71073","MoKα","","0.1198","0.0727","","","0.1733","0.2046","","","","","","1.187","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103947","16.686","0.004","10.688","0.004","8.664","0.003","90","","103.74","0.03","90","","1500.9","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C19 H17 Cl O -","- C19 H16.388 Cl O -","- C76 H65.552 Cl4 O4 -","4","1","BK0133","Turowska-Tyrk, Ilona","Monitoring structural transformations in crystals. 5. A topotactic [2 + 2]-photodimerization reaction","Acta Crystallographica Section B","2003","59","5","670","675","10.1107/S0108768103014484","","","0.71073","MoKα","","0.1217","0.0743","","","0.1685","0.1989","","","","","","1.191","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103948","6.91","0.0009","7.5426","0.001","9.2027","0.0012","107.053","0.002","93.812","0.002","112.278","0.002","415.68","0.09","293","2","293","2","","","","","","","","4","P -1","-P 1","2","Calcium bismuth phosphate","Calcium bismuth phosphate","","- Bi3 Ca0.5 O10 P2 -","- Bi3 Ca0.5 O10 P2 -","- Bi6 Ca O20 P4 -","2","1","BK5000","Porob, Digamber G.; Guru Row, T. N.","Synthesis and structure of <i>M</i>~0.5~Bi~3~P~2~O~10~ (<i>M</i> = Ca, Sr, Ba, Pb) series","Acta Crystallographica Section B","2003","59","5","606","610","10.1107/S0108768103012266","","","0.71073","MoKa","","0.0617","0.0566","","","0.1511","0.1548","","","","","","1.051","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103949","6.964","0.002","7.568","0.002","9.207","0.003","107.196","0.004","93.527","0.004","112.106","0.004","421.2","0.2","293","2","293","2","","","","","","","","4","P -1","-P 1","2","Strontium bismuth phosphate","Strontium bismuth phosphate","","- Bi3 O10 P2 Sr0.5 -","- Bi3 O10 P2 Sr0.5 -","- Bi6 O20 P4 Sr -","2","1","BK5000","Porob, Digamber G.; Guru Row, T. N.","Synthesis and structure of <i>M</i>~0.5~Bi~3~P~2~O~10~ (<i>M</i> = Ca, Sr, Ba, Pb) series","Acta Crystallographica Section B","2003","59","5","606","610","10.1107/S0108768103012266","","","0.71073","MoKa","","0.0716","0.0686","","","0.1813","0.1839","","","","","","1.02","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103950","7.0141","0.0009","7.6084","0.001","9.2525","0.0012","107.339","0.002","93.086","0.002","112.294","0.002","428.24","0.1","293","2","293","2","","","","","","","","4","P -1","-P 1","2","Barium bismuth phosphate","Barium bismuth phosphate","","- Ba0.5 Bi3 O10 P2 -","- Ba0.5 Bi3 O10 P2 -","- Ba Bi6 O20 P4 -","2","1","BK5000","Porob, Digamber G.; Guru Row, T. N.","Synthesis and structure of <i>M</i>~0.5~Bi~3~P~2~O~10~ (<i>M</i> = Ca, Sr, Ba, Pb) series","Acta Crystallographica Section B","2003","59","5","606","610","10.1107/S0108768103012266","","","0.71073","MoKa","","0.074","0.0686","","","0.177","0.1817","","","","","","1.065","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103951","7.029","0.004","7.627","0.004","9.268","0.005","107.295","0.007","93.4","0.007","112.067","0.007","431.4","0.4","293","2","293","2","","","","","","","","4","P -1","-P 1","2","lead bismuth phosphate","lead bismuth phosphate","","- Bi3 O10 P2 Pb0.5 -","- Bi3 O10 P2 Pb0.5 -","- Bi6 O20 P4 Pb -","2","1","BK5000","Porob, Digamber G.; Guru Row, T. N.","Synthesis and structure of <i>M</i>~0.5~Bi~3~P~2~O~10~ (<i>M</i> = Ca, Sr, Ba, Pb) series","Acta Crystallographica Section B","2003","59","5","606","610","10.1107/S0108768103012266","","","0.71073","MoKa","","0.0656","0.062","","","0.1729","0.1761","","","","","","1.067","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2103952","22.468","0.003","37.01","0.007","18.942","0.003","90","","114.518","0.01","90","","14331","4","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C80 H112 N8 Ni -","- C80 H112 N8 Ni -","- C640 H896 N64 Ni8 -","8","1","BM5000","Helliwell, Madeleine; Teat, Simon J.; Coles, Simon J.; Reeve, William","Temperature-resolved study of the structural behaviour of nickel octahexyl phthalocyanine up to the liquid crystal transition","Acta Crystallographica Section B","2003","59","5","617","624","10.1107/S0108768103014708","","","0.6874","synchrotron","","0.218","0.0751","","","0.155","0.21","","","","","","0.9","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2103953","22.975","0.016","36.38","0.03","18.926","0.014","90","","115.266","0.016","90","","14306","19","323","2","323","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C80 H112 N8 Ni -","- C80 H112 N8 Ni -","- C640 H896 N64 Ni8 -","8","1","BM5000","Helliwell, Madeleine; Teat, Simon J.; Coles, Simon J.; Reeve, William","Temperature-resolved study of the structural behaviour of nickel octahexyl phthalocyanine up to the liquid crystal transition","Acta Crystallographica Section B","2003","59","5","617","624","10.1107/S0108768103014708","","","0.6849","synchrotron","","0.213","0.0872","","","0.213","0.269","","","","","","0.84","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2103954","27.037","0.007","33.449","0.008","19.177","0.004","90","","121.65","0.001","90","","14763","6","328","2","328","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C80 H112 N8 Ni -","- C78 H100 N8 Ni -","- C624 H800 N64 Ni8 -","8","1","BM5000","Helliwell, Madeleine; Teat, Simon J.; Coles, Simon J.; Reeve, William","Temperature-resolved study of the structural behaviour of nickel octahexyl phthalocyanine up to the liquid crystal transition","Acta Crystallographica Section B","2003","59","5","617","624","10.1107/S0108768103014708","","","0.6874","","","0.285","0.174","","","0.395","0.449","","","","","","1.18","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2103955","26.9247","0.0009","33.391","0.003","19.1056","0.0012","90","","121.471","0.001","90","","14650.1","1.7","353","2","353","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C80 H112 N8 Ni -","- C80 H110 N8 Ni -","- C640 H880 N64 Ni8 -","8","1","BM5000","Helliwell, Madeleine; Teat, Simon J.; Coles, Simon J.; Reeve, William","Temperature-resolved study of the structural behaviour of nickel octahexyl phthalocyanine up to the liquid crystal transition","Acta Crystallographica Section B","2003","59","5","617","624","10.1107/S0108768103014708","","","0.6879","synchrotron","","0.323","0.155","","","0.352","0.434","","","","","","0.96","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2103956","14.2624","0.0002","14.2808","0.0002","7.234","0.0001","90.001","0.01","90.509","0.001","90.001","0.01","1473.35","0.04","320","2","","","","","","","","","","3","I -1","-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)","2","lead aluminum fluoride","pentalead trialuminum nonadecafluoride","","- Al3 F19 Pb5 -","- Al3 F19 Pb5 -","- Al12 F76 Pb20 -","4","","BR0115","Abrahams, S. C.; Ravez, J.; Ritter, H.; Ihringer, J.","Structure‒property correlation over five phases and four transitions in Pb~5~Al~3~F~19~","Acta Crystallographica Section B","2003","59","5","557","574","10.1107/S0108768103011509","","","","","","","","","","","","","","2.3","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2103957","11.714","0.003","11.784","0.003","5.8265","0.0009","90","","90","","90","","804.3","0.3","150","1","150","5","","","","","","","","5","P 21 21 2","P 2 2ab","18","","Tetramethylammonium perchlorate","","- C4 H12 Cl N O4 -","- C4 H12 Cl N O4 -","- C16 H48 Cl4 N4 O16 -","4","1","BS0018","Palacios, Elías; Burriel, Ramón; Ferloni, Paolo","The phases of [(CH~3~)~4~N](ClO~4~) at low temperature","Acta Crystallographica Section B","2003","59","5","625","633","10.1107/S0108768103019013","","","0.71073","MoKα","","0.0983","0.0867","","","0.2334","0.2477","","","","","","1.877","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103958","8.2376","0.0014","8.2376","0.0014","5.8256","0.0012","90","","90","","90","","395.31","0.13","210","1","210","5","","","","","","","","5","P 4/n m m :2","-P 4a 2a","129","","tetramethylammonium perchlorate","","- C4 H12 Cl N O4 -","- C4 H12 Cl N O4 -","- C8 H24 Cl2 N2 O8 -","2","0.125","BS0018","Palacios, Elías; Burriel, Ramón; Ferloni, Paolo","The phases of [(CH~3~)~4~N](ClO~4~) at low temperature","Acta Crystallographica Section B","2003","59","5","625","633","10.1107/S0108768103019013","","","0.71073","MoKα","","0.0689","0.0567","","","0.1325","0.1358","","","","","","1.254","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103959","11.566","0.002","11.806","0.002","5.7292","0.0011","90","","90","","90","","782.3","0.2","30","1","30","1","","","","","","","","5","P 21 21 2","P 2 2ab","18","","tetramethylammonium perchlorate","","- C4 H12 Cl N O4 -","- C4 H12 Cl N O4 -","- C16 H48 Cl4 N4 O16 -","4","1","BS0018","Palacios, Elías; Burriel, Ramón; Ferloni, Paolo","The phases of [(CH~3~)~4~N](ClO~4~) at low temperature","Acta Crystallographica Section B","2003","59","5","625","633","10.1107/S0108768103019013","","","1.54056","CuKα~1~","","","","","","","","","","1.49","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103960","11.639","0.003","11.798","0.003","5.779","0.0013","90","","90","","90","","793.6","0.3","100","1","100","1","","","","","","","","5","P 21 21 2","P 2 2ab","18","","tetramethylammonium perchlorate","","- C4 H12 Cl N O4 -","- C4 H12 Cl N O4 -","- C16 H48 Cl4 N4 O16 -","4","1","BS0018","Palacios, Elías; Burriel, Ramón; Ferloni, Paolo","The phases of [(CH~3~)~4~N](ClO~4~) at low temperature","Acta Crystallographica Section B","2003","59","5","625","633","10.1107/S0108768103019013","","","1.54056","CuKα~1~","","","","","","","","","","1.4","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2103961","8.266","0.0004","8.8977","0.0004","8.9116","0.0004","90","","90","","90","","655.43","0.05","122.4","0.4","122","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","BS5000","Madsen, Anders Østergaard; Mason, Sax; Larsen, Sine","A neutron diffraction study of xylitol: derivation of mean square internal vibrations for H atoms from a rigid-body description","Acta Crystallographica Section B","2003","59","5","653","663","10.1107/S010876810301557X","","neutron","0.8395","neutron","","0.0531","","","","","0.054","","","","","","1.4731","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103962","30.278","0.007","5.1414","0.0012","19.355","0.005","90","","115.776","0.007","90","","2713.2","1.1","293","2","293","2","","","","","","","","4","C 1 2 1","C 2y","5","DL-arginineComplex","","","- C19 H44 N8 O10 -","- C19 H44 N8 O10 -","- C76 H176 N32 O40 -","4","1","DE0021","Saraswathi, N. T.; Roy, Siddhartha; Vijayan, M.","X-ray studies on crystalline complexes involving amino acids and peptides. XLI. Commonalities in aggregation and conformation revealed by the crystal structures of the pimelic acid complexes of <small>L</small>-arginine and <small>DL</small>-lysine","Acta Crystallographica Section B","2003","59","5","641","646","10.1107/S0108768103013685","","","0.71073","MoKα","","0.0438","0.0394","","","0.0917","0.0939","","","","","","1.231","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103963","32.811","0.017","11.012","0.006","8.552","0.004","90","","91.333","0.009","90","","3089","3","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","DL-lysine-complex","","","- C9.9 H20 N2 O4.73 -","- C9.9 H20 N2 O4.73 -","- C79.2 H160 N16 O37.84 -","8","1","DE0021","Saraswathi, N. T.; Roy, Siddhartha; Vijayan, M.","X-ray studies on crystalline complexes involving amino acids and peptides. XLI. Commonalities in aggregation and conformation revealed by the crystal structures of the pimelic acid complexes of <small>L</small>-arginine and <small>DL</small>-lysine","Acta Crystallographica Section B","2003","59","5","641","646","10.1107/S0108768103013685","","","0.71073","MoKa","","0.096","0.069","","","0.2191","0.2316","","","","","","1.12","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103964","12.663","0.001","12.098","0.001","7.033","0.001","90","","112.6","0.001","90","","994.7","0.18","90","0.2","90","0.2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C10 H10 Cl2 N2 -","- C10 H10 Cl2 N2 -","- C40 H40 Cl8 N8 -","4","0.5","NA5002","Iyere, Peter Abeta; Boadi, William Y; Atwood, David; Parkin, Sean","Supramolecular aggregation in 4,4'-bipyridin-1,1'-ium dichloride, 4,4'-bipyridin-1,1'-ium dinitrate and 4,4'-bipyridin-1-ium bromide","Acta Crystallographica Section B","2003","59","5","664","669","10.1107/S0108768103011212","","","0.71073","MoKα","","0.0362","0.0259","","","0.0617","0.065","","","","","","1.046","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103965","27.438","0.0016","23.431","0.0012","3.5877","0.0002","90","","90","","90","","2306.5","0.2","90","0.2","90","0.2","","","","","","","","4","F d d 2","F 2 -2d","43","","","","- C10 H10 N4 O6 -","- C10 H10 N4 O6 -","- C80 H80 N32 O48 -","8","0.5","NA5002","Iyere, Peter Abeta; Boadi, William Y; Atwood, David; Parkin, Sean","Supramolecular aggregation in 4,4'-bipyridin-1,1'-ium dichloride, 4,4'-bipyridin-1,1'-ium dinitrate and 4,4'-bipyridin-1-ium bromide","Acta Crystallographica Section B","2003","59","5","664","669","10.1107/S0108768103011212","","","0.71073","MoKα","","0.0297","0.027","","","0.0666","0.0677","","","","","","1.113","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103966","6.7138","0.0004","15.7407","0.0011","9.1732","0.0007","90","","90","","90","","969.42","0.12","293","2","293","2","","","","","","","","4","C m c a","-C 2ac 2","64","","","","- C H3 Na2 O6 -","- C H3 Na2 O6.0002 -","- C8 H24 Na16 O48.0016 -","8","","NA5004","Pritchard, Robin Gavin; Islam, Emran","Sodium percarbonate between 293 and 100K","Acta Crystallographica Section B","2003","59","5","596","605","10.1107/S0108768103012291","","","0.71073","MoKα","","0.0582","0.0276","","","0.0546","0.0644","","","","","","1.043","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2103967","6.703","0.0003","15.7388","0.0007","9.1684","0.0004","90","","90","","90","","967.24","0.07","250","2","250","2","","","","","","","","4","C m c a","-C 2ac 2","64","","","","- C H3 Na2 O6 -","- C H3 Na2 O6.0002 -","- C8 H24 Na16 O48.0016 -","8","","NA5004","Pritchard, Robin Gavin; Islam, Emran","Sodium percarbonate between 293 and 100K","Acta Crystallographica Section B","2003","59","5","596","605","10.1107/S0108768103012291","","","0.71073","MoKα","","0.0313","0.026","","","0.0614","0.0649","","","","","","1.075","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2103968","6.6971","0.0002","15.741","0.0006","9.1635","0.0003","90","","90","","90","","966.01","0.06","240","2","240","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C H3 Na2 O6 -","- C H3 Na2 O6.016 -","- C8 H24 Na16 O48.128 -","8","1","NA5004","Pritchard, Robin Gavin; Islam, Emran","Sodium percarbonate between 293 and 100K","Acta Crystallographica Section B","2003","59","5","596","605","10.1107/S0108768103012291","","","0.71073","MoKα","","0.0449","0.0281","","","0.0654","0.0735","","","","","","1.038","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103969","6.6871","0.0002","15.7473","0.0006","9.154","0.0003","90","","90","","90","","963.95","0.06","223","2","223","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C H3 Na2 O6 -","- C H3 Na2 O6.0188 -","- C8 H24 Na16 O48.1504 -","8","1","NA5004","Pritchard, Robin Gavin; Islam, Emran","Sodium percarbonate between 293 and 100K","Acta Crystallographica Section B","2003","59","5","596","605","10.1107/S0108768103012291","","","0.71073","MoKα","","0.0405","0.0288","","","0.0687","0.0745","","","","","","1.05","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103970","6.6592","0.0002","15.7511","0.0008","9.1254","0.0004","90","","90","","90","","957.16","0.07","150","2","150","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C H3 Na2 O6 -","- C H3 Na2 O6 -","- C8 H24 Na16 O48 -","8","1","NA5004","Pritchard, Robin Gavin; Islam, Emran","Sodium percarbonate between 293 and 100K","Acta Crystallographica Section B","2003","59","5","596","605","10.1107/S0108768103012291","","","0.71073","MoKα","","0.038","0.0269","","","0.0597","0.0644","","","","","","1.027","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103971","6.6521","0.0003","15.7579","0.0008","9.1062","0.0004","90","","90","","90","","954.54","0.08","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C H3 Na2 O6 -","- C H3 Na2 O6 -","- C8 H24 Na16 O48 -","8","1","NA5004","Pritchard, Robin Gavin; Islam, Emran","Sodium percarbonate between 293 and 100K","Acta Crystallographica Section B","2003","59","5","596","605","10.1107/S0108768103012291","","","0.71073","MoKα","","0.0385","0.0271","","","0.0627","0.0676","","","","","","1.043","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103972","9.224","0.004","15.805","0.004","6.747","0.002","90","","90","","90","","983.6","0.6","293","2","293","2","","","","","","","","4","A c a m","-A 2 2ab","64","","","","- C H3 Na2 O6 -","- C H4 Na2 O6.01 -","- C8 H32 Na16 O48.08 -","8","","NA5004","Pritchard, Robin Gavin; Islam, Emran","Sodium percarbonate between 293 and 100K","Acta Crystallographica Section B","2003","59","5","596","605","10.1107/S0108768103012291","","","1.5418","CuKα","","0.0638","0.0638","","","0.1586","0.1586","","","","","","1.075","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2103973","9.183","0.001","15.745","0.001","6.73","0.001","90","","90","","90","","973.07","0.19","293","2","293","2","","","","","","","","4","A b a 2","A 2 -2ab","41","","","","- C H3 Na2 O6 -","- C H3 Na2 O6 -","- C8 H24 Na16 O48 -","8","","NA5004","Pritchard, Robin Gavin; Islam, Emran","Sodium percarbonate between 293 and 100K","Acta Crystallographica Section B","2003","59","5","596","605","10.1107/S0108768103012291","","","1.5418","CuKα","","0.0317","0.0317","","","0.0858","0.0858","","","","","","1.159","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2103974","6.73","0.0004","15.745","0.0011","9.183","0.0007","90","","90","","90","","973.07","0.12","293","2","293","2","","","","","","","","4","C m c a","-C 2ac 2","64","","","","- C H3 Na2 O6 -","- C H3 Na2 O5.999 -","- C8 H24 Na16 O47.992 -","8","","NA5004","Pritchard, Robin Gavin; Islam, Emran","Sodium percarbonate between 293 and 100K","Acta Crystallographica Section B","2003","59","5","596","605","10.1107/S0108768103012291","","","1.5418","CuKα","","0.0377","0.0377","","","0.0865","0.0865","","","","","","1.327","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103975","12.9625","0.0015","6.5031","0.0003","10.5615","0.0003","90","","90","","90","","890.3","0.11","293","2","293","1","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- O10 P2 Rb2 Ti2 -","- O10 P2 Rb2 Ti2 -","- O40 P8 Rb8 Ti8 -","4","1","OS0109","Norberg, Stefan T.; Gustafsson, Joacim; Mellander, Bengt-Erik","Phase transitions in KTP isostructures: correlation between structure and <i>T</i>~<i>c~</i> in germanium-doped RbTiOPO~4~","Acta Crystallographica Section B","2003","59","5","588","595","10.1107/S0108768103018688","","","0.71073","MoKα","","0.024","0.024","","0.037","0.037","0.037","","","1.127","","","1.127","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2103976","12.9386","0.0018","6.5085","0.0008","10.4408","0.001","90","","90","","90","","879.23","0.18","293","2","293","1","","","","","","","","5","P n a 21","P 2c -2n","33","","","","- Ge0.121 O10 P2 Rb2 Ti1.879 -","- Ge0.121 O10 P2 Rb2 Ti1.879 -","- Ge0.484 O40 P8 Rb8 Ti7.516 -","4","1","OS0109","Norberg, Stefan T.; Gustafsson, Joacim; Mellander, Bengt-Erik","Phase transitions in KTP isostructures: correlation between structure and <i>T</i>~<i>c~</i> in germanium-doped RbTiOPO~4~","Acta Crystallographica Section B","2003","59","5","588","595","10.1107/S0108768103018688","","","0.71073","MoKα","","0.021","0.021","","0.032","0.032","0.032","","","1.046","","","1.046","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2103977","12.9179","0.0012","6.5189","0.0008","10.3633","0.0014","90","","90","","90","","872.7","0.18","293","2","293","1","","","","","","","","5","P n a 21","P 2c -2n","33","","","","- Ge0.35 O10 P2 Rb2 Ti1.65 -","- Ge0.35 O10 P2 Rb2 Ti1.65 -","- Ge1.4 O40 P8 Rb8 Ti6.6 -","4","1","OS0109","Norberg, Stefan T.; Gustafsson, Joacim; Mellander, Bengt-Erik","Phase transitions in KTP isostructures: correlation between structure and <i>T</i>~<i>c~</i> in germanium-doped RbTiOPO~4~","Acta Crystallographica Section B","2003","59","5","588","595","10.1107/S0108768103018688","","","0.71073","MoKα","","0.025","0.025","","0.039","0.039","0.039","","","1.044","","","1.044","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2103978","6.9337","0.0003","7.0196","0.0004","17.8033","0.0008","87.468","0.004","87.615","0.004","79.09","0.004","849.54","0.07","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","sodium tetrairon pentamolybdate","","- Fe4 Mo5 Na O20 -","- Fe4 Mo5 Na O20 -","- Fe8 Mo10 Na2 O40 -","2","1","OS5002","Muessig, E.; Bramnik, K.G.; Ehrenberg, H.","Structural investigation of the Na‒Fe‒Mo‒O system","Acta Crystallographica Section B","2003","59","5","611","616","10.1107/S0108768103016598","","","0.71073","MoKα","","0.0428","0.0315","","","0.0751","0.0778","","","","","","1.126","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103979","6.9253","0.0004","6.9513","0.0004","11.06","0.0009","80.205","0.006","83.679","0.006","80.818","0.005","516.06","0.06","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- Fe2 Mo3 Na O12 -","- Fe2 Mo3 Na O12 -","- Fe4 Mo6 Na2 O24 -","2","1","OS5002","Muessig, E.; Bramnik, K.G.; Ehrenberg, H.","Structural investigation of the Na‒Fe‒Mo‒O system","Acta Crystallographica Section B","2003","59","5","611","616","10.1107/S0108768103016598","","","0.71073","MoKα","","0.0358","0.0311","","","0.0787","0.0805","","","","","","1.138","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103980","6.834","0.001","6.893","0.001","11.667","0.003","76.23","0.02","75.78","0.02","87.76","0.02","517.33","0.18","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- Fe2 Mo3 Na O12 -","- Fe2 Mo3 Na O12 -","- Fe4 Mo6 Na2 O24 -","2","1","OS5002","Muessig, E.; Bramnik, K.G.; Ehrenberg, H.","Structural investigation of the Na‒Fe‒Mo‒O system","Acta Crystallographica Section B","2003","59","5","611","616","10.1107/S0108768103016598","","","0.71073","MoKα","","0.108","0.0364","","","0.08","0.1292","","","","","","0.59","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103981","12.646","0.003","13.685","0.003","7.206","0.002","90","","112.56","0.03","90","","1151.6","0.6","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Fe2 Mo3 Na3 O12 -","- Fe2 Mo3 Na3 O12 -","- Fe8 Mo12 Na12 O48 -","4","0.5","OS5002","Muessig, E.; Bramnik, K.G.; Ehrenberg, H.","Structural investigation of the Na‒Fe‒Mo‒O system","Acta Crystallographica Section B","2003","59","5","611","616","10.1107/S0108768103016598","","","0.71073","MoKα","","0.0921","0.0617","","","0.1756","0.1956","","","","","","1.143","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103982","3.857719","0.000007","3.857719","","3.857719","","90","","90","","90","","57.4106","0.0001","","","","","","","","","","","","3","P m -3 m","-P 4 2 3","221","","","","- Na0.74 O3 W -","- Na0.74 O3 W -","- Na0.74 O3 W -","1","0.0208333","WS0005","Darlington, C. N. W.; Hriljac, J. A.; Knight, K. S.","Structures of Na~0.74~WO~3~","Acta Crystallographica Section B","2003","59","5","584","587","10.1107/S0108768103015738","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103983","5.44556","0.00002","5.445564","","3.85598","0.00003","90","","90","","90","","114.346","0.001","","","","","","","","","","","","3","P 4/m b m","-P 4 2ab","127","","","","- Na0.74 O3 W -","- Na0.74 O3 W -","- Na1.48 O6 W2 -","2","0.125","WS0005","Darlington, C. N. W.; Hriljac, J. A.; Knight, K. S.","Structures of Na~0.74~WO~3~","Acta Crystallographica Section B","2003","59","5","584","587","10.1107/S0108768103015738","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103984","7.7019","0.00003","7.701902","","7.69267","0.00006","90","","90","","90","","456.324","0.004","","","","","","","","","","","","3","I 4/m m m","-I 4 2","139","","","","- Na0.74 O3 W -","- Na0.74 O3 W -","- Na5.92 O24 W8 -","8","0.25","WS0005","Darlington, C. N. W.; Hriljac, J. A.; Knight, K. S.","Structures of Na~0.74~WO~3~","Acta Crystallographica Section B","2003","59","5","584","587","10.1107/S0108768103015738","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103985","7.693272","0.000017","7.693272","","7.693272","","90","","90","","90","","455.337","0.001","","","","","","","","","","","","3","I m -3","-I 2 2 3","204","","","","- Na0.74 O3 W -","- Na0.74 O3 W -","- Na5.92 O24 W8 -","8","0.166667","WS0005","Darlington, C. N. W.; Hriljac, J. A.; Knight, K. S.","Structures of Na~0.74~WO~3~","Acta Crystallographica Section B","2003","59","5","584","587","10.1107/S0108768103015738","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103986","8.8859","0.0013","14.594","0.002","8.0395","0.0011","90","","96.505","0.014","90","","1035.9","0.3","293","2","293","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H12 -","- C60 H48 -","4","1","BK0138","Turowska-Tyrk, Ilona; Trzop, Elżbieta","Monitoring structural transformations in crystals. 6. The [4+4] photodimerization of 9-methylanthracene","Acta Crystallographica Section B","2003","59","6","779","786","10.1107/S0108768103023255","","","0.71073","MoKα","","0.0819","0.0596","","","0.1802","0.2035","","","","","","1.121","","","","has coordinates,has Fobs","201972","2020-10-21","18:00:00",""
"2103987","8.8804","0.0014","14.593","0.003","8.0508","0.0014","90","","96.46","0.016","90","","1036.7","0.3","293","2","293","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H11.652 -","- C60 H46.608 -","4","1","BK0138","Turowska-Tyrk, Ilona; Trzop, Elżbieta","Monitoring structural transformations in crystals. 6. The [4+4] photodimerization of 9-methylanthracene","Acta Crystallographica Section B","2003","59","6","779","786","10.1107/S0108768103023255","","","0.71073","MoKα","","0.0924","0.0676","","","0.2038","0.2382","","","","","","1.124","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2103988","8.8789","0.0013","14.592","0.002","8.0602","0.0012","90","","96.48","0.016","90","","1037.6","0.3","293","2","293","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H11.472 -","- C60 H45.888 -","4","1","BK0138","Turowska-Tyrk, Ilona; Trzop, Elżbieta","Monitoring structural transformations in crystals. 6. The [4+4] photodimerization of 9-methylanthracene","Acta Crystallographica Section B","2003","59","6","779","786","10.1107/S0108768103023255","","","0.71073","MoKα","","0.094","0.0691","","","0.2072","0.2383","","","","","","1.108","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103989","8.8738","0.0013","14.593","0.002","8.0674","0.0012","90","","96.465","0.015","90","","1038","0.3","293","2","293","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H11.232 -","- C60 H44.928 -","4","1","BK0138","Turowska-Tyrk, Ilona; Trzop, Elżbieta","Monitoring structural transformations in crystals. 6. The [4+4] photodimerization of 9-methylanthracene","Acta Crystallographica Section B","2003","59","6","779","786","10.1107/S0108768103023255","","","0.71073","MoKα","","0.1015","0.0713","","","0.2091","0.2453","","","","","","1.11","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103990","8.8718","0.0013","14.587","0.002","8.0776","0.0012","90","","96.489","0.015","90","","1038.6","0.3","293","2","293","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H11.016 -","- C60 H44.064 -","4","1","BK0138","Turowska-Tyrk, Ilona; Trzop, Elżbieta","Monitoring structural transformations in crystals. 6. The [4+4] photodimerization of 9-methylanthracene","Acta Crystallographica Section B","2003","59","6","779","786","10.1107/S0108768103023255","","","0.71073","MoKα","","0.1049","0.074","","","0.2271","0.2652","","","","","","1.146","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103991","8.8652","0.0013","14.573","0.002","8.0993","0.0013","90","","96.499","0.016","90","","1039.6","0.3","293","2","293","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H10.68 -","- C60 H42.72 -","4","1","BK0138","Turowska-Tyrk, Ilona; Trzop, Elżbieta","Monitoring structural transformations in crystals. 6. The [4+4] photodimerization of 9-methylanthracene","Acta Crystallographica Section B","2003","59","6","779","786","10.1107/S0108768103023255","","","0.71073","MoKα","","0.1158","0.0788","","","0.2462","0.2869","","","","","","1.106","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103992","8.8574","0.0016","14.556","0.003","8.1209","0.0015","90","","96.58","0.02","90","","1040.1","0.3","293","2","293","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H10.188 -","- C60 H40.752 -","4","1","BK0138","Turowska-Tyrk, Ilona; Trzop, Elżbieta","Monitoring structural transformations in crystals. 6. The [4+4] photodimerization of 9-methylanthracene","Acta Crystallographica Section B","2003","59","6","779","786","10.1107/S0108768103023255","","","0.71073","MoKα","","0.1365","0.0953","","","0.3024","0.3521","","","","","","1.214","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103993","8.847","0.0016","14.539","0.003","8.1361","0.0016","90","","96.67","0.02","90","","1039.4","0.4","293","2","293","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H9.852 -","- C60 H39.408 -","4","1","BK0138","Turowska-Tyrk, Ilona; Trzop, Elżbieta","Monitoring structural transformations in crystals. 6. The [4+4] photodimerization of 9-methylanthracene","Acta Crystallographica Section B","2003","59","6","779","786","10.1107/S0108768103023255","","","0.71073","MoKα","","0.1473","0.1035","","","0.3254","0.3749","","","","","","1.265","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103994","8.8359","0.0017","14.519","0.003","8.1512","0.0019","90","","96.74","0.02","90","","1038.5","0.4","293","2","293","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H12 -","- C60 H48 -","4","1","BK0138","Turowska-Tyrk, Ilona; Trzop, Elżbieta","Monitoring structural transformations in crystals. 6. The [4+4] photodimerization of 9-methylanthracene","Acta Crystallographica Section B","2003","59","6","779","786","10.1107/S0108768103023255","","","0.71073","MoKα","","0.1497","0.1094","","","0.3376","0.3853","","","","","","1.337","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103995","8.83","0.002","14.486","0.004","8.169","0.002","90","","96.75","0.03","90","","1037.7","0.5","293","2","293","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H12 -","- C60 H48 -","4","1","BK0138","Turowska-Tyrk, Ilona; Trzop, Elżbieta","Monitoring structural transformations in crystals. 6. The [4+4] photodimerization of 9-methylanthracene","Acta Crystallographica Section B","2003","59","6","779","786","10.1107/S0108768103023255","","","0.71073","MoKα","","0.1781","0.1305","","","0.3711","0.4246","","","","","","1.422","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103996","8.819","0.002","14.474","0.004","8.183","0.003","90","","96.84","0.03","90","","1037.1","0.5","293","2","293","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 -","- C15 H12 -","- C60 H48 -","4","1","BK0138","Turowska-Tyrk, Ilona; Trzop, Elżbieta","Monitoring structural transformations in crystals. 6. The [4+4] photodimerization of 9-methylanthracene","Acta Crystallographica Section B","2003","59","6","779","786","10.1107/S0108768103023255","","","0.71073","MoKα","","0.1839","0.1353","","","0.3909","0.4353","","","","","","1.436","","","","has coordinates,has disorder,has Fobs","176768","2020-10-21","18:00:00",""
"2103997","9.765","0.0013","13.6035","0.0019","8.1177","0.001","90","","113.308","0.015","90","","990.3","0.3","293","2","293","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C30 H24 -","- C30 H24 -","- C60 H48 -","2","0.5","BK0138","Turowska-Tyrk, Ilona; Trzop, Elżbieta","Monitoring structural transformations in crystals. 6. The [4+4] photodimerization of 9-methylanthracene","Acta Crystallographica Section B","2003","59","6","779","786","10.1107/S0108768103023255","","","0.71073","MoKα","","0.1196","0.0784","","","0.206","0.2496","","","","","","1.071","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2103998","7.765","0.002","11.59","0.002","13.172","0.002","90","0.002","90","0.002","90","0.002","1185.4","0.4","93","2","93","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","BMTE","E-1,2-bis(3-methoxy-2-thienyl)ethene","","- C12 H12 O2 S2 -","- C12 H12 O2 S2 -","- C48 H48 O8 S8 -","4","0.5","BM5001","Blockhuys, Frank; Vande Velde, Christophe M. L.; Maes, Stefan T.; Peten, Carl; Geise, Herman J.; Van Alsenoy, Christian; Lenstra, Albert T. H.","Molecular and crystal properties of <i>E</i>-1,2-bis(3-methoxy-2-thienyl)ethene: static disorder in the crystal","Acta Crystallographica Section B","2003","59","6","770","778","10.1107/S0108768103021013","","","0.71073","MoKα","","0.0888","0.0489","","","0.1294","0.152","","","","","","1.022","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2103999","7.79","0.001","11.604","0.001","13.185","0.001","90","0.002","90","0.002","90","0.002","1191.9","0.2","123","2","123","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","BMTE","E-1,2-bis(3-methoxy-2-thienyl)ethene","","- C12 H12 O2 S2 -","- C12 H12 O2 S2 -","- C48 H48 O8 S8 -","4","0.5","BM5001","Blockhuys, Frank; Vande Velde, Christophe M. L.; Maes, Stefan T.; Peten, Carl; Geise, Herman J.; Van Alsenoy, Christian; Lenstra, Albert T. H.","Molecular and crystal properties of <i>E</i>-1,2-bis(3-methoxy-2-thienyl)ethene: static disorder in the crystal","Acta Crystallographica Section B","2003","59","6","770","778","10.1107/S0108768103021013","","","0.71073","MoKα","","0.0831","0.0455","","","0.1174","0.1344","","","","","","1.029","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104000","7.819","0.001","11.627","0.001","13.206","0.001","90","0.002","90","0.002","90","0.002","1200.6","0.2","173","2","173","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","BMTE","E-1,2-bis(3-methoxy-2-thienyl)ethene","","- C12 H12 O2 S2 -","- C12 H12 O2 S2 -","- C48 H48 O8 S8 -","4","0.5","BM5001","Blockhuys, Frank; Vande Velde, Christophe M. L.; Maes, Stefan T.; Peten, Carl; Geise, Herman J.; Van Alsenoy, Christian; Lenstra, Albert T. H.","Molecular and crystal properties of <i>E</i>-1,2-bis(3-methoxy-2-thienyl)ethene: static disorder in the crystal","Acta Crystallographica Section B","2003","59","6","770","778","10.1107/S0108768103021013","","","0.71073","MoKα","","0.1165","0.0545","","","0.1521","0.1914","","","","","","0.94","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104001","7.935","0.001","11.712","0.001","13.218","0.001","90","0.002","90","0.002","90","0.002","1228.4","0.2","293","2","293","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","BMTE","E-1,2-bis(3-methoxy-2-thienyl)ethene","","- C12 H12 O2 S2 -","- C12 H12 O2 S2 -","- C48 H48 O8 S8 -","4","0.5","BM5001","Blockhuys, Frank; Vande Velde, Christophe M. L.; Maes, Stefan T.; Peten, Carl; Geise, Herman J.; Van Alsenoy, Christian; Lenstra, Albert T. H.","Molecular and crystal properties of <i>E</i>-1,2-bis(3-methoxy-2-thienyl)ethene: static disorder in the crystal","Acta Crystallographica Section B","2003","59","6","770","778","10.1107/S0108768103021013","","","0.71073","MoKα","","0.0894","0.0486","","","0.1259","0.1492","","","","","","1.039","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104002","7.765","0.002","11.59","0.002","13.172","0.002","90","0.002","90","0.002","90","0.002","1185.4","0.4","93","2","93","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","BMTE","E-1,2-bis(3-methoxy-2-thienyl)ethene","","- C12 H12 O2 S2 -","- C12 H12 O2 S2 -","- C48 H48 O8 S8 -","4","0.5","BM5001","Blockhuys, Frank; Vande Velde, Christophe M. L.; Maes, Stefan T.; Peten, Carl; Geise, Herman J.; Van Alsenoy, Christian; Lenstra, Albert T. H.","Molecular and crystal properties of <i>E</i>-1,2-bis(3-methoxy-2-thienyl)ethene: static disorder in the crystal","Acta Crystallographica Section B","2003","59","6","770","778","10.1107/S0108768103021013","","","0.71073","MoKα","","0.0829","0.0424","","","0.1087","0.1278","","","","","","1.043","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104003","7.79","0.001","11.604","0.002","13.185","0.002","90","0.002","90","0.002","90","0.002","1191.9","0.3","123","2","123","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","BMTE","E-1,2-bis(3-methoxy-2-thienyl)ethene","","- C12 H12 O2 S2 -","- C12 H12 O2 S2 -","- C48 H48 O8 S8 -","4","0.5","BM5001","Blockhuys, Frank; Vande Velde, Christophe M. L.; Maes, Stefan T.; Peten, Carl; Geise, Herman J.; Van Alsenoy, Christian; Lenstra, Albert T. H.","Molecular and crystal properties of <i>E</i>-1,2-bis(3-methoxy-2-thienyl)ethene: static disorder in the crystal","Acta Crystallographica Section B","2003","59","6","770","778","10.1107/S0108768103021013","","","0.71073","MoKα","","0.0754","0.0379","","","0.0949","0.1084","","","","","","1.053","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104004","7.819","0.001","11.627","0.001","13.206","0.001","90","0.002","90","0.002","90","0.002","1200.6","0.2","173","2","173","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","BMTE","E-1,2-bis(3-methoxy-2-thienyl)ethene","","- C12 H12 O2 S2 -","- C12 H12 O2 S2 -","- C48 H48 O8 S8 -","4","0.5","BM5001","Blockhuys, Frank; Vande Velde, Christophe M. L.; Maes, Stefan T.; Peten, Carl; Geise, Herman J.; Van Alsenoy, Christian; Lenstra, Albert T. H.","Molecular and crystal properties of <i>E</i>-1,2-bis(3-methoxy-2-thienyl)ethene: static disorder in the crystal","Acta Crystallographica Section B","2003","59","6","770","778","10.1107/S0108768103021013","","","0.71073","MoKα","","0.1157","0.0532","","","0.1647","0.2049","","","","","","1.023","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104005","7.864","0.001","11.662","0.001","13.218","0.001","90","0.002","90","0.002","90","0.002","1212.2","0.2","223","2","223","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","BMTE","E-1,2-bis(3-methoxy-2-thienyl)ethene","","- C12 H12 O2 S2 -","- C12 H12 O2 S2 -","- C48 H48 O8 S8 -","4","0.5","BM5001","Blockhuys, Frank; Vande Velde, Christophe M. L.; Maes, Stefan T.; Peten, Carl; Geise, Herman J.; Van Alsenoy, Christian; Lenstra, Albert T. H.","Molecular and crystal properties of <i>E</i>-1,2-bis(3-methoxy-2-thienyl)ethene: static disorder in the crystal","Acta Crystallographica Section B","2003","59","6","770","778","10.1107/S0108768103021013","","","0.71073","MoKα","","0.1529","0.0523","","","0.106","0.1433","","","","","","0.939","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104006","7.935","0.001","11.712","0.001","13.218","0.001","90","0.002","90","0.002","90","0.002","1228.4","0.2","293","2","293","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","BMTE","E-1,2-bis(3-methoxy-2-thienyl)ethene","","- C12 H12 O2 S2 -","- C12 H12 O2 S2 -","- C48 H48 O8 S8 -","4","0.5","BM5001","Blockhuys, Frank; Vande Velde, Christophe M. L.; Maes, Stefan T.; Peten, Carl; Geise, Herman J.; Van Alsenoy, Christian; Lenstra, Albert T. H.","Molecular and crystal properties of <i>E</i>-1,2-bis(3-methoxy-2-thienyl)ethene: static disorder in the crystal","Acta Crystallographica Section B","2003","59","6","770","778","10.1107/S0108768103021013","","","0.71073","MoKα","","0.0861","0.0454","","","0.0977","0.1152","","","","","","1.022","","","","has coordinates,has disorder","176768","2020-10-21","18:00:00",""
"2104007","7.864","0.001","11.662","0.001","13.218","0.001","90","0.002","90","0.002","90","0.002","1212.2","0.2","223","2","223","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","BMTE","E-1,2-bis(3-methoxy-2-thienyl)ethene","","- C12 H12 O2 S2 -","- C12 H12 O2 S2 -","- C48 H48 O8 S8 -","4","0.5","BM5001","Blockhuys, Frank; Vande Velde, Christophe M. L.; Maes, Stefan T.; Peten, Carl; Geise, Herman J.; Van Alsenoy, Christian; Lenstra, Albert T. H.","Molecular and crystal properties of <i>E</i>-1,2-bis(3-methoxy-2-thienyl)ethene: static disorder in the crystal","Acta Crystallographica Section B","2003","59","6","770","778","10.1107/S0108768103021013","","","0.71073","MoKα","","0.1561","0.0562","","","0.1339","0.1738","","","","","","1.008","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104008","10.0605","0.0004","3.7108","0.0003","11.9633","0.0006","90","","100.927","0.004","90","","438.52","0.05","95","1","95","1","","","","","","","","2","P 1 c 1","P -2yc","7","","","","- O13 V6 -","- O13 V6 -","- O26 V12 -","2","1","BM5002","Höwing, Jonas; Gustafsson, Torbjörn; Thomas, John O.","Low-temperature structure of V~6~O~13~","Acta Crystallographica Section B","2003","59","6","747","752","10.1107/S0108768103023437","","","0.71073","MoKα","","0.0335","0.0335","","0.0581","","0.0581","","","2.6","","","2.6","","","","has coordinates,has Fobs","190342","2020-10-21","18:00:00",""
"2104009","10.0543","0.0001","3.708","0.0001","11.9554","0.0001","90","","100.914","0.001","90","","437.652","0.013","95","2","95","2","","","","","","","","2","P 1 c 1","P -2yc","7","","","","- O13 V6 -","- O13 V6 -","- O26 V12 -","2","1","BM5002","Höwing, Jonas; Gustafsson, Torbjörn; Thomas, John O.","Low-temperature structure of V~6~O~13~","Acta Crystallographica Section B","2003","59","6","747","752","10.1107/S0108768103023437","","","0.71073","MoKα","","0.0779","0.0779","","","0.0826","0.0826","","","","0.58","0.58","0.58","","","","has coordinates,has Fobs","190342","2020-10-21","18:00:00",""
"2104010","7.3561","0.0002","9.5856","0.0002","10.1478","0.0003","65.203","0.002","72.699","0.003","77.099","0.003","616.16","0.03","20","2","20","2","","","","","","","","4","P -1","-P 1","2","","","","- C30 H22 N4 O8 -","- C30 H22 N4 O8 -","- C30 H22 N4 O8 -","1","0.5","BS5001","Cowan, John A.; Howard, Judith A. K.; McIntyre, Garry J.; Lo, Samuel M.-F.; Williams, Ian D.","Variable-temperature neutron diffraction studies of the short, strong N···O hydrogen bonds in the 1:2 co-crystal of benzene-1,2,4,5-tetracarboxylic acid and 4,4'-bipyridyl","Acta Crystallographica Section B","2003","59","6","794","801","10.1107/S0108768103024984","","neutron","1.3102","neutron","","0.0361","0.0328","","","0.0842","0.0856","","","","","","1.157","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104011","7.5011","0.0002","9.7868","0.0003","10.2303","0.0003","64.14","0.003","71.682","0.003","75.516","0.003","635.93","0.04","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C30 H22 N4 O8 -","- C30 H22 N4 O8 -","- C30 H22 N4 O8 -","1","0.5","BS5001","Cowan, John A.; Howard, Judith A. K.; McIntyre, Garry J.; Lo, Samuel M.-F.; Williams, Ian D.","Variable-temperature neutron diffraction studies of the short, strong N···O hydrogen bonds in the 1:2 co-crystal of benzene-1,2,4,5-tetracarboxylic acid and 4,4'-bipyridyl","Acta Crystallographica Section B","2003","59","6","794","801","10.1107/S0108768103024984","","neutron","1.302","neutron","","0.0419","0.035","","","0.083","0.0875","","","","","","1.048","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104012","7.541","0.001","9.715","0.001","10.204","0.001","64.51","0.01","72.03","0.01","76.08","0.01","636.79","0.14","200","2","200","2","","","","","","","","4","P -1","-P 1","2","","","","- C30 H22 N4 O8 -","- C30 H22 N4 O8 -","- C30 H22 N4 O8 -","1","0.5","BS5001","Cowan, John A.; Howard, Judith A. K.; McIntyre, Garry J.; Lo, Samuel M.-F.; Williams, Ian D.","Variable-temperature neutron diffraction studies of the short, strong N···O hydrogen bonds in the 1:2 co-crystal of benzene-1,2,4,5-tetracarboxylic acid and 4,4'-bipyridyl","Acta Crystallographica Section B","2003","59","6","794","801","10.1107/S0108768103024984","","neutron","","neutron","","0.1022","0.0524","","","0.1188","0.1249","","","","","","1.276","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104013","7.357","0.002","9.587","0.003","10.147","0.003","65.256","0.004","72.687","0.004","77.052","0.004","616.4","0.3","30","2","30","2","","","","","","","","4","P -1","-P 1","2","","","","- C30 H22 N4 O8 -","- C30 H22 N4 O8 -","- C30 H22 N4 O8 -","1","0.5","BS5001","Cowan, John A.; Howard, Judith A. K.; McIntyre, Garry J.; Lo, Samuel M.-F.; Williams, Ian D.","Variable-temperature neutron diffraction studies of the short, strong N···O hydrogen bonds in the 1:2 co-crystal of benzene-1,2,4,5-tetracarboxylic acid and 4,4'-bipyridyl","Acta Crystallographica Section B","2003","59","6","794","801","10.1107/S0108768103024984","","","0.71073","MoKα","","0.0431","0.0339","","","0.0866","0.0889","","","","","","1.657","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104014","9.556","0.001","9.563","0.001","9.615","0.001","90","","103.58","0.01","90","","854.1","0.2","115","1","115","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","AlPO~4~-15","","","- Al2 H9 N O11 P2 -","- Al2 H9 N O11 P2 -","- Al8 H36 N4 O44 P8 -","4","1","CK0023","Aubert, Emmanuel; Porcher, Florence; Souhassou, Mohamed; Lecomte, Claude","Characterization of intra-framework and guest/host interactions in the AlPO~4~-15 molecular sieve by charge-density analysis","Acta Crystallographica, Section B: Structural Science","2003","59","6","687","700","10.1107/S0108768103017075","","","0.7107","MoKα","","0.0102","0.0102","","0.0066","","0.0066","","","1.652","","","1.652","","","","has coordinates","294027","2024-08-07","11:40:55",""
"2104015","3.8951","","3.8951","","7.9343","","90","","90","","90","","120.378","","293","","293","","","","","","","","","2","P 4/n","-P 4a","","","","","- Gd S1.82 -","- Gd S1.82 -","- Gd2 S3.64 -","2","","CK5000","Tamazyan, Rafael; van Smaalen, Sander; Vasilyeva, Inga Grigorevna; Arnold, Heinrich","Two-dimensionally modulated structure of the rare-earth polysulfide GdS~2{-~<i>x</i>} (<i>x</i> = 0.18 ≃13/72)","Acta Crystallographica Section B","2003","59","6","709","719","10.1107/S0108768103022213","","","0.71069","MoKα","","0.1577","0.0396","","","0.0608","0.0936","","","","","","0.73","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2104016","9.03","0.002","4.338","0.001","12.511","0.003","90","","89.9","0.03","90","","490.1","0.2","293","","293","","","","","","","","","2","","","","","","","- Co Zn7.8 -","","","2","","SN5001","Lind, Hanna; Boström, Magnus; Petříček, Vaclav; Lidin, Sven","Structure of δ~1~-CoZn~7.8~, an example of a phason pinning‒unpinning transformation?","Acta Crystallographica Section B","2003","59","6","720","729","10.1107/S0108768103019694","","","0.71069","MoKα","","0.114","0.0624","","","0.0668","0.0687","","","","","","2.92","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104017","35.259","0.002","7.7634","0.0005","20.9373","0.0012","90","","118.715","0.007","90","","5026.3","0.6","295","2","295","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","doxazosin mesylate","4-Amino-2-[4-[(2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl]piperazin-1-yl]- 6,7-dimethoxyquinazoline methanesulfonate","","- C24 H29 N5 O8 S -","- C24 H29 N5 O8 S -","- C192 H232 N40 O64 S8 -","8","1","SX5006","Chernyshev, Vladimir V.; Machon, Denis; Fitch, Andrew N.; Zaitsev, Sergei A.; Yatsenko, Alexandr V.; Shmakov, Alexandr N.; Weber, Hans-Peter","Protonation site and hydrogen bonding in anhydrous and hydrated crystalline forms of doxazosin mesylate from powder data","Acta Crystallographica Section B","2003","59","6","787","793","10.1107/S0108768103022729","","","0.79985","synchrotron","","","","","","","","","","2.27","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104018","8.2956","0.0006","32.1542","0.0015","10.6473","0.0008","90","","107.372","0.007","90","","2710.5","0.3","295","2","295","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","doxazosin mesylate dihydrate","4-Amino-2-[4-[(2,3-dihydro-1,4-benzodioxin-2-yl)carbonyl]piperazin-1-yl]- 6,7-dimethoxyquinazoline methanesulfonate dihydrate","","- C24 H33 N5 O10 S -","- C24 H33 N5 O10 S -","- C96 H132 N20 O40 S4 -","4","1","SX5006","Chernyshev, Vladimir V.; Machon, Denis; Fitch, Andrew N.; Zaitsev, Sergei A.; Yatsenko, Alexandr V.; Shmakov, Alexandr N.; Weber, Hans-Peter","Protonation site and hydrogen bonding in anhydrous and hydrated crystalline forms of doxazosin mesylate from powder data","Acta Crystallographica Section B","2003","59","6","787","793","10.1107/S0108768103022729","","","0.69999","synchrotron","","","","","","","","","","2.63","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104019","8.2699","0.00011","11.0102","0.0003","8.16917","0.00011","90","","90","","90","","743.83","0.02","295","","295","","","","","","","","","4","C m c m","-C 2c 2","63","Potasium bis(oxalato)borate","Potasium bis(oxalato)borate","","- C4 B K O8 -","- C4 B K O8 -","- C16 B4 K4 O32 -","4","0.25","TA5002","Zavalij, Peter Y.; Yang, Shoufeng; Whittingham, M. Stanley","Structures of potassium, sodium and lithium bis(oxalato)borate salts from powder diffraction data","Acta Crystallographica Section B","2003","59","6","753","759","10.1107/S0108768103022602","","","1.54056","CuKα~1~","","","","","","","","","","2.45","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104020","8.12756","0.00008","10.3399","0.0002","7.82108","0.0001","90","","90","","90","","657.269","0.017","295","","295","","","","","","","","","4","C m c m","-C 2c 2","63","Sodium bis(oxalato)borate","Sodium bis(oxalato)borate","","- C4 B Na O8 -","- C4 B Na O8 -","- C16 B4 Na4 O32 -","4","0.25","TA5002","Zavalij, Peter Y.; Yang, Shoufeng; Whittingham, M. Stanley","Structures of potassium, sodium and lithium bis(oxalato)borate salts from powder diffraction data","Acta Crystallographica Section B","2003","59","6","753","759","10.1107/S0108768103022602","","","1.54056","CuKα~1~","","","","","","","","","","3.26","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104021","6.3635","0.0004","7.5998","0.0003","13.1715","0.0009","90","","90","","90","","636.99","0.06","295","","295","","","","","","","","","4","P n m a","-P 2ac 2n","62","Lithium bis(oxalato)borate","Lithium bis(oxalato)borate","","- C4 B Li O8 -","- C4 B Li O8 -","- C16 B4 Li4 O32 -","4","0.5","TA5002","Zavalij, Peter Y.; Yang, Shoufeng; Whittingham, M. Stanley","Structures of potassium, sodium and lithium bis(oxalato)borate salts from powder diffraction data","Acta Crystallographica Section B","2003","59","6","753","759","10.1107/S0108768103022602","","","1.54056","CuKα~1~","","","","","","","","","","2.35","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104022","4.2499","0.0007","4.2024","0.0007","2.8039","0.0004","90","","90","","90","","50.077","0.014","","","","","","","","","","","","2","P n n m","-P 2 2n","58","","germanium dioxide","","- Ge O2 -","- Ge O2 -","- Ge2 O4 -","2","0.25","WS0004","Shiraki, Koichi; Tsuchiya, Taku; Ono, Shigeaki","Structural refinements of high-pressure phases in germanium dioxide","Acta Crystallographica Section B","2003","59","6","701","708","10.1107/S0108768103021761","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104023","3.8072","0.0006","3.8072","0.0006","3.8072","0.0006","90","","90","","90","","55.184","0.015","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","platinum","","- Pt -","- Pt -","- Pt4 -","4","0.0208333","WS0004","Shiraki, Koichi; Tsuchiya, Taku; Ono, Shigeaki","Structural refinements of high-pressure phases in germanium dioxide","Acta Crystallographica Section B","2003","59","6","701","708","10.1107/S0108768103021761","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104024","4.0519","0.0006","5.0269","0.0006","4.5223","0.0006","90","","90","","90","","92.11","0.02","","","","","","","","","","","","2","P b c n","-P 2n 2ab","60","","germanium dioxide","","- Ge O2 -","- Ge O2 -","- Ge4 O8 -","4","0.5","WS0004","Shiraki, Koichi; Tsuchiya, Taku; Ono, Shigeaki","Structural refinements of high-pressure phases in germanium dioxide","Acta Crystallographica Section B","2003","59","6","701","708","10.1107/S0108768103021761","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104025","2.86","0.0003","2.86","0.0003","2.86","0.0003","90","","90","","90","","23.394","0.004","","","","","","","","","","","","2","P m -3 m","-P 4 2 3","221","","sodium chloride","","- Cl Na -","- Cl Na -","- Cl Na -","1","0.0208333","WS0004","Shiraki, Koichi; Tsuchiya, Taku; Ono, Shigeaki","Structural refinements of high-pressure phases in germanium dioxide","Acta Crystallographica Section B","2003","59","6","701","708","10.1107/S0108768103021761","","","","","","","","","","","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104026","3.7381","0.0004","3.7381","0.0004","3.7381","0.0004","90","","90","","90","","52.234","0.01","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","platinum","","- Pt -","- Pt -","- Pt4 -","4","0.0208333","WS0004","Shiraki, Koichi; Tsuchiya, Taku; Ono, Shigeaki","Structural refinements of high-pressure phases in germanium dioxide","Acta Crystallographica Section B","2003","59","6","701","708","10.1107/S0108768103021761","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104027","4.3365","0.0015","4.3365","0.0015","4.3365","0.0015","90","","90","","90","","81.55","0.05","","","","","","","","","","","","2","P a -3","-P 2ac 2ab 3","205","","germanium dioxide","","- Ge O2 -","- Ge O2 -","- Ge4 O8 -","4","0.166667","WS0004","Shiraki, Koichi; Tsuchiya, Taku; Ono, Shigeaki","Structural refinements of high-pressure phases in germanium dioxide","Acta Crystallographica Section B","2003","59","6","701","708","10.1107/S0108768103021761","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104028","2.6029","0.0016","2.6029","0.0016","4.162","0.009","90","","90","","120","","24.42","0.06","","","","","","","","","","","","1","P 63/m m c","-P 6c 2c","194","","rhenium","","- Re -","- Re -","- Re2 -","2","0.0833333","WS0004","Shiraki, Koichi; Tsuchiya, Taku; Ono, Shigeaki","Structural refinements of high-pressure phases in germanium dioxide","Acta Crystallographica Section B","2003","59","6","701","708","10.1107/S0108768103021761","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104029","3.647","0.001","3.647","0.001","3.647","0.001","90","","90","","90","","48.51","0.02","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","platinum","","- Pt -","- Pt -","- Pt4 -","4","0.0208333","WS0004","Shiraki, Koichi; Tsuchiya, Taku; Ono, Shigeaki","Structural refinements of high-pressure phases in germanium dioxide","Acta Crystallographica Section B","2003","59","6","701","708","10.1107/S0108768103021761","","","","","","","","","","","","","","","","","","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2104030","9.7","0.003","8.8833","0.0019","5.3059","0.0017","90","","106.75","0.02","90","","437.8","0.2","298","2","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Na O6 Si2 Ti -","- Na O6 Si2 Ti -","- Na4 O24 Si8 Ti4 -","4","0.5","WS5001","Redhammer, Günther J.; Ohashi, Haruo; Roth, Georg","Single-crystal structure refinement of NaTiSi~2~O~6~ clinopyroxene at low temperatures (298<<i>T</i><100K)","Acta Crystallographica Section B","2003","59","6","730","746","10.1107/S0108768103022018","","","0.71073","mokα","","","0.0189","","","","0.0474","","","","","","1.067","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104031","9.702","0.003","8.8798","0.0017","5.3045","0.0015","90","","106.83","0.02","90","","437.4","0.2","260","1","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Na O6 Si2 Ti -","- Na O6 Si2 Ti -","- Na4 O24 Si8 Ti4 -","4","0.5","WS5001","Redhammer, Günther J.; Ohashi, Haruo; Roth, Georg","Single-crystal structure refinement of NaTiSi~2~O~6~ clinopyroxene at low temperatures (298<<i>T</i><100K)","Acta Crystallographica Section B","2003","59","6","730","746","10.1107/S0108768103022018","","","0.71073","mokα","","","0.0178","","","","0.045","","","","","","1.146","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104032","9.703","0.003","8.8774","0.0017","5.3038","0.0015","90","","106.85","0.02","90","","437.2","0.2","240","1","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Na O6 Si2 Ti -","- Na O6 Si2 Ti -","- Na4 O24 Si8 Ti4 -","4","0.5","WS5001","Redhammer, Günther J.; Ohashi, Haruo; Roth, Georg","Single-crystal structure refinement of NaTiSi~2~O~6~ clinopyroxene at low temperatures (298<<i>T</i><100K)","Acta Crystallographica Section B","2003","59","6","730","746","10.1107/S0108768103022018","","","0.71073","mokα","","","0.018","","","","0.0437","","","","","","1.11","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2104033","9.705","0.003","8.8747","0.0017","5.3029","0.0015","90","","106.83","0.02","90","","437.2","0.2","220","1","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Na O6 Si2 Ti -","- Na O6 Si2 Ti -","- Na4 O24 Si8 Ti4 -","4","0.5","WS5001","Redhammer, Günther J.; Ohashi, Haruo; Roth, Georg","Single-crystal structure refinement of NaTiSi~2~O~6~ clinopyroxene at low temperatures (298<<i>T</i><100K)","Acta Crystallographica Section B","2003","59","6","730","746","10.1107/S0108768103022018","","","0.71073","mokα","","","0.0174","","","","0.0428","","","","","","1.095","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104034","9.706","0.003","8.8746","0.0017","5.3027","0.0014","90","","106.83","0.02","90","","437.2","0.2","215","1","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Na O6 Si2 Ti -","- Na O6 Si2 Ti -","- Na4 O24 Si8 Ti4 -","4","0.5","WS5001","Redhammer, Günther J.; Ohashi, Haruo; Roth, Georg","Single-crystal structure refinement of NaTiSi~2~O~6~ clinopyroxene at low temperatures (298<<i>T</i><100K)","Acta Crystallographica Section B","2003","59","6","730","746","10.1107/S0108768103022018","","","0.71073","mokα","","","0.0178","","","","0.042","","","","","","1.097","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104035","9.707","0.003","8.8735","0.0017","5.3023","0.0015","90","","106.82","0.02","90","","437.2","0.2","210","1","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Na O6 Si2 Ti -","- Na O6 Si2 Ti -","- Na4 O24 Si8 Ti4 -","4","0.5","WS5001","Redhammer, Günther J.; Ohashi, Haruo; Roth, Georg","Single-crystal structure refinement of NaTiSi~2~O~6~ clinopyroxene at low temperatures (298<<i>T</i><100K)","Acta Crystallographica Section B","2003","59","6","730","746","10.1107/S0108768103022018","","","0.71073","mokα","","","0.0184","","","","0.044","","","","","","1.103","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104036","9.708","0.003","8.8718","0.0015","5.3014","0.0014","90","","106.83","0.02","90","","437","0.2","200","1","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Na O6 Si2 Ti -","- Na O6 Si2 Ti -","- Na4 O24 Si8 Ti4 -","4","0.5","WS5001","Redhammer, Günther J.; Ohashi, Haruo; Roth, Georg","Single-crystal structure refinement of NaTiSi~2~O~6~ clinopyroxene at low temperatures (298<<i>T</i><100K)","Acta Crystallographica Section B","2003","59","6","730","746","10.1107/S0108768103022018","","","0.71073","mokα","","","0.0214","","","","0.0465","","","","","","1.21","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104037","5.3019","0.0016","6.5645","0.0019","6.589","0.002","84.83","0.02","77.69","0.02","77.71","0.02","218.68","0.12","190","1","","","","","","","","","","4","P -1","-P 1","2","","","","- Na O6 Si2 Ti -","- Na O6 Si2 Ti -","- Na2 O12 Si4 Ti2 -","2","1","WS5001","Redhammer, Günther J.; Ohashi, Haruo; Roth, Georg","Single-crystal structure refinement of NaTiSi~2~O~6~ clinopyroxene at low temperatures (298<<i>T</i><100K)","Acta Crystallographica Section B","2003","59","6","730","746","10.1107/S0108768103022018","","","0.71073","mokα","","","0.0279","","","","0.0551","","","","","","1.143","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104038","5.2998","0.0016","6.5521","0.0019","6.593","0.002","84.78","0.02","77.69","0.02","77.73","0.02","218.32","0.12","180","2","","","","","","","","","","4","P -1","-P 1","2","","","","- Na O6 Si2 Ti -","- Na O6 Si2 Ti -","- Na2 O12 Si4 Ti2 -","2","1","WS5001","Redhammer, Günther J.; Ohashi, Haruo; Roth, Georg","Single-crystal structure refinement of NaTiSi~2~O~6~ clinopyroxene at low temperatures (298<<i>T</i><100K)","Acta Crystallographica Section B","2003","59","6","730","746","10.1107/S0108768103022018","","","0.71073","mokα","","","0.0268","","","","0.067","","","","","","1.067","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104039","5.2989","0.0016","6.544","0.0019","6.596","0.002","84.74","0.02","77.7","0.02","77.74","0.02","218.12","0.12","170","1","","","","","","","","","","4","P -1","-P 1","2","","","","- Na O6 Si2 Ti -","- Na O6 Si2 Ti -","- Na2 O12 Si4 Ti2 -","2","1","WS5001","Redhammer, Günther J.; Ohashi, Haruo; Roth, Georg","Single-crystal structure refinement of NaTiSi~2~O~6~ clinopyroxene at low temperatures (298<<i>T</i><100K)","Acta Crystallographica Section B","2003","59","6","730","746","10.1107/S0108768103022018","","","0.71073","mokα","","","0.0269","","","","0.0519","","","","","","1.131","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104040","5.2993","0.0016","6.5396","0.0019","6.6","0.002","84.7","0.02","77.7","0.02","77.75","0.02","218.12","0.12","160","1","","","","","","","","","","4","P -1","-P 1","2","","","","- Na O6 Si2 Ti -","- Na O6 Si2 Ti -","- Na2 O12 Si4 Ti2 -","2","1","WS5001","Redhammer, Günther J.; Ohashi, Haruo; Roth, Georg","Single-crystal structure refinement of NaTiSi~2~O~6~ clinopyroxene at low temperatures (298<<i>T</i><100K)","Acta Crystallographica Section B","2003","59","6","730","746","10.1107/S0108768103022018","","","0.71073","mokα","","","0.0256","","","","0.0525","","","","","","1.098","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104041","5.2988","0.0018","6.538","0.002","6.602","0.002","84.66","0.03","77.7","0.03","77.76","0.03","218.11","0.12","150","1","","","","","","","","","","4","P -1","-P 1","2","","","","- Na O6 Si2 Ti -","- Na O6 Si2 Ti -","- Na2 O12 Si4 Ti2 -","2","1","WS5001","Redhammer, Günther J.; Ohashi, Haruo; Roth, Georg","Single-crystal structure refinement of NaTiSi~2~O~6~ clinopyroxene at low temperatures (298<<i>T</i><100K)","Acta Crystallographica Section B","2003","59","6","730","746","10.1107/S0108768103022018","","","0.71073","mokα","","","0.0287","","","","0.0624","","","","","","1.074","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104042","5.2977","0.0016","6.527","0.002","6.604","0.002","84.65","0.03","77.71","0.02","77.75","0.02","217.76","0.12","140","1","","","","","","","","","","4","P -1","-P 1","2","","","","- Na O6 Si2 Ti -","- Na O6 Si2 Ti -","- Na2 O12 Si4 Ti2 -","2","1","WS5001","Redhammer, Günther J.; Ohashi, Haruo; Roth, Georg","Single-crystal structure refinement of NaTiSi~2~O~6~ clinopyroxene at low temperatures (298<<i>T</i><100K)","Acta Crystallographica Section B","2003","59","6","730","746","10.1107/S0108768103022018","","","0.71073","mokα","","","0.0275","","","","0.0546","","","","","","1.16","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104043","5.2976","0.0016","6.523","0.002","6.607","0.002","84.63","0.03","77.72","0.02","77.75","0.02","217.73","0.12","130","1","","","","","","","","","","4","P -1","-P 1","2","","","","- Na O6 Si2 Ti -","- Na O6 Si2 Ti -","- Na2 O12 Si4 Ti2 -","2","1","WS5001","Redhammer, Günther J.; Ohashi, Haruo; Roth, Georg","Single-crystal structure refinement of NaTiSi~2~O~6~ clinopyroxene at low temperatures (298<<i>T</i><100K)","Acta Crystallographica Section B","2003","59","6","730","746","10.1107/S0108768103022018","","","0.71073","mokα","","","0.0263","","","","0.0534","","","","","","1.123","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104044","5.2976","0.0019","6.516","0.002","6.612","0.002","84.6","0.03","77.73","0.03","77.75","0.03","217.66","0.13","110","1","","","","","","","","","","4","P -1","-P 1","2","","","","- Na O6 Si2 Ti -","- Na O6 Si2 Ti -","- Na2 O12 Si4 Ti2 -","2","1","WS5001","Redhammer, Günther J.; Ohashi, Haruo; Roth, Georg","Single-crystal structure refinement of NaTiSi~2~O~6~ clinopyroxene at low temperatures (298<<i>T</i><100K)","Acta Crystallographica Section B","2003","59","6","730","746","10.1107/S0108768103022018","","","0.71073","mokα","","","0.0259","","","","0.0538","","","","","","1.092","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2104045","5.2967","0.0019","6.51","0.002","6.615","0.002","84.59","0.03","77.73","0.03","77.76","0.03","217.53","0.13","100","1","","","","","","","","","","4","P -1","-P 1","2","","","","- Na O6 Si2 Ti -","- Na O6 Si2 Ti -","- Na2 O12 Si4 Ti2 -","2","1","WS5001","Redhammer, Günther J.; Ohashi, Haruo; Roth, Georg","Single-crystal structure refinement of NaTiSi~2~O~6~ clinopyroxene at low temperatures (298<<i>T</i><100K)","Acta Crystallographica Section B","2003","59","6","730","746","10.1107/S0108768103022018","","","0.71073","mokα","","","0.0285","","","","0.0728","","","","","","1.088","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2105715","10.201","0.001","10.201","0.001","5.3075","0.0005","90","","90","","90","","552.3","0.09","","","","","","","","","","","","1","P -4 21 m","P -4 2ab","113","","","","- Ta -","- Ta -","- Ta30 -","30","3.75","","Arakcheeva, Alla; Chapuis, Gervais; Birkedal, Henrik; Pattison, Phil; Grinevitch, Vladimir","The commensurate composite σ-structure of β-tantalum","Acta Crystallographica Section B Structural Science","2003","59","3","324","","10.1107/S0108768103009005","","","0.71073","MoKα","","0.0582","0.0582","","","0.0403","0.0403","","","","","","3.93","","","","has coordinates","292204","2024-06-05","14:01:46",""
"2105716","10.1815","0.0005","10.1815","0.0005","5.295","0.0001","90","","90","","90","","548.9","0.04","120","2","120","2","","","","","","","","1","P -4","P -4","81","Ta","Metal","","- Ta -","- Ta -","- Ta30 -","30","7.5","","Arakcheeva, Alla; Chapuis, Gervais; Birkedal, Henrik; Pattison, Phil; Grinevitch, Vladimir","The commensurate composite σ-structure of β-tantalum","Acta Crystallographica Section B Structural Science","2003","59","3","324","","10.1107/S0108768103009005","","","0.70013","synchrotron","","0.0363","0.0363","","","0.0501","0.0501","","","","","","1.74","","","","has coordinates","292204","2024-06-05","14:01:46",""
"2106747","14.29","","14.29","","7.23","","90","","90","","90","","1476.4","","","","","","","","","","","","","3","I 4/m c m","-I 4 2c","140","","Pb5 Al3 F19","","- Al3 F19 Pb5 -","- Al3 F19 Pb5 -","- Al12 F76 Pb20 -","4","0.125","","Abrahams, S.C.; Ravez, J.; Ritter, H.; Ihringer, J.","Structure-property correlation over five phases and four transitions in Pb5 Al3 F19","Acta Crystallographica B (39,1983-)","2003","59","","557","574","","","","","","","","","","","","","","","","","","","","","","has coordinates","156365","2020-10-21","18:00:00",""
"2106748","10.211","","10.211","","5.3064","","90","","90","","90","","553.269","","","","","","","","","","","","","1","P -4 21 m","P -4 2ab","113","","","","- Ta -","- Ta -","- Ta30 -","30","3.75","","Arakcheeva, A.V.; Chapuis, G.; Birkedal, H.; Grinevich, V.V.; Pattison, P.","The commensurate composite sigma-structure of beta-tantalum","Acta Crystallographica B (39,1983-)","2003","59","","324","336","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2106755","19.91","","5.237","","17.99","","90","","119.01","","90","","1640.45","","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","Na2 (C O3)","","- C Na2 O3 -","- C Na2 O3 -","- C24 Na48 O72 -","24","6","","Dusek, M.; Chapuis, G.; Meyer, M.; Petricek, V.","Sodium carbonate revisited","Acta Crystallographica B (39,1983-)","2003","59","","337","352","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106757","22","","9.63","","6.87","","90.13","","92.13","","108.36","","1380.28","","","","","","","","","","","","","4","P 1","P 1","1","","Ca10 (P O4)4 (O H)","","- Ca10 H O17 P4 -","- Ca10 O17 P4 -","- Ca10 O17 P4 -","1","1","","Fernandez, M.E.; Ascencio, J.A.; Zorrilla-Cangas, C.; Garcia-Garcia, R.; Reyes-Gasga, J.","New model for the hydroxyapatite - octacalcium phosphate interface","Acta Crystallographica B (39,1983-)","2003","59","","175","181","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106758","6.64","","6.64","","7.92","","90","","90","","120","","302.407","","","","","","","","","","","","","4","P -6 2 m","P -6 -2","189","","","","- Al9 Fe Mg3 Si5 -","- Al9 Fe Mg3 Si5 -","- Al9 Fe Mg3 Si5 -","1","0.0833333","","Foss, S.; Olsen, A.; Simensen, C.J.; Tafto, J.","Determination of the crystal structure of the pi-(Al Fe Mg Si) phase using symmetry- and site-sensitive electron microscope techniques","Acta Crystallographica B (39,1983-)","2003","59","","36","42","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"9011304","8.92","","5.245","","6.05","","90","","101.35","","90","","277.516","","","","295","","","","","","","","Synthetic","3","C 1 2/m 1","-C 2y","12","","","Natrite","- C Na2 O3 -","- C Na2 O3 -","- C4 Na8 O12 -","4","0.5","","Dusek, M.; Chapuis, G.; Meyer, M.; Petricek, V.","Sodium carbonate revisited Sample: Gamma phase, T = 295 K","Acta Crystallographica, Section B","2003","59","3","337","352","10.1107/S0108768103009017","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011305","8.898","","5.237","","5.996","","90","","101.87","","90","","273.432","","","","110","","","","","","","","Synthetic","3","C 1 2/m 1","-C 2y","12","","","Natrite","- C Na2 O3 -","- C Na2 O3 -","- C4 Na8 O12 -","4","0.5","","Dusek, M.; Chapuis, G.; Meyer, M.; Petricek, V.","Sodium carbonate revisited Sample: Delta phase, T = 110 K","Acta Crystallographica, Section B","2003","59","3","337","352","10.1107/S0108768103009017","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""