# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-05-16T14:18:17+02:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Acta Crystallographica Section A') 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
"1008745","14.418","0","5.76","0","5.099","0","90","","90","","90","","423.5","","","","","","","","","","","","natural","4","P b c n","-P 2n 2ab","60","","Manganese niobium tantalum oxide *","Manganotantalite","- Mn Nb O6 Ta -","- Mn Nb O6 Ta -","- Mn4 Nb4 O24 Ta4 -","4","0.5","","Klein, S; Weitzel, H","Magnetische Struktur von Mn (Nb0.5 Ta0.5)2 O6, Manganotantalit","Acta Crystallographica A (24,1968-38,1982)","1976","32","","587","591","10.1107/S0567739476001253","","","","","","0.078","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"2019332","10.7355","0.0009","9.1456","0.0007","4.8304","0.0004","90","","106.46","0.01","90","","454.82","0.07","298","","298","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","D,L-Serine","(±) 2-Amino-3-hydroxypropionic acid","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","","Dittrich, B.; Hübschle, C. B.; Messerschmidt, M.; Kalinowski, R.; Girnt, D.; Luger, P.","The invariom model and its application: refinement ofD,L-serine at different temperatures and resolution","Acta Crystallographica Section A Foundations of Crystallography","2005","61","3","314","320","10.1107/S0108767305005039","","","0.71073","MoKα","","0.0346","0.0223","","","","0.0257","","","","","","1.3889","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019333","10.7621","0.001","9.1771","0.0009","4.7883","0.0005","90","","106.76","0.02","90","","452.83","0.09","100","","100","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","D,L-Serine","(±) 2-Amino-3-hydroxypropionic acid","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","","Dittrich, B.; Hübschle, C. B.; Messerschmidt, M.; Kalinowski, R.; Girnt, D.; Luger, P.","The invariom model and its application: refinement ofD,L-serine at different temperatures and resolution","Acta Crystallographica Section A Foundations of Crystallography","2005","61","3","314","320","10.1107/S0108767305005039","","","0.71073","MoKα","","0.0347","0.0228","","","","0.0237","","","","","","1.2422","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019334","10.7764","0.001","9.1947","0.0009","4.7788","0.0005","90","","106.87","0.02","90","","453.13","0.09","20","","20","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","D,L-Serine","(±) 2-Amino-3-hydroxypropionic acid","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","","Dittrich, B.; Hübschle, C. B.; Messerschmidt, M.; Kalinowski, R.; Girnt, D.; Luger, P.","The invariom model and its application: refinement ofD,L-serine at different temperatures and resolution","Acta Crystallographica Section A Foundations of Crystallography","2005","61","3","314","320","10.1107/S0108767305005039","","","0.71073","MoKα","","0.0272","0.0196","","","","0.0218","","","","","","1.2952","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019335","7.7228","0.0004","14.2576","0.0008","18.7153","0.001","90","","90","","90","","2060.72","0.19","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","Z-17alpha-Propenyl-3,3-trimethylenedioxy-estr-5(10)-ene-17-ole","","- C24 H36 O3 -","- C24 H36 O3 -","- C96 H144 O12 -","4","1","CN5008","Dittrich, B.; Strumpel, M.; Schäfer, M.; Spackman, M. A.; Koritsánszky, T.","Invarioms for improved absolute structure determination of light-atom crystal structures","Acta Crystallographica Section A Foundations of Crystallography","2006","62","3","217","223","10.1107/S0108767306010336","","","1.54178","CuKα","","0.0497","0.0381","","","","0.0363","","","","","","1.2396","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019352","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.4","0.5","122.4","0.5","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Madsen, Anders Østergaard; Sørensen, Henning Osholm; Flensburg, Claus; Stewart, Robert F.; Larsen, Sine","Modeling of the nuclear parameters for H atoms in X-ray charge-density studies","Acta Crystallographica Section A Foundations of Crystallography","2004","60","6","550","561","10.1107/S0108767304018306","","","0.71073","MoKα","","0.0151","","","","","0.0125","","","","","","0.646","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019353","5.4484","0.0002","4.8339","0.0002","8.1407","0.0002","90","","107.191","0.002","90","","204.823","0.013","90","5","90","5","","","","","","","","4","P 1 21 1","P 2yb","4","","Lithium sulfate monohydrate","","- H2 Li2 O5 S -","- H2 Li2 O5 S -","- H4 Li4 O10 S2 -","2","1","SH5086","Schmidt, O.; Gorfman, S.; Bohatý, L.; Neumann, E.; Engelen, B.; Pietsch, U.","Investigations of the bond-selective response in a piezoelectric Li2SO4·H2O crystal to an applied external electric field","Acta Crystallographica Section A Foundations of Crystallography","2009","65","4","267","275","10.1107/S0108767309015566","","","0.71073","MoKα","","0.0189","0.0143","","0.0246","","0.0179","","","","","","5.18","","","","has coordinates","192315","2020-10-21","18:00:00",""
"2019354","11.379","0.0002","10.5694","0.0002","13.1314","0.0002","90","","90","","90","","1579.3","0.05","20","0.1","20","0.1","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C3 H6 N6 O6 -","- C3 H6 N6 O6 -","- C24 H48 N48 O48 -","8","1","","Zhurov, Vladimir V.; Zhurova, Elizabeth A.; Stash, Adam I.; Pinkerton, A. Alan","Importance of the consideration of anharmonic motion in charge-density studies: a comparison of variable-temperature studies on two explosives, RDX and HMX","Acta Crystallographica Section A Foundations of Crystallography","2011","67","2","160","173","10.1107/S0108767310052219","","","0.71073","MoKα","","","0.0145","","","","0.0104","","","","","","0.9","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2019355","11.379","0.0002","10.5694","0.0002","13.1314","0.0002","90","","90","","90","","1579.3","0.05","20","0.1","20","0.1","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C3 H6 N6 O6 -","- C3 H6 N6 O6 -","- C24 H48 N48 O48 -","8","1","","Zhurov, Vladimir V.; Zhurova, Elizabeth A.; Stash, Adam I.; Pinkerton, A. Alan","Importance of the consideration of anharmonic motion in charge-density studies: a comparison of variable-temperature studies on two explosives, RDX and HMX","Acta Crystallographica Section A Foundations of Crystallography","2011","67","2","160","173","10.1107/S0108767310052219","","","0.71073","MoKα","","","0.0149","","","","0.0112","","","","","","0.86","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2019356","11.4425","0.0003","10.6106","0.0003","13.1558","0.0004","90","","90","","90","","1597.27","0.08","120","0.2","120","0.2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C3 H6 N6 O6 -","- C3 H6 N6 O6 -","- C24 H48 N48 O48 -","8","1","","Zhurov, Vladimir V.; Zhurova, Elizabeth A.; Stash, Adam I.; Pinkerton, A. Alan","Importance of the consideration of anharmonic motion in charge-density studies: a comparison of variable-temperature studies on two explosives, RDX and HMX","Acta Crystallographica Section A Foundations of Crystallography","2011","67","2","160","173","10.1107/S0108767310052219","","","0.71073","MoKα","","","0.0166","","","","0.0132","","","","","","0.85","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2019357","11.4425","0.0003","10.6106","0.0003","13.1558","0.0004","90","","90","","90","","1597.27","0.08","120","0.2","120","0.2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C3 H6 N6 O6 -","- C3 H6 N6 O6 -","- C24 H48 N48 O48 -","8","1","","Zhurov, Vladimir V.; Zhurova, Elizabeth A.; Stash, Adam I.; Pinkerton, A. Alan","Importance of the consideration of anharmonic motion in charge-density studies: a comparison of variable-temperature studies on two explosives, RDX and HMX","Acta Crystallographica Section A Foundations of Crystallography","2011","67","2","160","173","10.1107/S0108767310052219","","","0.71073","MoKα","","","0.0182","","","","0.0165","","","","","","0.86","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2019358","11.6103","0.0004","10.7291","0.0003","13.2013","0.0004","90","","90","","90","","1644.46","0.09","298","","298","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C3 H6 N6 O6 -","- C3 H6 N6 O6 -","- C24 H48 N48 O48 -","8","1","","Zhurov, Vladimir V.; Zhurova, Elizabeth A.; Stash, Adam I.; Pinkerton, A. Alan","Importance of the consideration of anharmonic motion in charge-density studies: a comparison of variable-temperature studies on two explosives, RDX and HMX","Acta Crystallographica Section A Foundations of Crystallography","2011","67","2","160","173","10.1107/S0108767310052219","","","0.71073","MoKα","","","0.01","","","","0.0075","","","","","","1.25","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2019359","11.6103","0.0004","10.7291","0.0003","13.2013","0.0004","90","","90","","90","","1644.46","0.09","298","","298","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C3 H6 N6 O6 -","- C3 H6 N6 O6 -","- C24 H48 N48 O48 -","8","1","","Zhurov, Vladimir V.; Zhurova, Elizabeth A.; Stash, Adam I.; Pinkerton, A. Alan","Importance of the consideration of anharmonic motion in charge-density studies: a comparison of variable-temperature studies on two explosives, RDX and HMX","Acta Crystallographica Section A Foundations of Crystallography","2011","67","2","160","173","10.1107/S0108767310052219","","","0.71073","MoKα","","","0.0178","","","","0.0201","","","","","","1.14","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2019360","13.9783","0.0003","20.2046","0.0005","28.1465","0.0007","90","","90.842","0.001","90","","7948.4","0.3","225","2","225","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C68 H100 B2 N4 O16 P8 Rh2 -","- C68 H100 B2 N4 O16 P8 Rh2 -","- C272 H400 B8 N16 O64 P32 Rh8 -","4","1","","Makal, Anna; Trzop, Elzbieta; Sokolow, Jesse; Kalinowski, Jaroslaw; Benedict, Jason; Coppens, Philip","The development of Laue techniques for single-pulse diffraction of chemical complexes: time-resolved Laue diffraction on a binuclear rhodium metal-organic complex","Acta Crystallographica Section A Foundations of Crystallography","2011","67","4","319","326","10.1107/S0108767311011883","","","0.71073","MoKα","","0.0401","0.0302","","","0.0761","0.0806","","","","","","1.034","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019366","26.232","0.005","10.399","0.002","19.618","0.004","90","","119.45","0.03","90","","4660","2","110","","","","","","","","","","","2","C 1 2/c 1","-C 2yc","15","2,4,6,8-tertaphenylbarbaralane","","","- C33 H26 -","- C33 H26 -","- C264 H208 -","8","1","","Luger, Peter; Messerschmidt, Marc; Scheins, Stephan; Wagner, Armin","High-resolution synchrotron data collection for charge-density work at 100 and 20 K","Acta Crystallographica Section A Foundations of Crystallography","2004","60","5","390","396","10.1107/S0108767304014825","","","0.56","Synchrotron","","","0.032","","","","0.046","","","","","","1.86","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019367","11.9115","0.0003","7.1876","0.0002","16.6236","0.0004","90","","100.045","0.001","90","","1401.41","0.06","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C8 H15 N7 O2 S3 -","- C8 H15 N7 O2 S3 -","- C32 H60 N28 O8 S12 -","4","1","","Overgaard, Jacob; Hibbs, David E.","The experimental electron density in polymorphs A and B of the anti-ulcer drug famotidine","Acta Crystallographica Section A Foundations of Crystallography","2004","60","5","480","487","10.1107/S0108767304017891","","","0.7107","MoKα","","0.04","0.023","","","0.021","0.021","","","","","","1.7","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019368","16.98","0.002","5.285","0.001","17.639","0.002","90","","116.416","0.001","90","","1417.6","0.4","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C8 H15 N7 O2 S3 -","- C8 H15 N7 O2 S3 -","- C32 H60 N28 O8 S12 -","4","1","","Overgaard, Jacob; Hibbs, David E.","The experimental electron density in polymorphs A and B of the anti-ulcer drug famotidine","Acta Crystallographica Section A Foundations of Crystallography","2004","60","5","480","487","10.1107/S0108767304017891","","","0.7107","MoKα","","0.04","0.024","","","0.021","0.021","","","","","","1.62","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2019369","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123","2","123","2","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Birkedal, Henrik; Madsen, Dennis; Mathiesen, Ragnvald H.; Knudsen, Kenneth; Weber, Hans-Peter; Pattison, Philip; Schwarzenbach, Dieter","The charge density of urea from synchrotron diffraction data","Acta Crystallographica Section A Foundations of Crystallography","2004","60","5","371","381","10.1107/S0108767304015120","","","0.5996","synchrotron","","0.0204","","","","","0.0104","","","","","","1.1661","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019370","18.9089","0.0006","18.9089","0.0006","10.5803","0.0003","90","","90","","90","","3782.9","0.2","295","2","295","2","","","","","","","","4","I 41/a :2","-I 4ad","88","","Tetrabutylammonium Tetrabutylborate","","- C32 H72 B N -","- C32 H72 B N -","- C128 H288 B4 N4 -","4","0.25","ZM5071","Stilinović, Vladimir; Kaitner, Branko","Comparative refinement of correct and incorrect structural models of tetrabutylammonium tetrabutylborate ‒ pitfalls arising from poor-quality data","Acta Crystallographica Section A Foundations of Crystallography","2010","66","4","441","445","10.1107/S0108767310013814","","","1.54184","CuKα","","0.172","0.0643","","","0.2145","0.2649","","","","","","0.749","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019371","18.958","0.005","18.958","0.005","10.624","0.005","90","","90","","90","","3818","2","295","2","295","2","","","","","","","","4","I 41/a :2","-I 4ad","88","","Tetrabutylammonium Tetrabutylborate","","- C32 H72 B N -","- C32 H72 B N -","- C128 H288 B4 N4 -","4","0.25","ZM5071","Stilinović, Vladimir; Kaitner, Branko","Comparative refinement of correct and incorrect structural models of tetrabutylammonium tetrabutylborate ‒ pitfalls arising from poor-quality data","Acta Crystallographica Section A Foundations of Crystallography","2010","66","4","441","445","10.1107/S0108767310013814","","","0.71073","MoKα","","0.3277","0.0807","","","0.1944","0.2554","","","","","","0.744","","","","has coordinates","176760","2020-10-21","18:00:00",""
"2019465","9.41","","9.41","","9.41","","90","","90","","90","","833.238","","","","","","","","","","","","","2","I a -3","-I 2b 2c 3","206","","Dimanganese Trioxide","","- Mn2 O3 -","- Mn2 O3 -","- Mn32 O48 -","16","0.333333","","Klein, H.; David, J.","The quality of precession electron diffraction data is higher than necessary for structure solution of unknown crystalline phases","Acta Crystallographica, Section A: Foundations of Crystallography","2011","67","3","297","302","10.1107/S0108767311006581","","","","","","0.09","","","","","","","","","","","","","","","has coordinates","176341","2020-10-21","18:00:00",""
"2310002","5.087","0.002","11.773","0.003","5.46","0.002","90","","111.99","0.015","90","","303.21","0.18","","","23","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","α-Glycine","","","- C2 H5 N O2 -","- C2 H5 N O2 -","- C8 H20 N4 O8 -","4","1","KX5007","Mondal, Swastik; Prathapa, Siriyara Jagannatha; van Smaalen, Sander","Experimental dynamic electron densities of multipole models at different temperatures","Acta Crystallographica Section A","2012","68","5","568","581","10.1107/S0108767312029005","","","0.71073","MoKα","","0.014","0.012","","","","0.015","","","","","","1.177","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2310003","10.7764","0.001","9.1947","0.0009","4.7788","0.0005","90","","106.87","0.02","90","","453.13","0.09","","","20","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","D,L-Serine","(±) 2-Amino-3-hydroxypropionic acid","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","KX5007","Mondal, Swastik; Prathapa, Siriyara Jagannatha; van Smaalen, Sander","Experimental dynamic electron densities of multipole models at different temperatures","Acta Crystallographica Section A","2012","68","5","568","581","10.1107/S0108767312029005","","","0.71073","MoKα","","0.025","0.018","","","","0.02","","","","","","1.172","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310004","10.7621","0.001","9.1771","0.0009","4.7883","0.0005","90","","106.76","0.02","90","","452.83","0.09","","","100","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","D,L-Serine","(±) 2-Amino-3-hydroxypropionic acid","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","KX5007","Mondal, Swastik; Prathapa, Siriyara Jagannatha; van Smaalen, Sander","Experimental dynamic electron densities of multipole models at different temperatures","Acta Crystallographica Section A","2012","68","5","568","581","10.1107/S0108767312029005","","","0.71073","MoKα","","0.033","0.021","","","","0.022","","","","","","1.13","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310005","10.7355","0.0009","9.1456","0.0007","4.8304","0.0004","90","","106.46","0.01","90","","454.82","0.07","","","298","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","D,L-Serine","(±) 2-Amino-3-hydroxypropionic acid","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","KX5007","Mondal, Swastik; Prathapa, Siriyara Jagannatha; van Smaalen, Sander","Experimental dynamic electron densities of multipole models at different temperatures","Acta Crystallographica Section A","2012","68","5","568","581","10.1107/S0108767312029005","","","0.71073","MoKα","","0.034","0.021","","","","0.024","","","","","","1.282","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310006","10.0511","0.0045","4.9629","0.0017","19.5625","0.0154","90","","96.772","0.024","90","","969","0.9","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2-carboxy-4-methylanilinium chloride monohydride","","- C8 H12 Cl N O3 -","- C8 H12 Cl N O3 -","- C32 H48 Cl4 N4 O12 -","4","1","PC5010","Dadda, Noureddine; Nassour, Ayoub; Guillot, Beno\?ît; Benali-Cherif, Nourredine; Jelsch, Christian","Charge-density analysis and electrostatic properties of 2-carboxy-4-methylanilinium chloride monohydrate obtained using a multipolar and a spherical-charges model","Acta Crystallographica Section A","2012","68","4","452","463","10.1107/S0108767312016571","","","0.71073","MoKα","","0.0391","0.0348","","","0.1396","0.1458","","","","","","1.239","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2310007","9.1735","0.0001","11.4736","0.0002","5.4171","0.0001","90","","90","","90","","570.166","0.016","100","","100","","","","","","","","Sigma Aldrich","4","P 21 21 21","P 2ac 2ab","19","","L-Homoserine","","- C4 H9 N O3 -","- C4 H9 N O3 -","- C16 H36 N4 O12 -","4","1","WL5156","Dittrich, B.; Sze, E.; Holstein, J. J.; Hübschle, C. B.; Jayatilaka, D.","Crystal-field effects in <small>L</small>-homoserine: multipoles <i>versus</i> quantum chemistry","Acta Crystallographica Section A","2012","68","4","435","442","10.1107/S0108767312013001","","","0.7107","MoKα","","0.0328","0.0239","","","","0.0156","","","","","","1.8986","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310008","12.7158","0.0003","21.352","0.0005","5.1745","0.0002","90","","90","","90","","1404.92","0.07","10","5","10","5","","","","","","","","6","P n m a","-P 2ac 2n","62","","","","- C7 H16 Cu Mn N2 O11 -","- C7 H16 Cu Mn N2 O11 -","- C28 H64 Cu4 Mn4 N8 O44 -","4","0.5","WL5162","Deutsch, Maxime; Claiser, Nicolas; Pillet, Sébastien; Chumakov, Yurii; Becker, Pierre; Gillet, Jean-Michel; Gillon, Béatrice; Lecomte, Claude; Souhassou, Mohamed","Experimental determination of spin-dependent electron density by joint refinement of X-ray and polarized neutron diffraction data","Acta Crystallographica Section A","2012","68","6","675","686","10.1107/S0108767312031996","","","0.71073","MoKα","","0.0366","0.029","","","0.0599","0.0615","","","","","","0.958","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310072","4.17","","4.17","","11.14","","90","","90","","90","","193.712","","","","","","","","","","","","","3","I 4/m m m","-I 4 2","139","","","","- Ag2 Eu Si2 -","- Ag2 Eu Si2 -","- Ag4 Eu2 Si4 -","2","0.0625","","Felner, I.; Cohen, J.; Mayer, I.","X-ray and Moessbauer effect data of Eu M2 Si2","Acta Crystallographica A (24,1968-38,1982)","1972","28","","S102","S102","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2310074","4.0758","","4.0758","","4.0758","","90","","90","","90","","67.708","","","","","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","(Ag16 Ga3)0.21","","- Ag3.36 Ga0.63 -","- Ag3.368 Ga0.632 -","- Ag3.368 Ga0.632 -","1","0.00520833","","Sen Gupta, S.P.; Halder, S.K.","An X-ray determination of the thermal expansion of alpha-phase Ag - Ga alloys at high temperatures","Acta Crystallographica A (24,1968-38,1982)","1974","30","","844","845","10.1107/S0567739474001951","","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310077","3.328","","3.328","","8.539","","90","","90","","90","","94.574","","","","","","","","","","","","","2","I 4/m m m","-I 4 2","139","","","","- Au Mn2 -","- Au Mn2 -","- Au2 Mn4 -","2","0.0625","","Wells, P.; Smith, J.H.","The structure of Mn2 Au and Mn3 Au","Acta Crystallographica A (24,1968-38,1982)","1970","26","","379","381","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2310081","7.33","","7.33","","10.66","","90","","90","","90","","572.75","","","","","","","","","","","","","3","I 4/m m m","-I 4 2","139","","Cs2 Au2 Cl6","","- Au2 Cl6 Cs2 -","- Au2 Cl6 Cs2 -","- Au4 Cl12 Cs4 -","2","0.0625","","Schulz, H.; Denner, W.; d'Amour, H.","The Influence of High Hydrostatic Pressure on the Crystal Structure of Cesium Gold Chloride (Cs2Au(I)Au(II)Cl6 in the Range up to 52 x 10e8 Pa","Acta Crystallographica A (24,1968-38,1982)","1979","35","","360","365","10.1107/S0567739479000930","","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310082","7.185002","","7.185002","","10.02","","90","","90","","90","","517.275","","","","","","","","","","","","","3","I 4/m m m","-I 4 2","139","","Cs2 Au2 Cl6","","- Au2 Cl6 Cs2 -","- Au2 Cl6 Cs2 -","- Au4 Cl12 Cs4 -","2","0.0625","","Denner, W.; d'Amour, H.; Schulz, H.","The Influence of High Hydrostatic Pressure on the Crystal Structure of Cesium Gold Chloride (Cs2Au(I)Au(II)Cl6 in the Range up to 52 x 10e8 Pa","Acta Crystallographica A (24,1968-38,1982)","1979","35","","360","365","10.1107/S0567739479000930","","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310109","4.2","","4.2","","4.2","","90","","90","","90","","74.088","","","","","","","","","","","","","3","P m -3","-P 2 2 3","200","","Th Pd0.84 B4.2","","- B4.2 Pd0.84 Th -","- B4.2 Pd0.84 Th -","- B4.2 Pd0.84 Th -","1","0.0416667","","Jansen, J.; Tang, D.; Zandbergen, H. W.; Schenk, H.","MSLS, a Least-Squares Procedure for Accurate Crystal Structure Refinement from Dynamical Electron Diffraction Patterns","Acta Crystallographica Section A","1998","54","1","91","101","10.1107/S0108767397010489","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2310113","40.5405","","40.5405","","40.5405","","90","","90","","90","","66629.6","","","","","","","","","","","","","4","P a -3","-P 2ac 2ab 3","205","","","","- Al72.515 Cr4.928 Fe7.853 Pd22.498 -","- Al72.52 Cr4.93 Fe7.844 Pd22.496 -","- Al2900.8 Cr197.2 Fe313.76 Pd899.84 -","40","1.66667","DM5040","Fujita, Nobuhisa; Takano, Hikari; Yamamoto, Akiji; Tsai, An-Pang","Cluster-packing geometry for Al-based F-type icosahedral alloys","Acta Crystallographica Section A","2013","69","3","322","340","10.1107/S0108767313005035","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310114","6.0903","0.0002","3.4959","0.0001","11.8348","0.0003","90","","103.917","0.001","90","","244.579","0.012","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C2 H6 O6 -","- C2 H6 O6 -","- C4 H12 O12 -","2","0.5","","Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof","Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments","Acta Crystallographica Section A","2014","70","1","72","91","10.1107/S2053273313028313","","","0.71073","MoKα","","0.0166","0.0166","","","0.0184","0.0184","","","","","","0.941","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310115","6.091","0.0003","3.4928","0.0002","11.8372","0.0006","90","","103.901","0.002","90","","244.46","0.02","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C2 H6 O6 -","- C2 H6 O6 -","- C4 H12 O12 -","2","0.5","","Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof","Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments","Acta Crystallographica Section A","2014","70","1","72","91","10.1107/S2053273313028313","","","0.71073","MoKα","","0.0139","0.0139","","","0.0228","0.0228","","","","","","1.45","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310116","6.0988","0.0002","3.4954","0.0001","11.8455","0.0004","90","","103.927","0.002","90","","245.096","0.014","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C2 H6 O6 -","- C2 H6 O6 -","- C4 H12 O12 -","2","0.5","","Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof","Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments","Acta Crystallographica Section A","2014","70","1","72","91","10.1107/S2053273313028313","","","0.71073","MoKα","","0.016","0.016","","","0.0184","0.0184","","","","","","1","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310117","6.0909","0.0003","3.4916","0.0002","11.8401","0.0006","90","","103.935","0.002","90","","244.39","0.02","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C2 H6 O6 -","- C2 H6 O6 -","- C4 H12 O12 -","2","0.5","","Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof","Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments","Acta Crystallographica Section A","2014","70","1","72","91","10.1107/S2053273313028313","","","0.71073","MoKα","","0.0128","0.0128","","","0.0183","0.0183","","","","","","1.222","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310118","6.0931","0.0004","3.4921","0.0002","11.8409","0.0007","90","","103.842","0.002","90","","244.63","0.03","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C2 H6 O6 -","- C2 H6 O6 -","- C4 H12 O12 -","2","0.5","","Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof","Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments","Acta Crystallographica Section A","2014","70","1","72","91","10.1107/S2053273313028313","","","0.71073","MoKα","","0.0142","0.0142","","","0.0209","0.0209","","","","","","1.319","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310119","6.0893","0.0002","3.4965","0.0001","11.8311","0.0004","90","","103.883","0.002","90","","244.54","0.014","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C2 H6 O6 -","- C2 H6 O6 -","- C4 H12 O12 -","2","0.5","","Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof","Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments","Acta Crystallographica Section A","2014","70","1","72","91","10.1107/S2053273313028313","","","0.71073","MoKα","","0.0199","0.0199","","","0.0217","0.0217","","","","","","1.061","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310120","6.0954","0.0002","3.4948","0.0001","11.8499","0.0003","90","","103.939","0.0009","90","","244.996","0.012","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C2 H6 O6 -","- C2 H6 O6 -","- C4 H12 O12 -","2","0.5","","Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof","Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments","Acta Crystallographica Section A","2014","70","1","72","91","10.1107/S2053273313028313","","","0.71073","MoKα","","0.0192","0.0192","","","0.0225","0.0225","","","","","","1.09","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310121","6.0937","0.0004","3.4929","0.0002","11.8533","0.0007","90","","103.948","0.002","90","","244.85","0.03","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C2 H6 O6 -","- C2 H6 O6 -","- C4 H12 O12 -","2","0.5","","Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof","Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments","Acta Crystallographica Section A","2014","70","1","72","91","10.1107/S2053273313028313","","","0.71073","MoKα","","0.0123","0.0123","","","0.0192","0.0192","","","","","","1.252","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310122","6.118","0.002","3.5042","0.0002","11.883","0.004","90","","103.93","0.03","90","","247.26","0.12","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C2 H6 O6 -","- C2 H6 O6 -","- C4 H12 O12 -","2","0.5","","Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof","Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments","Acta Crystallographica Section A","2014","70","1","72","91","10.1107/S2053273313028313","","neutron","","Mo-Kα","","0.1083","0.0671","","","0.0645","0.0683","","","","2","2","1.64","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2310123","6.0939","0.0003","3.4965","0.0002","11.8441","0.0005","90","","103.951","0.002","90","","244.92","0.02","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C2 H6 O6 -","- C2 H6 O6 -","- C4 H12 O12 -","2","0.5","","Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof","Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments","Acta Crystallographica Section A","2014","70","1","72","91","10.1107/S2053273313028313","","","0.71073","MoKα","","0.0165","0.0165","","","0.0238","0.0238","","","","","","1.467","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310124","6.0889","0.0002","3.487","0.0001","11.8299","0.0003","90","","103.93","0.001","90","","243.786","0.012","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C2 H6 O6 -","- C2 H6 O6 -","- C4 H12 O12 -","2","0.5","","Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof","Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments","Acta Crystallographica Section A","2014","70","1","72","91","10.1107/S2053273313028313","","","0.71073","MoKα","","0.015","0.015","","","0.019","0.019","","","","","","1.065","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310125","6.0988","0.0001","3.497","","11.8494","0.0002","90","","103.922","0.002","90","","245.294","0.006","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C2 H6 O6 -","- C2 H6 O6 -","- C4 H12 O12 -","2","0.5","","Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof","Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments","Acta Crystallographica Section A","2014","70","1","72","91","10.1107/S2053273313028313","","","0.71073","MoKα","","0.0138","0.0138","","","0.0159","0.0159","","","","","","0.988","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310126","6.092","0.0003","3.4919","0.0002","11.8481","0.0005","90","","103.898","0.002","90","","244.66","0.02","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C2 H6 O6 -","- C2 H6 O6 -","- C4 H12 O12 -","2","0.5","","Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof","Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments","Acta Crystallographica Section A","2014","70","1","72","91","10.1107/S2053273313028313","","","0.71073","MoKα","","0.0103","0.0103","","","0.0185","0.0185","","","","","","1.465","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310127","6.095","0.0005","3.4881","0.0003","11.8462","0.0009","90","","103.842","0.003","90","","244.54","0.03","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C2 H6 O6 -","- C2 H6 O6 -","- C4 H12 O12 -","2","0.5","","Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof","Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments","Acta Crystallographica Section A","2014","70","1","72","91","10.1107/S2053273313028313","","","0.71073","MoKα","","0.0136","0.0136","","","0.0185","0.0185","","","","","","1.206","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310130","9.854","0.003","9.249","0.003","10.144","0.002","90","","90","","90","","924.5","0.4","9","2","9","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C7 H13 N O5 -","- C7 H13 N O5 -","- C28 H52 N4 O20 -","4","1","","Lübben, Jens; Volkmann, Christian; Grabowsky, Simon; Edwards, Alison; Morgenroth, Wolfgang; Fabbiani, Francesca P. A.; Sheldrick, George M.; Dittrich, Birger","On the temperature dependence of H-<i>U</i>~iso~ in the riding hydrogen model","Acta Crystallographica Section A","2014","70","4","309","316","10.1107/S2053273314010626","","","0.5166","synchrotron","","0.029","0.026","","","","0.063","","","","","","1.761","","","","has coordinates","288505","2023-12-22","15:12:01",""
"2310131","9.853","0.004","9.251","0.005","10.145","0.002","90","","90","","90","","924.7","0.7","30","2","30","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C7 H13 N O5 -","- C7 H13 N O5 -","- C28 H52 N4 O20 -","4","1","","Lübben, Jens; Volkmann, Christian; Grabowsky, Simon; Edwards, Alison; Morgenroth, Wolfgang; Fabbiani, Francesca P. A.; Sheldrick, George M.; Dittrich, Birger","On the temperature dependence of H-<i>U</i>~iso~ in the riding hydrogen model","Acta Crystallographica Section A","2014","70","4","309","316","10.1107/S2053273314010626","","","0.5166","synchrotron","","0.032","0.028","","","","0.066","","","","","","1.442","","","","has coordinates","288505","2023-12-22","15:12:01",""
"2310132","9.866","0.007","9.25","0.007","10.149","0.006","90","","90","","90","","926.2","1.1","50","2","50","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C7 H13 N O5 -","- C7 H13 N O5 -","- C28 H52 N4 O20 -","4","1","","Lübben, Jens; Volkmann, Christian; Grabowsky, Simon; Edwards, Alison; Morgenroth, Wolfgang; Fabbiani, Francesca P. A.; Sheldrick, George M.; Dittrich, Birger","On the temperature dependence of H-<i>U</i>~iso~ in the riding hydrogen model","Acta Crystallographica Section A","2014","70","4","309","316","10.1107/S2053273314010626","","","0.5166","synchrotron","","0.029","0.026","","","","0.065","","","","","","1.479","","","","has coordinates","288505","2023-12-22","15:12:01",""
"2310133","9.884","0.006","9.253","0.006","10.155","0.003","90","","90","","90","","928.7","0.9","75","2","75","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C7 H13 N O5 -","- C7 H13 N O5 -","- C28 H52 N4 O20 -","4","1","","Lübben, Jens; Volkmann, Christian; Grabowsky, Simon; Edwards, Alison; Morgenroth, Wolfgang; Fabbiani, Francesca P. A.; Sheldrick, George M.; Dittrich, Birger","On the temperature dependence of H-<i>U</i>~iso~ in the riding hydrogen model","Acta Crystallographica Section A","2014","70","4","309","316","10.1107/S2053273314010626","","","0.5166","synchrotron","","0.033","0.028","","","","0.074","","","","","","2.018","","","","has coordinates","288505","2023-12-22","15:12:01",""
"2310134","9.9026","0.0002","9.2485","0.0002","10.1662","0.0002","90","","90","","90","","931.06","0.03","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C7 H13 N O5 -","- C7 H13 N O5 -","- C28 H52 N4 O20 -","4","1","","Lübben, Jens; Volkmann, Christian; Grabowsky, Simon; Edwards, Alison; Morgenroth, Wolfgang; Fabbiani, Francesca P. A.; Sheldrick, George M.; Dittrich, Birger","On the temperature dependence of H-<i>U</i>~iso~ in the riding hydrogen model","Acta Crystallographica Section A","2014","70","4","309","316","10.1107/S2053273314010626","","","0.7107","MoKα","","0.057","0.031","","","","0.066","","","","","","2.809","","","","has coordinates","288505","2023-12-22","15:12:01",""
"2310135","9.9408","0.0002","9.2479","0.0002","10.1875","0.0002","90","","90","","90","","936.55","0.03","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C7 H13 N O5 -","- C7 H13 N O5 -","- C28 H52 N4 O20 -","4","1","","Lübben, Jens; Volkmann, Christian; Grabowsky, Simon; Edwards, Alison; Morgenroth, Wolfgang; Fabbiani, Francesca P. A.; Sheldrick, George M.; Dittrich, Birger","On the temperature dependence of H-<i>U</i>~iso~ in the riding hydrogen model","Acta Crystallographica Section A","2014","70","4","309","316","10.1107/S2053273314010626","","","0.7107","MoKα","","0.051","0.029","","","","0.069","","","","","","2.962","","","","has coordinates","288505","2023-12-22","15:12:01",""
"2310136","9.9748","0.0002","9.2492","0.0002","10.2103","0.0002","90","","90","","90","","941.99","0.03","200","2","200","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C7 H13 N O5 -","- C7 H13 N O5 -","- C28 H52 N4 O20 -","4","1","","Lübben, Jens; Volkmann, Christian; Grabowsky, Simon; Edwards, Alison; Morgenroth, Wolfgang; Fabbiani, Francesca P. A.; Sheldrick, George M.; Dittrich, Birger","On the temperature dependence of H-<i>U</i>~iso~ in the riding hydrogen model","Acta Crystallographica Section A","2014","70","4","309","316","10.1107/S2053273314010626","","","0.7107","MoKα","","0.066","0.029","","","","0.074","","","","","","2.118","","","","has coordinates","288505","2023-12-22","15:12:01",""
"2310137","10.0123","0.0002","9.2556","0.0002","10.2441","0.0002","90","","90","","90","","949.32","0.03","250","2","250","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C7 H13 N O5 -","- C7 H13 N O5 -","- C28 H52 N4 O20 -","4","1","","Lübben, Jens; Volkmann, Christian; Grabowsky, Simon; Edwards, Alison; Morgenroth, Wolfgang; Fabbiani, Francesca P. A.; Sheldrick, George M.; Dittrich, Birger","On the temperature dependence of H-<i>U</i>~iso~ in the riding hydrogen model","Acta Crystallographica Section A","2014","70","4","309","316","10.1107/S2053273314010626","","","0.7107","MoKα","","0.047","0.025","","","","0.063","","","","","","3.837","","","","has coordinates","288505","2023-12-22","15:12:01",""
"2310138","9.854","0.003","9.249","0.003","10.144","0.002","90","","90","","90","","924.5","0.4","9","","9","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-hydroxyproline monohydrate","","","- C7 H13 N O5 -","- C7 H13 N O5 -","- C28 H52 N4 O20 -","4","1","","Lübben, Jens; Volkmann, Christian; Grabowsky, Simon; Edwards, Alison; Morgenroth, Wolfgang; Fabbiani, Francesca P. A.; Sheldrick, George M.; Dittrich, Birger","On the temperature dependence of H-<i>U</i>~iso~ in the riding hydrogen model","Acta Crystallographica Section A","2014","70","4","309","316","10.1107/S2053273314010626","","","0.85","neutron","","","0.0272","","","","0.0245","","","","","","0.991","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2310139","9.9408","0.0002","9.2479","0.0002","10.1875","0.0002","90","","90","","90","","936.55","0.03","150","","150","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-hydroxyproline monohydrate","","","- C7 H13 N O5 -","- C7 H13 N O5 -","- C28 H52 N4 O20 -","4","1","","Lübben, Jens; Volkmann, Christian; Grabowsky, Simon; Edwards, Alison; Morgenroth, Wolfgang; Fabbiani, Francesca P. A.; Sheldrick, George M.; Dittrich, Birger","On the temperature dependence of H-<i>U</i>~iso~ in the riding hydrogen model","Acta Crystallographica Section A","2014","70","4","309","316","10.1107/S2053273314010626","","","0.85","neutron","","","0.0393","","","","0.0335","","","","","","0.9951","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2310140","9.9748","0.0002","9.2492","0.0002","10.2103","0.0002","90","","90","","90","","941.99","0.03","200","","200","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-hydroxyproline monohydrate","","","- C7 H13 N O5 -","- C7 H13 N O5 -","- C28 H52 N4 O20 -","4","1","","Lübben, Jens; Volkmann, Christian; Grabowsky, Simon; Edwards, Alison; Morgenroth, Wolfgang; Fabbiani, Francesca P. A.; Sheldrick, George M.; Dittrich, Birger","On the temperature dependence of H-<i>U</i>~iso~ in the riding hydrogen model","Acta Crystallographica Section A","2014","70","4","309","316","10.1107/S2053273314010626","","","0.85","neutron","","","0.0449","","","","0.0447","","","","","","0.9986","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2310141","10.0123","0.0002","9.2556","0.0002","10.2441","0.0002","90","","90","","90","","949.32","0.03","250","","250","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","L-hydroxyproline monohydrate","","","- C7 H13 N O5 -","- C7 H13 N O5 -","- C28 H52 N4 O20 -","4","1","","Lübben, Jens; Volkmann, Christian; Grabowsky, Simon; Edwards, Alison; Morgenroth, Wolfgang; Fabbiani, Francesca P. A.; Sheldrick, George M.; Dittrich, Birger","On the temperature dependence of H-<i>U</i>~iso~ in the riding hydrogen model","Acta Crystallographica Section A","2014","70","4","309","316","10.1107/S2053273314010626","","","0.85","neutron","","","0.0511","","","","0.0502","","","","","","0.9945","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2310143","10.905","0.002","5.2338","0.001","11.439","0.002","90","","101.36","0.03","90","","640.1","0.2","25","","25","","","","","","","","","4","P 1 21 1","P 2yb","4","L-phenylalaninium hydrogen maleate","","","- C13 H15 N O6 -","- C13 H15 N O6 -","- C26 H30 N2 O12 -","2","1","KX5029","Woińska, Magdalena; Jayatilaka, Dylan; Spackman, Mark A.; Edwards, Alison J.; Dominiak, Paulina M.; Woźniak, Krzysztof; Nishibori, Eiji; Sugimoto, Kunihisa; Grabowsky, Simon","Hirshfeld atom refinement for modelling strong hydrogen bonds","Acta Crystallographica Section A","2014","70","5","483","498","10.1107/S2053273314012443","","","0.354","synchrotron","","","0.0201","","","0.0211","","","","","","","0.86","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2310144","10.905","0.002","5.2338","0.001","11.439","0.002","90","","101.36","0.03","90","","640.1","0.2","25","","12","","","","","","","","","4","P 1 21 1","P 2yb","4","L-phenylalaninium hydrogen maleate","","","- C13 H15 N O6 -","- C13 H15 N O6 -","- C26 H30 N2 O12 -","2","1","KX5029","Woińska, Magdalena; Jayatilaka, Dylan; Spackman, Mark A.; Edwards, Alison J.; Dominiak, Paulina M.; Woźniak, Krzysztof; Nishibori, Eiji; Sugimoto, Kunihisa; Grabowsky, Simon","Hirshfeld atom refinement for modelling strong hydrogen bonds","Acta Crystallographica Section A","2014","70","5","483","498","10.1107/S2053273314012443","","","0.85","neutron","","","0.0294","","","","0.029","","","","","","0.9996","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2310146","7.9798","0.0001","9.5201","0.0001","7.7643","0.0001","90","","106.151","0.001","90","","566.562","0.012","100.1","0.5","100.1","0.5","","","","","","","crystallized from solution","4","P 1 21/c 1","-P 2ybc","14","glycylglycine","2-[(2-Aminoacetyl)amino]acetic acid","","- C4 H8 N2 O3 -","- C4 H8 N2 O3 -","- C16 H32 N8 O12 -","4","1","TD5019","Dos Santos, Leonardo H. R.; Genoni, Alessandro; Macchi, Piero","Unconstrained and X-ray constrained extremely localized molecular orbitals: analysis of the reconstructed electron density","Acta Crystallographica Section A","2014","70","6","532","551","10.1107/S2053273314019652","","","0.7107","MoKα","","0.029","0.017","","","","0.034","","","","","","0.804","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2310149","34.346","0.002","15.114","0.0009","32.5502","0.0019","90","","103.415","0.0013","90","","16436","1.7","100","2","100","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C60.41 H53.29 I6 N12 O2.44 Zn3 -","- C60.41 H53.292 I6 N12 O2.441 Zn3 -","- C483.28 H426.336 I48 N96 O19.528 Zn24 -","8","1","PC5042","Ramadhar, Timothy R.; Zheng, Shao-Liang; Chen, Yu-Sheng; Clardy, Jon","Analysis of rapidly synthesized guest-filled porous complexes with synchrotron radiation: practical guidelines for the crystalline sponge method","Acta Crystallographica Section A","2015","71","1","","","10.1107/S2053273314019573","","","0.41317","synchrotron","","0.0943","0.069","","","0.2093","0.2588","","","","","","1.038","","","","has coordinates,has disorder,has Fobs","176809","2020-10-21","18:00:00",""
"2310150","34.936","0.003","14.9785","0.0013","30.825","0.003","90","","102.857","0.0017","90","","15726","2","100","","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C55.61 H47.39 Cl2.1 I6 N12 Zn3 -","- C55.615 H47.398 Cl2.1 I6 N12 Zn3 -","- C444.92 H379.184 Cl16.8 I48 N96 Zn24 -","8","1","","Ramadhar, Timothy R.; Zheng, Shao-Liang; Chen, Yu-Sheng; Clardy, Jon","Analysis of rapidly synthesized guest-filled porous complexes with synchrotron radiation: practical guidelines for the crystalline sponge method","Acta Crystallographica Section A","2015","71","1","","","10.1107/S2053273314019573","","","0.41321","synchrotron","","0.0914","0.0852","","","0.2321","0.2392","","","","","","1.08","","","","has coordinates,has disorder,has Fobs","176435","2020-10-21","18:00:00",""
"2310151","34.966","0.003","14.8683","0.0014","66.99","0.006","90","","104.191","0.001","90","","33764","5","100","2","100","","","","","","","","","7","P 1 21 1","P 2yb","4","","","","- C411.01 H417.06 Cl1.65 I47.98 N96 O20.41 Zn23.99 -","- C410.998 H417.038 Cl1.65 I47.954 N96 O20.408 Zn23.977 -","- C821.996 H834.076 Cl3.3 I95.908 N192 O40.816 Zn47.954 -","2","1","","Ramadhar, Timothy R.; Zheng, Shao-Liang; Chen, Yu-Sheng; Clardy, Jon","Analysis of rapidly synthesized guest-filled porous complexes with synchrotron radiation: practical guidelines for the crystalline sponge method","Acta Crystallographica Section A","2015","71","1","","","10.1107/S2053273314019573","","","0.41347","synchrotron","","0.0825","0.0619","","","0.175","0.1909","","","","","","1.022","","","","has coordinates,has disorder,has Fobs","176809","2020-10-21","18:00:00",""
"2310152","34.655","0.003","14.7307","0.0014","31.081","0.003","90","","101.031","0.002","90","","15573","3","100","2","100","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C37.44 H25.44 Cl4.32 I6 N12 Zn3 -","- C37.44 H25.44 Cl4.32 I6 N12 Zn3 -","- C299.52 H203.52 Cl34.56 I48 N96 Zn24 -","8","1","","Ramadhar, Timothy R.; Zheng, Shao-Liang; Chen, Yu-Sheng; Clardy, Jon","Analysis of rapidly synthesized guest-filled porous complexes with synchrotron radiation: practical guidelines for the crystalline sponge method","Acta Crystallographica Section A","2015","71","1","","","10.1107/S2053273314019573","","","0.41333","synchrotron","","0.1337","0.0937","","","0.2816","0.3384","","","","","","1.16","","","","has coordinates,has disorder,has Fobs","176809","2020-10-21","18:00:00",""
"2310190","3.988","","3.988","","3.988","","90","","90","","90","","63.426","","","","","","","","","","","","","2","P m -3 m","-P 4 2 3","221","","","","- Rh3 U -","- Rh3 U -","- Rh3 U -","1","0.0208333","","Faber, J.jr.; Lander, G.H.; Brown, P.J.; Delapalme, A.","Neutron diffraction study of thermal parameters in U X3 compounds","Acta Crystallographica A (24,1968-38,1982)","1981","37","","558","565","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2310239","3.88","","3.88","","3.88","","90","","90","","90","","58.411","","","","","","","","","","","","","2","P m -3 m","-P 4 2 3","221","","","","- Nb Ru3 -","- Nb Ru3 -","- Nb Ru3 -","1","0.0208333","","Popova, S.V.","The crystal structures of new superconducting materials obtained by high pressure treatment","Acta Crystallographica A (24,1968-38,1982)","1975","31","","99","99","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2310269","7.9004","","7.8362","","7.9376","","90","","90","","90","","491.41","","","","","","","","","","","","","4","P 2 m m","P -2 2","25","","Na0.98 K0.02 Nb O3","","- K0.02 Na0.98 Nb O2 -","- K0.02 Na0.98 Nb O2 -","- K0.16 Na7.84 Nb8 O16 -","8","2","","Athee, M.; Hewat, A.W.","Structural Phase Transitions in Sodium-Potassium Niobate Solid Solutions by Neutron Powder Diffraction","Acta Crystallographica A (24,1968-38,1982)","1978","34","","309","317","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2310291","5.408","","5.413","","30.871","","90","","90","","90","","903.702","","","","","","","","","","","","","5","A m a a","-A 2a 2","66","","Bi2.06 Sr1.82 Ca.8 Cu2 O8.144","","- Bi1.11 Ca0.8 Cu2 O8.144 Sr1.82 -","- Bi2.06 Ca0.8 Cu2 O8.144 Sr1.82 -","- Bi8.24 Ca3.2 Cu8 O32.576 Sr7.28 -","4","0.25","","Gao, Y.; Coppens, P.; Cox, D. E.; Moodenbaugh, A. R.","Combined x-ray single-crystal and neutron powder refinement of modulated structures and application to the incommensurately modulated structure of Bi~2~Sr~2~CaCu~2~O~8+y~","Acta Crystallographica Section A","1993","49","1","141","148","10.1107/S010876739200552X","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2310292","5.415","","5.4149","","30.861","","90","","90","","90","","904.896","","","","","","","","","","","","","5","A m a a","-A 2a 2","66","","Bi1.98 Sr1.75 Ca.96 Cu2 O8.144","","- Bi1.05 Ca0.96 Cu2 O8.144 Sr1.75 -","- Bi1.98 Ca0.96 Cu2 O8.144 Sr1.75 -","- Bi7.92 Ca3.84 Cu8 O32.576 Sr7 -","4","0.25","","Gao, Y.; Coppens, P.; Cox, D. E.; Moodenbaugh, A. R.","Combined x-ray single-crystal and neutron powder refinement of modulated structures and application to the incommensurately modulated structure of Bi~2~Sr~2~CaCu~2~O~8+y~","Acta Crystallographica Section A","1993","49","1","141","148","10.1107/S010876739200552X","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"2310293","4.744","","4.744","","4.744","","90","","90","","90","","106.766","","","","","","","","","","","","","3","P m -3 n","-P 4n 2 3","223","","(Fe0.8 V2.2) Ga","","- Fe0.8 Ga V2.2 -","- Fe0.801 Ga V2.199 -","- Fe1.602 Ga2 V4.398 -","2","0.0416667","","Girgis, K.","Chrystallographic studies on ternary superconductors of the A15 type","Acta Crystallographica A (24,1968-38,1982)","1975","31","","899","899","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2310295","3.6573","","3.6573","","3.6573","","90","","90","","90","","48.919","","","","","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","(Cu0.85 Ga0.15)","","- Cu0.85 Ga0.15 -","- Cu0.85 Ga0.15 -","- Cu3.4 Ga0.6 -","4","0.0208333","","Halder, S.K.; Sen Gupta, S.P.","An X-ray determination of the thermal expansion of silver and copper base alloys at high temperatures. II. Cu - Ga","Acta Crystallographica A (24,1968-38,1982)","1975","31","","158","159","","","","","","","","","","","","","","","","","","","","","","has coordinates","145255","2020-10-21","18:00:00",""
"2310325","3.635","","3.635","","3.635","","90","","90","","90","","48.03","","","","","","","","","","","","","3","P 4/m m m","-P 4 2","123","","","","- Cu2 Ni Zn -","- Cu2 Ni Zn -","- Cu2 Ni Zn -","1","0.0625","","van der Vegt, W.H.M.; van der Wegen, G.J.L.; Bronsveld, P.M.; de Hosson, J.T.M.","The lattice parameter of Cu2 Ni Zn","Acta Crystallographica A (24,1968-38,1982)","1981","37","","101","101","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2310326","9.046","","12.579","","6.882","","90","","90","","90","","783.1","","","","","","","","","","","","","3","P n a m","-P 2c 2n","62","","K2 (Zn Cl4)","","- Cl4 K2 Zn -","- Cl4 K2 Zn -","- Cl16 K8 Zn4 -","4","0.5","","Ferrari, E. S.; Roberts, K. J.; Thomson, G. B.; Gale, J. D.; Catlow, C. R. A.","Interatomic potential parameters for potassium tetrachlorozincate and their application to modelling its phase transformations","Acta Crystallographica Section A","2001","57","3","264","271","10.1107/S0108767300017955","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2310327","27.251","","12.578","","7.239","","90","","90","","90","","2481.26","","","","","","","","","","","","","3","P n a 21","P 2c -2n","33","","K2 (Zn Cl4)","","- Cl4 K2 Zn -","- Cl4 K2 Zn -","- Cl48 K24 Zn12 -","12","3","","Ferrari, E. S.; Roberts, K. J.; Thomson, G. B.; Gale, J. D.; Catlow, C. R. A.","Interatomic potential parameters for potassium tetrachlorozincate and their application to modelling its phase transformations","Acta Crystallographica Section A","2001","57","3","264","271","10.1107/S0108767300017955","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2310328","7.151","","7.54","","5.918","","90","","90","","90","","319.09","","","","","","","","","","","","","3","P b n m","-P 2c 2ab","62","","Al2 (Si O4) O","","- Al2 O5 Si -","- Al2 O5 Si -","- Al8 O20 Si4 -","4","0.5","","Oganov, A. P.; Price, G. D.; Brodholt, J. P.","Theoretical investigation of metastable Al~2~SiO~5~ polymorphs","Acta Crystallographica Section A","2001","57","5","548","557","10.1107/S0108767301007644","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2310329","7.679","","7.727","","5.666","","90","","90","","90","","336.196","","","","","","","","","","","","","3","P n n m","-P 2 2n","58","","Al2 (Si O4) O","","- Al2 O5 Si -","- Al2 O5 Si -","- Al8 O20 Si4 -","4","0.5","","Oganov, A. P.; Price, G. D.; Brodholt, J. P.","Theoretical investigation of metastable Al~2~SiO~5~ polymorphs","Acta Crystallographica Section A","2001","57","5","548","557","10.1107/S0108767301007644","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2310330","5.891","","7.443","","6.044","","90","","90","","90","","265.01","","","","","","","","","","","","","3","P b n m","-P 2c 2ab","62","","Al2 (Si O4) O","","- Al2 O5 Si -","- Al2 O5 Si -","- Al8 O20 Si4 -","4","0.5","","Oganov, A. P.; Price, G. D.; Brodholt, J. P.","Theoretical investigation of metastable Al~2~SiO~5~ polymorphs","Acta Crystallographica Section A","2001","57","5","548","557","10.1107/S0108767301007644","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2310396","5.9192","","17.9506","","12.5038","","90","","90","","90","","1328.57","","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","Rb H3 (Se O3)2","","- H3 O6 Rb Se2 -","- H3 O6 Rb Se2 -","- H24 O48 Rb8 Se16 -","8","2","","Grimm, H.; Fitzgerald, W.J.","A neutron investigation of the low-temperature structure of Rb H3 (Se O3)2","Acta Crystallographica A (24,1968-38,1982)","1978","34","","268","274","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2310399","5.182","","5.324","","7.37","","90","","90","","90","","203.331","","","","","","","","","","","","","3","P b n m","-P 2c 2ab","62","","","","- Al Ho O3 -","- Al Ho O3 -","- Al4 Ho4 O12 -","4","0.5","","Hammann, J.; Ocio, M.","Etude par diffraction neutronique a 0.04 K de la perovskite d'aluminium et d'holmium","Acta Crystallographica A (24,1968-38,1982)","1977","33","","975","978","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2310464","4.576","","16.766","","4.967","","90","","90","","90","","381.074","","","","","","","","","","","","","3","P b c n","-P 2n 2ab","60","","Fe2 (W O6)","","- Fe2 O6 W -","- Fe2 O6 W -","- Fe8 O24 W4 -","4","0.5","","Pinto, H.; Shaked, H.; Melamud, M.","Magnetic structure of Fe2 W O6, a neutron diffraction study","Acta Crystallographica A (24,1968-38,1982)","1977","33","","663","667","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2310494","3.646","","3.646","","15.223","","90","","90","","120","","175.252","","","","","","","","","","","","","2","R -3 m :H","-R 3 2""","166","","Na N3","","- N3 Na -","- N3 Na -","- N9 Na3 -","3","0.0833333","","Stevens, E.D.; Hope, H.","A study of the electron-density distribution in sodium azide, Na N3","Acta Crystallographica A (24,1968-38,1982)","1977","33","","723","729","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2310495","6.1188","","6.1188","","7.1015","","90","","90","","90","","265.878","","","","","","","","","","","","","2","I 4/m c m","-I 4 2c","140","","","","- K N3 -","- K N3 -","- K4 N12 -","4","0.125","","Stevens, E.D.","Experimental charge density distribution in potassium azide by diffraction methods","Acta Crystallographica A (24,1968-38,1982)","1977","33","","580","584","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2310514","5.4411","","5.4411","","5.4411","","90","","90","","90","","161.087","","","","","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","U O2.12","","- O2.12 U -","- O2.116 U -","- O8.464 U4 -","4","0.0208333","","Willis, B.T.M.","The defect structure of hyper-stoichiometric uranium dioxide","Acta Crystallographica A (24,1968-38,1982)","1978","34","","88","90","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2310631","9.0509","","5.6381","","7.3582","","90","","90","","90","","375.488","","","","","","","","","","","","Synthetic","3","P n m a","-P 2ac 2n","62","","","Bahariyaite","- K Mn O4 -","- K Mn O4 -","- K4 Mn4 O16 -","4","0.5","","Marabello, D.; Bianchi, R.; Cargnoni, F.; Gervasio, G.","An experimental (120 K) and theoretical electron-density study of KMnO~4~ and KClO~4~","Acta Crystallographica Section A","2004","60","5","494","501","10.1107/S0108767304015260","","","","","","","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:12:40",""
"2310687","5.511","","5.511","","7.796","","90","","90","","90","","236.773","","","","","","","","","","","","","3","I 4/m c m","-I 4 2c","140","","Sr Ti O3","","- O3 Sr Ti -","- O3 Sr Ti -","- O12 Sr4 Ti4 -","4","0.125","","Tsuda, K.; Tanaka, M.","Refinement of crystal structure parameters using convergent-beam electron diffraction: the low-temperature phase of SrTiO~3~","Acta Crystallographica Section A","1995","51","1","7","19","10.1107/S010876739400560X","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2310707","11.753","","11.753","","11.753","","90","","90","","90","","1623.48","","","","","","","","","","","","","5","F m -3 m","-F 4 2 3","225","","((N H3)6 Co) (P F6)2","","- Co F12 H18 N6 P2 -","- Co F12 H18 N6 P2 -","- Co4 F48 H72 N24 P8 -","4","0.0208333","","Schiebel, P.; Prandl, W.; Papoular, R.; Paulus, W.","Almost Free Rotation of NH~3~ Molecules in Crystals: Observation from a Maximum-Entropy Reconstruction of the Proton Density in [Co(NH~3~)~6~](PF~6~)~2~","Acta Crystallographica Section A","1996","52","2","189","197","10.1107/S0108767395011433","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2310708","11.752","","14.534","","3.453","","90","","90","","90","","589.785","","","","","","","","","","","","","2","P n n m","-P 2 2n","58","","Ti2 Se","","- Se Ti2 -","- Se Ti2 -","- Se12 Ti24 -","12","1.5","","Albe, K.; Weirich, T. E.","Structure and stability of α- and β-Ti~2~Se. Electron diffraction versus density-functional theory calculations","Acta Crystallographica Section A","2003","59","1","18","21","10.1107/S0108767302018275","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2310709","17.923","","3.455","","9.517","","90","","90","","90","","589.33","","","","","","","","","","","","","2","P n m a","-P 2ac 2n","62","","Ti2 Se","","- Se Ti2 -","- Se Ti2 -","- Se12 Ti24 -","12","1.5","","Albe, K.; Weirich, T. E.","Structure and stability of α- and β-Ti~2~Se. Electron diffraction versus density-functional theory calculations","Acta Crystallographica Section A","2003","59","1","18","21","10.1107/S0108767302018275","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2310710","3.872","","3.872","","9.616","","90","","90","","90","","144.167","","","","","","","","","","","","","2","I 41/a m d :2","-I 4bd 2","141","","Ti O2","","- O2 Ti -","- O2 Ti -","- O8 Ti4 -","4","0.125","","Weirich, T. E.; Winterer, M.; Seifried, S.; Mayer, J.","Structure of nanocrystalline anatase solved and refined from electron powder data","Acta Crystallographica Section A","2002","58","4","308","315","10.1107/S0108767302005007","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2310711","5.45","","5.45","","5.45","","90","","90","","90","","161.879","","","","","","","","","","","","","2","F -4 3 m","F -4 2 3","216","","U4 O8.94","","- O8.94 U4 -","- O8.944 U4 -","- O8.944 U4 -","1","0.0104167","","Cooper, R. I.; Willis, B. T. M.","Refinement of the structure of β-U~4~O~9~","Acta Crystallographica Section A","2004","60","4","322","325","10.1107/S010876730401219X","","","","","","","","","","","","","","","","","","","","","has coordinates","174946","2020-10-21","18:00:00",""
"2310712","21.805","","21.805","","21.805","","90","","90","","90","","10367.4","","","","","","","","","","","","","2","I -4 3 d","I -4bd 2c 3","220","","U4 O8.938","","- O8.938 U4 -","- O8.9375 U4 -","- O572 U256 -","64","1.33333","","Cooper, R. I.; Willis, B. T. M.","Refinement of the structure of β-U~4~O~9~","Acta Crystallographica Section A","2004","60","4","322","325","10.1107/S010876730401219X","","","","","","","","","","","","","","","","","","","","","has coordinates","174946","2020-10-21","18:00:00",""
"2310713","25.56","","3.44","","19.7","","90","","122.7","","90","","1457.62","","","","","","","","","","","","","2","C 1 2/m 1","-C 2y","12","","Ti8 Se3","","- Se3 Ti8 -","- Se3 Ti8 -","- Se24 Ti64 -","8","1","","Weirich, T. E.","First-principles calculations as a tool for structure validation in electron crystallography","Acta Crystallographica Section A","2004","60","1","75","81","10.1107/S0108767303025042","","","","","","","","","","","","","","","","","","","","","has coordinates","174947","2020-10-21","18:00:00",""
"2310714","25.51","","3.43","","19.19","","90","","117.9","","90","","1483.94","","","","","","","","","","","","","2","C 1 2/m 1","-C 2y","12","","Ti11 Se4","","- Se4 Ti11 -","- Se4 Ti11 -","- Se24 Ti66 -","6","0.75","","Weirich, T. E.","First-principles calculations as a tool for structure validation in electron crystallography","Acta Crystallographica Section A","2004","60","1","75","81","10.1107/S0108767303025042","","","","","","","","","","","","","","","","","","","","","has coordinates","174947","2020-10-21","18:00:00",""
"2310715","36.31","","3.45","","16.59","","90","","92.1","","90","","2076.82","","","","","","","","","","","","","2","C 1 2/m 1","-C 2y","12","","Ti45 Se16","","- Se16 Ti45 -","- Se16 Ti45 -","- Se32 Ti90 -","2","0.25","","Weirich, T. E.","First-principles calculations as a tool for structure validation in electron crystallography","Acta Crystallographica Section A","2004","60","1","75","81","10.1107/S0108767303025042","","","","","","","","","","","","","","","","","","","","","has coordinates","174947","2020-10-21","18:00:00",""
"2310716","5.513","","7.7508","","5.4941","","90","","90","","90","","234.764","","","","","","","","","","","","","3","P c m n","-P 2n 2ac","62","","Na Ta O3","","- Na O3 Ta -","- Na O3 Ta -","- Na4 O12 Ta4 -","4","0.5","","Ahtee, M.; Unonius, L.","The structure of Na Ta O3 by X-ray powder diffraction","Acta Crystallographica A (24,1968-38,1982)","1977","33","","150","154","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2310717","5.175","","6.092","","5.488","","90","","90","","90","","173.015","","","","","","","","","","","","","2","P m a 2","P 2 -2a","28","","Tl F","","- F Tl -","- F Tl -","- F4 Tl4 -","4","1","","Alcock, N.W.","The crystal structure of thallous fluoride","Acta Crystallographica A (24,1968-38,1982)","1969","25","","S101","S101","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2310718","21.46999","","21.46999","","21.46999","","90","","90","","90","","9896.82","","","","","","","","","","","","","2","A b m 2","A 2 -2b","39","","","","- Fe0.856 O -","- Fe0.856 O -","- Fe428 O500 -","500","","","Andersson, B.; Sleines, J.O.","Decomposition and ordering in Fe(1-x) O","Acta Crystallographica A (24,1968-38,1982)","1977","33","","268","276","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2310721","4.3655","","4.3655","","4.3655","","90","","90","","90","","83.196","","","","","","","","","","","","","3","P m -3 m","-P 4 2 3","221","","(N D4) (N O3)","","- D4 N2 O3 -","- D4 N2.002 O2.994 -","- D4 N2.002 O2.994 -","1","0.0208333","","Ahtee, M.; Hewat, A.W.; Kurki-Suonio, K.; Lucas, B.W.","Determination of molecular orientations in cubic N D4 N O3 by multipole analysis","Acta Crystallographica A (24,1968-38,1982)","1979","35","","591","597","","","","","","","","","","","","","","","","","","","","","","has coordinates","160628","2020-10-21","18:00:00",""
"2310722","16.551","","5.517","","15.716","","90","","90","","90","","1435.06","","","","","","","","","","","","","3","I m m m","-I 2 2","71","","Th (Nb4 O12)","","- Nb4 O12 Th -","- Nb4 O12 Th -","- Nb24 O72 Th6 -","6","0.375","","Alario-Franco, M.A.; Grey, I.E.; Labeau, M.; Joubert, J.C.; Vincent, H.","Structural studies on a-cation-deficient perovskite-related phases. I. Th Nb4 O12. Thorium vacancy ordering in slow-cooled samples","Acta Crystallographica A (24,1968-38,1982)","1982","38","","177","186","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2310723","5.517","","5.517","","7.858","","90","","90","","90","","239.176","","","","","","","","","","","","","3","P m a m","-P 2 2a","51","","Th (Nb4 O12)","","- Nb4 O12 Th -","- Nb4 O12 Th -","- Nb4 O12 Th -","1","0.125","","Alario-Franco, M.A.; Grey, I.E.; Joubert, J.C.; Vincent, H.; Labeau, M.","Structural studies on a-cation-deficient perovskite-related phases. I. Th Nb4 O12. Thorium vacancy ordering in slow-cooled samples","Acta Crystallographica A (24,1968-38,1982)","1982","38","","177","186","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2310730","12.2","","3.78","","15.6","","90","","105","","90","","694.896","","","","","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","Na2 Ti9 O19","","- Na2 O19 Ti9 -","- Na2 O19 Ti9 -","- Na4 O38 Ti18 -","2","0.25","","Bando, Y.","Combination of Convergent-Beam Electron Diffraction and 1 MeV Structure Imaging in a Structure Determination of Na2 Ti9 O19","Acta Crystallographica A (24,1968-38,1982)","1982","38","","211","214","","","","","","","","","","","","","","","","","","","","","","has coordinates","160735","2020-10-21","18:00:00",""
"2310805","5.5783","","5.5783","","3.9443","","90","","90","","90","","122.736","","","","","","","","","","","","","4","P 4/m b m","-P 4 2ab","127","","Na0.9 K0.1 Nb O3","","- K0.1 Na0.9 Nb O3 -","- K0.1 Na0.9 Nb O3 -","- K0.2 Na1.8 Nb2 O6 -","2","0.125","","Ahtee, M.; Hewat, A.W.","Structural Phase Transitions in Sodium-Potassium Niobate Solid Solutions by Neutron Powder Diffraction","Acta Crystallographica A (24,1968-38,1982)","1978","34","","309","317","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2310806","7.9162","","7.835","","7.8993","","90","","90.325","","90","","489.934","","","","","","","","","","","","","4","P 1 m 1","P -2y","6","","Na0.2 K0.8 Nb O3","","- K0.8 Na0.2 Nb O3 -","- K0.8 Na0.2 Nb O3 -","- K6.4 Na1.6 Nb8 O24 -","8","4","","Ahtee, M.; Hewat, A.W.","Structural Phase Transitions in Sodium-Potassium Niobate Solid Solutions by Neutron Powder Diffraction","Acta Crystallographica A (24,1968-38,1982)","1978","34","","309","317","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2310807","7.25","","8.4","","3.6","","90","","98.2","","90","","216.999","","","","","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","Fe Cl2 (H2 O)2","","- Cl2 Fe H4 O2 -","- Cl2 Fe H4 O2 -","- Cl4 Fe2 H8 O4 -","2","0.25","","Schneider, W.; Weitzel, H.","Bestimmung der Magnetischen Phasen von Eisen(II)-chlorid-doppelhydrat, Fe Cl2 (H2 0)2, und Kobalt(II)-chlorid-doppelhydrat, Co Cl2 (H2 O)2, mit Neutronenbeugung","Acta Crystallographica A (24,1968-38,1982)","1976","32","","32","37","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2310808","7.9751","","7.862","","7.9565","","90","","90.34","","90","","498.866","","","","","","","","","","","","","4","P 1 m 1","P -2y","6","","Na0.35 K0.65 Nb O3","","- K0.65 Na0.35 Nb O3 -","- K0.65 Na0.35 Nb O3 -","- K5.2 Na2.8 Nb8 O24 -","8","4","","Athee, M.; Hewat, A.W.","Structural Phase Transitions in Sodium-Potassium Niobate Solid Solutions by Neutron Powder Diffraction","Acta Crystallographica A (24,1968-38,1982)","1978","34","","309","317","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2310809","13.8","","5.691","","9.42","","90","","102.3","","90","","722.825","","","","","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","Pb3 (P O4)2","","- O8 P2 Pb3 -","- O8 P2 Pb3 -","- O32 P8 Pb12 -","4","0.5","","Guimaraes, D.M.C.","Ferroelastic transformations in lead orthophosphate and its structure as a function of temperature","Acta Crystallographica A (24,1968-38,1982)","1979","35","","108","114","","","","","","","","","","","","","","","","","","","","","","has coordinates","161833","2020-10-21","18:00:00",""
"2310820","3.345","","3.445","","6.08","","90","","109.9","","90","","65.879","","","","","","","","","","","","","3","P 1 21/m 1","-P 2yb","11","","Na (O H)","","- H Na O -","- H Na O -","- H2 Na2 O2 -","2","0.5","","Bleif, H.J.; Dachs, H.","Crystalline modifications and structural phase transitions of Na O H and Na O D","Acta Crystallographica A (24,1968-38,1982)","1982","38","","470","476","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2310821","5.1","","5.1","","5.1","","90","","90","","90","","132.651","","","","","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","Na (O D)","","- D Na O -","- Na O -","- Na4 O4 -","4","0.0208333","","Bleif, H.J.; Dachs, H.","Crystalline modifications and structural phase transitions of Na O H and Na O D","Acta Crystallographica A (24,1968-38,1982)","1982","38","","470","476","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2310824","11.707","","11.707","","8.278","","90","","90","","90","","1134.53","","","","","","","","","","","","","2","I 41/a m d :2","-I 4bd 2","141","","V51.61 O64","","- O64 V51.61 -","- O64 V51.6 -","- O64 V51.6 -","1","0.03125","","Morinaga, M.; Cohen, J.B.","The defect structure of V Ox. The ordered phase, V O1.3","Acta Crystallographica A (24,1968-38,1982)","1979","35","","745","756","","","","","","","","","","","","","","","","","","","","","","has coordinates","162919","2020-10-21","18:00:00",""
"2310957","4.358","","4.358","","4.358","","90","","90","","90","","82.768","","","","","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","Ta N","","- N Ta -","- N Ta -","- N4 Ta4 -","4","0.0208333","","Popova, S.V.","The crystal structures of new superconducting meterials obtained by high pressure treatment","Acta Crystallographica A (24,1968-38,1982)","1975","31","","S99","S99","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2310995","4.04","","4.04","","6.71","","90","","90","","120","","94.845","","","","","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","","","","- Ni Se -","- Ni Se -","- Ni2 Se2 -","2","0.0833333","","Srivastava, M.M.; Srivastava, O.N.","Studies of structure, electrical resistivity, and modulated structures in Fe Se and Ni Se alloys","Acta Crystallographica A (24,1968-38,1982)","1975","31","","S82","S82","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2311012","7.565","","5.625","","7.814","","90","","113.2","","90","","305.622","","","","","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","Pb2 O3","","- O3 Pb2 -","- O3 Pb2 -","- O12 Pb8 -","4","1","","Bouvaist, J.; Weigel, D.","Sesquioxyde de plomb, Pb2 O3. I. Determination de la structure","Acta Crystallographica A (24,1968-38,1982)","1970","26","","501","510","","","","","","","","","","","","","","","","","","","","","","has coordinates","168921","2020-10-21","18:00:00",""
"2311042","5.62","","5.62","","5.62","","90","","90","","90","","177.504","","","","","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","Sodium chloride","","- Cl Na -","- Cl Na -","- Cl4 Na4 -","4","0.0208333","","Juhás, Pavol; Farrow, Christopher L.; Yang, Xiaohao; Knox, Kevin R.; Billinge, Simon J. L.","Complex modeling: a strategy and software program for combining multiple information sources to solve ill posed structure and nanostructure inverse problems","Acta Crystallographica Section A","2015","71","6","562","568","10.1107/S2053273315014473","","","","","","0.022","","","","","","","","","","","","","","","has coordinates","169984","2020-10-21","18:00:00",""
"2311057","12.49","","12.49","","12.49","","90","","90","","90","","1948.44","","","","","","","","","","","","","5","I a -3 d","-I 4bd 2c 3","230","","Ca3 Fe2 Si1.15 O4.6 (O H)7.4","","- Ca3 Fe2 H7.4 O12 Si1.15 -","- Ca3 Fe2 H7.4004 O12 Si1.14 -","- Ca24 Fe16 H59.2032 O96 Si9.12 -","8","0.0833333","","Cohen-Addad, C.","Etude du compose Ca3 Fe2 (Si O4)1.15 (O H)7.4 par absorption infrarouge et diffraction des rayons X et des neutrons","Acta Crystallographica A (24,1968-38,1982)","1971","27","","68","70","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2311059","7.8567","","7.767","","7.8478","","90","","90.856","","90","","478.843","","","","","","","","","","","","","4","P 1 m 1","P -2y","6","","(Na0.98 K0.02) (Nb O3)","","- K0.02 Na0.98 Nb O3 -","- K0.02 Na0.98 Nb O3 -","- K0.16 Na7.84 Nb8 O24 -","8","4","","Ahtee, M.; Hewat, A.W.","The structures of Na0.98 K0.02 Nb O3 and Na0.9 K0.1 Nb O3 (phase Q) at room temperature by neutron powder diffraction","Acta Crystallographica A (24,1968-38,1982)","1975","31","","846","850","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2311060","7.8782","","7.792","","7.8632","","90","","90.479","","90","","482.681","","","","","","","","","","","","","4","P 1 m 1","P -2y","6","","Na.90 K.10 Nb O3","","- K0.1 Na0.9 Nb O3 -","- K0.1 Na0.9 Nb O3 -","- K0.8 Na7.2 Nb8 O24 -","8","4","","Ahtee, M.; Hewat, A.W.","The Structures of Na.98 K.02 Nb O3 and Na.90 K.10 Nb O3 (Phase Q) at Room Temperature by Neutron Powder Diffraction","Acta Crystallographica A (24,1968-38,1982)","1975","31","","846","850","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2311061","11.0616","","7.7264","","15.558","","90","","90","","90","","1329.69","","","","","","","","","","","","","6","P c a 21","P 2c -2ac","29","","Zn (S C (N H2)2)3 (S O4)","","- C3 H12 N6 O4 S4 Zn -","- C3 H12 N6 O4 S4 Zn -","- C12 H48 N24 O16 S16 Zn4 -","4","1","","Cole, J. M.; McIntyre, G. J.; Lehmann, M. S.; Myles, D. A. A.; Wilkinson, C.; Howard, J. A. K.","Rapid neutron-diffraction data collection for hydrogen-bonding studies: application of the Laue diffractometer (LADI) to the case study zinc tris(thiourea) sulfate","Acta Crystallographica Section A","2001","57","4","429","434","10.1107/S010876730100349X","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2311066","19.969","","19.969","","3.4589","","90","","90","","120","","1194.49","","","","","","","","","","","","","2","P -6 2 m","P -6 -2","189","","Ti2 P","","- P Ti2 -","- P Ti2 -","- P27 Ti54 -","27","2.25","","Gemmi, M.; Zou, X.-D.; Migliori, A.; Hovmöller, S.; Vennstrom, M.; Andersson, Y.","Structure of Ti~2~P solved by three-dimensional electron diffraction data collected with the precession technique and high-resolution electron microscopy","Acta Crystallographica Section A","2003","59","2","117","126","10.1107/S0108767302022559","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2311071","18.227","","8.819","","5.179","","90","","90","","90","","832.493","","","","","","","","","","","","","3","P b c a","-P 2ac 2ab","61","","Mg (Si O3)","","- Mg O3 Si -","- Mg O3 Si -","- Mg16 O48 Si16 -","16","2","","Sasaki, S.; Fujino, K.; Takeuchi, Y.; Sadanaga, R.","On the estimation of atomic charges by the X-ray method for some oxides and silicates","Acta Crystallographica A (24,1968-38,1982)","1980","36","","904","915","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2311081","7.578","0.012","11.176","0.002","13.991","0.013","90","","93.08","0.06","90","","1183","2","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C15 H12 N2 O -","- C15 H12 N2 O -","- C60 H48 N8 O4 -","4","1","","van Genderen, E.; Clabbers, M. T. B.; Das, P. P.; Stewart, A.; Nederlof, I.; Barentsen, K. C.; Portillo, Q.; Pannu, N. S.; Nicolopoulos, S.; Gruene, T.; Abrahams, J. P.","<i>Ab initio</i> structure determination of nanocrystals of organic pharmaceutical compounds by electron diffraction at room temperature using a Timepix quantum area direct electron detector","Acta Crystallographica Section A","2016","72","2","236","242","10.1107/S2053273315022500","","","0.02508","electron","","0.2803","0.2545","","","0.5435","0.5564","","","","","","2.113","","","","has coordinates,has Fobs","195238","2020-10-21","18:00:00",""
"2311082","7.303","0.011","11.693","0.002","7.33","0.03","90","","113.68","0.14","90","","573","3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C6 H5 N O2 -","- C6 H5 N O2 -","- C24 H20 N4 O8 -","4","1","","van Genderen, E.; Clabbers, M. T. B.; Das, P. P.; Stewart, A.; Nederlof, I.; Barentsen, K. C.; Portillo, Q.; Pannu, N. S.; Nicolopoulos, S.; Gruene, T.; Abrahams, J. P.","<i>Ab initio</i> structure determination of nanocrystals of organic pharmaceutical compounds by electron diffraction at room temperature using a Timepix quantum area direct electron detector","Acta Crystallographica Section A","2016","72","2","236","242","10.1107/S2053273315022500","","","0.02508","electron","","0.3459","0.3026","","","0.6088","0.6385","","","","","","2.27","","","","has coordinates,has Fobs","195238","2020-10-21","18:00:00",""
"2311083","7.576","0.012","11.188","0.002","13.967","0.013","90","","87.03","0.06","90","","1182","2","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C15 H12 N2 O -","- C15 H12 N2 O -","- C60 H48 N8 O4 -","4","1","","van Genderen, E.; Clabbers, M. T. B.; Das, P. P.; Stewart, A.; Nederlof, I.; Barentsen, K. C.; Portillo, Q.; Pannu, N. S.; Nicolopoulos, S.; Gruene, T.; Abrahams, J. P.","<i>Ab initio</i> structure determination of nanocrystals of organic pharmaceutical compounds by electron diffraction at room temperature using a Timepix quantum area direct electron detector","Acta Crystallographica Section A","2016","72","2","236","242","10.1107/S2053273315022500","","","0.02508","electron","","0.4316","0.4054","","","0.698","0.7106","","","","","","2.507","","","","has coordinates,has Fobs","195238","2020-10-21","18:00:00",""
"2311084","7.41","0.03","11.692","0.002","7.377","0.011","90","","114.45","0.14","90","","582","3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C6 H5 N O2 -","- C6 H5 N O2 -","- C24 H20 N4 O8 -","4","1","","van Genderen, E.; Clabbers, M. T. B.; Das, P. P.; Stewart, A.; Nederlof, I.; Barentsen, K. C.; Portillo, Q.; Pannu, N. S.; Nicolopoulos, S.; Gruene, T.; Abrahams, J. P.","<i>Ab initio</i> structure determination of nanocrystals of organic pharmaceutical compounds by electron diffraction at room temperature using a Timepix quantum area direct electron detector","Acta Crystallographica Section A","2016","72","2","236","242","10.1107/S2053273315022500","","","0.02508","electron","","0.4019","0.3371","","","0.6328","0.6754","","","","","","2.216","","","","has coordinates,has Fobs","195238","2020-10-21","18:00:00",""
"2311085","7.68","","11.44","","13.92","","90","","91.22","","90","","1222.72","","293","2","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C15 H12 N2 O -","- C15 H12 N2 O -","- C60 H48 N8 O4 -","4","1","TD5026","van Genderen, E.; Clabbers, M. T. B.; Das, P. P.; Stewart, A.; Nederlof, I.; Barentsen, K. C.; Portillo, Q.; Pannu, N. S.; Nicolopoulos, S.; Gruene, T.; Abrahams, J. P.","<i>Ab initio</i> structure determination of nanocrystals of organic pharmaceutical compounds by electron diffraction at room temperature using a Timepix quantum area direct electron detector","Acta Crystallographica Section A","2016","72","2","236","242","10.1107/S2053273315022500","","","0.02508","electron","","0.389","0.389","","","0.369","0.369","","","1.366","","","","","","","has coordinates,has Fobs","181466","2020-10-21","18:00:00",""
"2311086","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","293","2","293","2","","","","","","","","4","P -4 21 m","P -4 2ab","113","","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Hoser, Anna A.; Madsen, Anders Ø.","Dynamic quantum crystallography: lattice-dynamical models refined against diffraction data. I. Theory","Acta Crystallographica Section A","2016","72","2","206","214","10.1107/S2053273315024699","","","0.5996","","","0.0512","0.0406","","","0.158","0.1581","","","","","","1.267","","","","has coordinates","219800","2020-10-21","18:00:00",""
"2311087","5.928","","12.26","","5.794","","90","","90","","90","","421.092","","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Hoser, Anna A.; Madsen, Anders Ø.","Dynamic quantum crystallography: lattice-dynamical models refined against diffraction data. II. Applications to <small>L</small>-alanine, naphthalene and xylitol","Acta Crystallographica Section A","2017","73","2","102","114","10.1107/S2053273316018994","","","0.711","MoKα","","0.0312","0.0288","","","0.0874","0.0897","","","","","","0.742","","","","has coordinates","195195","2020-10-21","18:00:00",""
"2311088","7.8248","0.0002","5.9349","0.0001","8.0997","0.0002","90","","114.441","0.002","90","","342.438","0.015","293","2","293","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C10 H8 -","- C10 H8 -","- C20 H16 -","2","0.5","","Hoser, Anna A.; Madsen, Anders Ø.","Dynamic quantum crystallography: lattice-dynamical models refined against diffraction data. II. Applications to <small>L</small>-alanine, naphthalene and xylitol","Acta Crystallographica Section A","2017","73","2","102","114","10.1107/S2053273316018994","","","0.71073","MoKα","","0.0517","0.0318","","","0.0844","0.0852","","","","","","0.25","","","","has coordinates","219800","2020-10-21","18:00:00",""
"2311089","8.262","","8.9","","8.923","","90","","90","","90","","656.124","","122","2","122","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Hoser, Anna A.; Madsen, Anders Ø.","Dynamic quantum crystallography: lattice-dynamical models refined against diffraction data. II. Applications to <small>L</small>-alanine, naphthalene and xylitol","Acta Crystallographica Section A","2017","73","2","102","114","10.1107/S2053273316018994","","","0.71073","MoKα","","0.0387","0.0325","","","0.0703","0.0712","","","","","","1.642","","","","has coordinates","195195","2020-10-21","18:00:00",""
"2311090","7.808","0.006","5.943","0.002","8.097","0.005","90","","114.4","0.05","90","","342.2","0.4","80","2","80","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C10 H8 -","- C10 H8 -","- C20 H16 -","2","0.5","","Hoser, Anna A.; Madsen, Anders Ø.","Dynamic quantum crystallography: lattice-dynamical models refined against diffraction data. II. Applications to <small>L</small>-alanine, naphthalene and xylitol","Acta Crystallographica Section A","2017","73","2","102","114","10.1107/S2053273316018994","","","0.8397","","","0.0461","0.0416","","","0.1155","0.1227","","","","","","1.056","","","","has coordinates","195195","2020-10-21","18:00:00",""
"2311094","7.52","0.0001","9.3837","0.0001","30.712","0.0005","90","","90","","90","","2167.21","0.05","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","(E)-5-Phenyl-pent-1-enyl-boronic acid","","- C11 H15 B O2 -","- C11 H15 B O2 -","- C88 H120 B8 O16 -","8","1","","Fournier, Bertrand; Guillot, Beno\?ît; Lecomte, Claude; Escudero-Adán, Eduardo C.; Jelsch, Christian","A method to estimate statistical errors of properties derived from charge-density modelling","Acta Crystallographica Section A","2018","74","3","170","183","10.1107/S2053273318004308","","","0.71073","MoKα","","0.0351","0.0257","","","0.0375","0.0393","","","","","","0.952","","","","has coordinates,has Fobs","207651","2020-10-21","18:00:00",""
"2311095","8.952","0.0013","6.1946","0.0005","3.4927","0.0005","90","","112.19","0.01","90","","179.34","0.04","100","","100","0.1","","","","","","","","4","P 1 21/a 1","-P 2yab","14","diformohydrazide","diformohydrazide","","- C2 H4 N2 O2 -","- C2 H4 N2 O2 -","- C4 H8 N4 O4 -","2","0.5","KX5062","Tanaka, Kiyoaki","X-ray molecular orbital analysis. I. Quantum mechanical and crystallographic framework","Acta Crystallographica Section A","2018","74","4","345","356","10.1107/S2053273318005478","","","0.71073","MoKα","","","0.0129","","","0.0114","","","","","","","0.8288","","","","has coordinates","208875","2020-10-21","18:00:00",""
"2311096","8.015","0.0016","10.015","0.002","17.703","0.004","90","","90","","90","","1421","0.5","77","","77","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C16 H18 O5 -","- C16 H18 O5 -","- C64 H72 O20 -","4","1","TD5055","Clabbers, Max T. B.; Gruene, Tim; van Genderen, Eric; Abrahams, Jan Pieter","Reducing dynamical electron scattering reveals hydrogen atoms","Acta Crystallographica Section A","2019","75","1","82","93","10.1107/S2053273318013918","","","0.02508","Electrondiffraction","","0.1681","0.1495","","","0.3531","0.369","","","","","","1.1","","","","has coordinates,has Fobs","213453","2020-10-21","18:00:00",""
"2311097","10.996","0.002","12.452","0.002","13.218","0.003","90","","90","","90","","1809.8","0.6","77","","77","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C18 H16 N2 O6 S2 -","- C18 H16 N2 O6 S2 -","- C72 H64 N8 O24 S8 -","4","1","","Clabbers, Max T. B.; Gruene, Tim; van Genderen, Eric; Abrahams, Jan Pieter","Reducing dynamical electron scattering reveals hydrogen atoms","Acta Crystallographica Section A","2019","75","1","82","93","10.1107/S2053273318013918","","","0.02508","Electrondiffraction","","0.1721","0.1543","","","0.376","0.3896","","","","","","1.109","","","","has coordinates,has Fobs","218928","2020-10-21","18:00:00",""
"2311098","16.8015","0.0005","6.5945","0.0002","22.4243","0.0006","90","","90","","90","","2484.56","0.12","100","2","100","2","","","","","","","","5","P n a 21","P 2c -2n","33","tri-(o-Chloroanilinium Nitrate","tri-(o-Chloroanilinium Nitrate","","- C6 H7 Cl N2 O3 -","- C6 H7 Cl N2 O3 -","- C72 H84 Cl12 N24 O36 -","12","3","","Athmani, Hamza; Kijatkin, Christian; Benali-Cherif, Rim; Pillet, Sébastien; Schaniel, Dominik; Imlau, Mirco; Benali-Cherif, Nourredine; Bendeif, El-Eulmi","Nonlinear optical organic‒inorganic crystals: synthesis, structural analysis and verification of harmonic generation in tri-(<i>o</i>-chloroanilinium nitrate)","Acta Crystallographica Section A","2019","75","1","107","114","10.1107/S2053273318014122","","","0.71073","MoKα","","0.0771","0.0474","","","0.0876","0.099","","","","","","1.065","","","","has coordinates,has Fobs","218075","2020-10-21","18:00:00",""
"2311099","24.94919","0.00016","24.94919","0.00016","24.94919","0.00016","90","","90","","90","","15529.9","0.17","200","","200","","","","","","","","","5","F d -3 m :2","-F 4vw 2vw 3","227","","Na Zeolite Y * CO2","","- C33.94 Al0 Na58.75 O481.8 Si192 -","- C33.936 Na58.704 O481.856 Si192 -","- C33.936 Na58.704 O481.856 Si192 -","1","0.00520833","SC5122","Conterosito, Eleonora; Palin, Luca; Caliandro, Rocco; van Beek, Wouter; Chernyshov, Dmitry; Milanesio, Marco","CO2 adsorption in Y zeolite: a structural and dynamic view by a novel principal-component-analysis-assisted in situ single-crystal X-ray diffraction experiment","Acta Crystallographica Section A Foundations and Advances","2019","75","2","","","10.1107/S2053273318017618","","x-ray","0.70158","synchrotron","","0.0861","0.072","","","0.2438","0.2651","","","","","","1.101","","","","has coordinates,has disorder","213529","2020-10-21","18:00:00",""
"2311100","24.86059","0.00015","24.86059","0.00015","24.86059","0.00015","90","","90","","90","","15365.1","0.16","300","","300","","","","","","","","","5","F d -3 m :2","-F 4vw 2vw 3","227","","Na Zeolite Y * CO2","","- C0.34 Al0 Na0.36 O2.57 Si -","- C0.336 Na0.360083 O2.57367 Si -","- C64.512 Na69.136 O494.144 Si192 -","192","1","SC5122","Conterosito, Eleonora; Palin, Luca; Caliandro, Rocco; van Beek, Wouter; Chernyshov, Dmitry; Milanesio, Marco","CO2 adsorption in Y zeolite: a structural and dynamic view by a novel principal-component-analysis-assisted in situ single-crystal X-ray diffraction experiment","Acta Crystallographica Section A Foundations and Advances","2019","75","2","","","10.1107/S2053273318017618","","x-ray","0.70158","synchrotron","","0.0813","0.0642","","","0.2054","0.2272","","","","","","1.146","","","","has coordinates,has disorder","213529","2020-10-21","18:00:00",""
"2311101","5.9534","0.0005","12.2772","0.001","5.7882","0.0005","90","","90","","90","","423.07","0.06","123","2","123","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","AE5068","Sovago, Ioana; Hoser, Anna A.; Madsen, Anders Ø.","A combined model of electron density and lattice dynamics refined against elastic diffraction data. Thermodynamic properties of crystalline <small>L</small>-alanine","Acta Crystallographica Section A","2020","76","1","32","44","10.1107/S205327331901355X","","x-ray","0.71073","MoKα","","0.0253","0.0233","","","0.0622","0.0633","","","","","","1.144","","","","has coordinates,has Fobs","247887","2020-10-21","18:00:00",""
"2311102","5.9534","0.0005","12.2772","0.001","5.7882","0.0005","90","","90","","90","","423.07","0.06","123","2","123","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","AE5068","Sovago, Ioana; Hoser, Anna A.; Madsen, Anders Ø.","A combined model of electron density and lattice dynamics refined against elastic diffraction data. Thermodynamic properties of crystalline <small>L</small>-alanine","Acta Crystallographica Section A","2020","76","1","32","44","10.1107/S205327331901355X","","x-ray","0.71073","MoKα","","0.0326","0.0305","","","0.082","0.082","","","","","","2.291","","","","has coordinates,has Fobs","247887","2020-10-21","18:00:00",""
"2311103","5.9534","0.0005","12.2772","0.001","5.7882","0.0005","90","","90","","90","","423.07","0.06","123","2","123","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","AE5068","Sovago, Ioana; Hoser, Anna A.; Madsen, Anders Ø.","A combined model of electron density and lattice dynamics refined against elastic diffraction data. Thermodynamic properties of crystalline <small>L</small>-alanine","Acta Crystallographica Section A","2020","76","1","32","44","10.1107/S205327331901355X","","x-ray","0.71073","MoKα","","0.0311","0.0291","","","0.0786","0.0795","","","","","","1.435","","","","has coordinates,has Fobs","247887","2020-10-21","18:00:00",""
"2311104","5.9534","0.0005","12.2772","0.001","5.7882","0.0005","90","","90","","90","","423.07","0.06","123","2","123","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","AE5068","Sovago, Ioana; Hoser, Anna A.; Madsen, Anders Ø.","A combined model of electron density and lattice dynamics refined against elastic diffraction data. Thermodynamic properties of crystalline <small>L</small>-alanine","Acta Crystallographica Section A","2020","76","1","32","44","10.1107/S205327331901355X","","x-ray","0.71073","MoKα","","0.018","0.018","","","","0.038","","","","","","1.146","","","","has coordinates,has Fobs","247887","2020-10-21","18:00:00",""
"2311105","5.9534","0.0005","12.2772","0.001","5.7882","0.0005","90","","90","","90","","423.07","0.06","123","2","123","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","AE5068","Sovago, Ioana; Hoser, Anna A.; Madsen, Anders Ø.","A combined model of electron density and lattice dynamics refined against elastic diffraction data. Thermodynamic properties of crystalline <small>L</small>-alanine","Acta Crystallographica Section A","2020","76","1","32","44","10.1107/S205327331901355X","","x-ray","0.71073","MoKα","","0.021","0.021","","","","0.048","","","","","","1.442","","","","has coordinates,has Fobs","247887","2020-10-21","18:00:00",""
"2311106","5.9534","0.0005","12.2772","0.001","5.7882","0.0005","90","","90","","90","","423.07","0.06","123","2","123","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","AE5068","Sovago, Ioana; Hoser, Anna A.; Madsen, Anders Ø.","A combined model of electron density and lattice dynamics refined against elastic diffraction data. Thermodynamic properties of crystalline <small>L</small>-alanine","Acta Crystallographica Section A","2020","76","1","32","44","10.1107/S205327331901355X","","x-ray","0.71073","MoKα","","0.022","0.022","","","","0.049","","","","","","1.476","","","","has coordinates,has Fobs","247887","2020-10-21","18:00:00",""
"2312005","26.7972","0.0003","7.1617","0.0001","14.194","0.0002","90","","90","","90","","2724.02","0.06","100","1","100","1","","","","","","","","2","C m c e","-C 2ac 2","64","Rubrene","5,6,11,12-tetraphenyltetracene","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","0.25","PC5039","Jørgensen, Mads R. V.; Hathwar, Venkatesha R.; Sist, Mattia; Wang, Xiaoping; Hoffmann, Christina M.; Briseno, Alejandro L.; Overgaard, Jacob; Iversen, Bo B.","Accurate atomic displacement parameters from time-of-flight neutron-diffraction data at TOPAZ","Acta Crystallographica Section A Foundations and Advances","2014","70","6","679","","10.1107/S2053273314015599","","neutron","","neutron","","","0.046","","","","0.055","","","1.57","","","1.57","","","","has coordinates","246242","2020-10-21","18:00:00",""
"2312006","26.8106","0.0003","7.1602","0.0001","14.2029","0.0001","90","","90","","90","","2726.52","0.05","100","2","100","2","","","","","","","","2","C m c e","-C 2ac 2","64","Rubrene","5,6,11,12-tetraphenyltetracene","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","0.25","PC5039","Jørgensen, Mads R. V.; Hathwar, Venkatesha R.; Sist, Mattia; Wang, Xiaoping; Hoffmann, Christina M.; Briseno, Alejandro L.; Overgaard, Jacob; Iversen, Bo B.","Accurate atomic displacement parameters from time-of-flight neutron-diffraction data at TOPAZ","Acta Crystallographica Section A Foundations and Advances","2014","70","6","679","","10.1107/S2053273314015599","","","0.7107","MoKα","","0.041","0.022","","","","0.055","","","","","","1.492","","","","has coordinates","246242","2020-10-21","18:00:00",""
"2312007","26.8106","0.0003","7.1602","0.0001","14.2029","0.0001","90","","90","","90","","2726.52","0.05","100","2","100","2","","","","","","","","2","C m c e","-C 2ac 2","64","Rubrene","","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","0.25","PC5039","Jørgensen, Mads R. V.; Hathwar, Venkatesha R.; Sist, Mattia; Wang, Xiaoping; Hoffmann, Christina M.; Briseno, Alejandro L.; Overgaard, Jacob; Iversen, Bo B.","Accurate atomic displacement parameters from time-of-flight neutron-diffraction data at TOPAZ","Acta Crystallographica Section A Foundations and Advances","2014","70","6","679","","10.1107/S2053273314015599","","","0.7107","MoKα","","0.041","0.022","","","","0.055","","","","","","1.492","","","","has coordinates","246242","2020-10-21","18:00:00",""
"2312008","26.8106","0.0003","7.1602","0.0001","14.2029","0.0001","90","","90","","90","","2726.52","0.05","100","2","100","2","","","","","","","","2","C m c e","-C 2ac 2","64","Rubrene","5,6,11,12-tetraphenyltetracene","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","0.25","PC5039","Jørgensen, Mads R. V.; Hathwar, Venkatesha R.; Sist, Mattia; Wang, Xiaoping; Hoffmann, Christina M.; Briseno, Alejandro L.; Overgaard, Jacob; Iversen, Bo B.","Accurate atomic displacement parameters from time-of-flight neutron-diffraction data at TOPAZ","Acta Crystallographica Section A Foundations and Advances","2014","70","6","679","","10.1107/S2053273314015599","","","0.7107","MoKα","","0.066","0.047","","","","0.135","0.096","","","","","3.552","","","","has coordinates","246242","2020-10-21","18:00:00",""
"2312009","26.8106","0.0003","7.1602","0.0001","14.2029","0.0001","90","","90","","90","","2726.52","0.05","100","2","100","2","","","","","","","","2","C m c e","-C 2ac 2","64","Rubrene","5,6,11,12-tetraphenyltetracene","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","0.25","PC5039","Jørgensen, Mads R. V.; Hathwar, Venkatesha R.; Sist, Mattia; Wang, Xiaoping; Hoffmann, Christina M.; Briseno, Alejandro L.; Overgaard, Jacob; Iversen, Bo B.","Accurate atomic displacement parameters from time-of-flight neutron-diffraction data at TOPAZ","Acta Crystallographica Section A Foundations and Advances","2014","70","6","679","","10.1107/S2053273314015599","","","0.7107","MoKα","","0.062","0.033","","","","0.068","0.045","","","","","1.31","","","","has coordinates","246242","2020-10-21","18:00:00",""
"2312010","26.8106","0.0003","7.1602","0.0001","14.2029","0.0001","90","","90","","90","","2726.52","0.05","100","1","100","2","","","","","","","","2","C m c e (a-1/4,b-1/4,c)","-C 2ac 2 (x+1/4,y+1/4,z)","64","Rubrene","5,6,11,12-tetraphenyltetracene","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","","PC5039","Jørgensen, Mads R. V.; Hathwar, Venkatesha R.; Sist, Mattia; Wang, Xiaoping; Hoffmann, Christina M.; Briseno, Alejandro L.; Overgaard, Jacob; Iversen, Bo B.","Accurate atomic displacement parameters from time-of-flight neutron-diffraction data at TOPAZ","Acta Crystallographica Section A Foundations and Advances","2014","70","6","679","","10.1107/S2053273314015599","","","0.7107","MoKα","","0.0257","","","","","0.0333","","","","","","2.961","","","","has coordinates","246242","2020-10-21","18:00:00",""
"2312011","33.5759","0.0001","7.6607","0.0001","25.1114","0.0002","90","","114.698","0.0004","90","","5868.16","0.09","100","1","100","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","Betaine, Imidazole and Picric acid","cocrystal between picric acid, imidazole and betaine","","- C23 H25 N11 O16 -","- C23 H25 N11 O16 -","- C184 H200 N88 O128 -","8","1","PC5039","Jørgensen, Mads R. V.; Hathwar, Venkatesha R.; Sist, Mattia; Wang, Xiaoping; Hoffmann, Christina M.; Briseno, Alejandro L.; Overgaard, Jacob; Iversen, Bo B.","Accurate atomic displacement parameters from time-of-flight neutron-diffraction data at TOPAZ","Acta Crystallographica Section A Foundations and Advances","2014","70","6","679","","10.1107/S2053273314015599","","neutron","","neutron","","","0.051","","","","0.04","","","1.57","","","1.57","","","","has coordinates","246242","2020-10-21","18:00:00",""
"2312012","33.5939","0.0005","7.6658","0.00008","25.1324","0.0003","90","","114.716","0.0017","90","","5879.28","0.15","99.98","0.19","99.98","0.19","","","","","","","","4","C 1 2/c 1","-C 2yc","15","Betaine, Imidazole and Picric acid","cocrystal between picric acid, imidazole and betaine","","- C23 H25 N11 O16 -","- C23 H25 N11 O16 -","- C184 H200 N88 O128 -","8","1","PC5039","Jørgensen, Mads R. V.; Hathwar, Venkatesha R.; Sist, Mattia; Wang, Xiaoping; Hoffmann, Christina M.; Briseno, Alejandro L.; Overgaard, Jacob; Iversen, Bo B.","Accurate atomic displacement parameters from time-of-flight neutron-diffraction data at TOPAZ","Acta Crystallographica Section A Foundations and Advances","2014","70","6","679","","10.1107/S2053273314015599","","","0.7107","MoKα","","0.066","0.03","","","","0.072","0.03","","","","","0.874","","","","has coordinates","246242","2020-10-21","18:00:00",""
"2312014","33.5939","0.0005","7.6658","0.00008","25.1324","0.0003","90","","114.716","0.0017","90","","5879.28","0.15","99.98","0.19","99.98","0.19","","","","","","","","4","C 1 2/c 1","-C 2yc","15","Betaine, Imidazole and Picric acid","cocrystal between picric acid, imidazole and betaine","","- C23 H25 N11 O16 -","- C23 H25 N11 O16 -","- C184 H200 N88 O128 -","8","1","PC5039","Jørgensen, Mads R. V.; Hathwar, Venkatesha R.; Sist, Mattia; Wang, Xiaoping; Hoffmann, Christina M.; Briseno, Alejandro L.; Overgaard, Jacob; Iversen, Bo B.","Accurate atomic displacement parameters from time-of-flight neutron-diffraction data at TOPAZ","Acta Crystallographica Section A Foundations and Advances","2014","70","6","679","","10.1107/S2053273314015599","","","0.7107","MoKα","","0.085","0.051","","","","0.127","0.073","","","","","1.512","","","","has coordinates","246242","2020-10-21","18:00:00",""
"2312015","33.5939","0.0005","7.6658","0.00008","25.1324","0.0003","90","","114.716","0.0017","90","","5879.28","0.15","99.98","0.19","99.98","0.19","","","","","","","","4","C 1 2/c 1","-C 2yc","15","Betaine, Imidazole and Picric acid","cocrystal between picric acid, imidazole and betaine","","- C23 H25 N11 O16 -","- C23 H25 N11 O16 -","- C184 H200 N88 O128 -","8","1","PC5039","Jørgensen, Mads R. V.; Hathwar, Venkatesha R.; Sist, Mattia; Wang, Xiaoping; Hoffmann, Christina M.; Briseno, Alejandro L.; Overgaard, Jacob; Iversen, Bo B.","Accurate atomic displacement parameters from time-of-flight neutron-diffraction data at TOPAZ","Acta Crystallographica Section A Foundations and Advances","2014","70","6","679","","10.1107/S2053273314015599","","","0.7107","MoKα","","0.082","0.056","","","","0.166","0.072","","","","","0.8","","","","has coordinates","246242","2020-10-21","18:00:00",""
"2312030","19.46","","5.243","","5.239","","90","","90","","90","","534.529","","","","302","","","","","","","","","3","C m c 21","C 2c -2","36","","","","- Ca3 Mn2 O7 -","- Ca3.044 Mn2.038 O6.486 -","- Ca12.176 Mn8.152 O25.944 -","4","0.5","","Beanland, R.; Smith, K.; Vaněk, P.; Zhang, H.; Hubert, A.; Evans, K.; Römer, R. A.; Kamba, S.","A new electron diffraction approach for structure refinement applied to Ca~3~Mn~2~O~7~","Acta Crystallographica Section A","2021","77","3","196","207","10.1107/S2053273321001546","","","","","","","","","","","","","","","","","","","","","has coordinates","278859","2022-10-28","14:48:56",""
"2312031","19.435","","5.258","","5.247","","90","","90","","90","","536.187","","","","373","","","","","","","","","3","C m c 21","C 2c -2","36","","","","- Ca3 Mn2 O7 -","- Ca3 Mn2 O7 -","- Ca12 Mn8 O28 -","4","0.5","","Beanland, R.; Smith, K.; Vaněk, P.; Zhang, H.; Hubert, A.; Evans, K.; Römer, R. A.; Kamba, S.","A new electron diffraction approach for structure refinement applied to Ca~3~Mn~2~O~7~","Acta Crystallographica Section A","2021","77","3","196","207","10.1107/S2053273321001546","","","","","","","","","","","","","","","","","","","","","has coordinates","278859","2022-10-28","14:48:56",""
"2312032","19.425","","5.278","","5.259","","90","","90","","90","","539.18","","","","473","","","","","","","","","3","C m c 21","C 2c -2","36","","","","- Ca3 Mn2 O7 -","- Ca3 Mn2 O7 -","- Ca12 Mn8 O28 -","4","0.5","","Beanland, R.; Smith, K.; Vaněk, P.; Zhang, H.; Hubert, A.; Evans, K.; Römer, R. A.; Kamba, S.","A new electron diffraction approach for structure refinement applied to Ca~3~Mn~2~O~7~","Acta Crystallographica Section A","2021","77","3","196","207","10.1107/S2053273321001546","","","","","","","","","","","","","","","","","","","","","has coordinates","278859","2022-10-28","14:48:56",""
"2312033","19.44","","5.3","","5.275","","90","","90","","90","","543.494","","","","573","","","","","","","","","3","C m c 21","C 2c -2","36","","","","- Ca3 Mn2 O7 -","- Ca3 Mn2 O7 -","- Ca12 Mn8 O28 -","4","0.5","","Beanland, R.; Smith, K.; Vaněk, P.; Zhang, H.; Hubert, A.; Evans, K.; Römer, R. A.; Kamba, S.","A new electron diffraction approach for structure refinement applied to Ca~3~Mn~2~O~7~","Acta Crystallographica Section A","2021","77","3","196","207","10.1107/S2053273321001546","","","","","","","","","","","","","","","","","","","","","has coordinates","278859","2022-10-28","14:48:56",""
"2312034","19.455","","5.325","","5.29","","90","","90","","90","","548.033","","","","673","","","","","","","","","3","C m c 21","C 2c -2","36","","","","- Ca3 Mn2 O7 -","- Ca3 Mn2 O7 -","- Ca12 Mn8 O28 -","4","0.5","","Beanland, R.; Smith, K.; Vaněk, P.; Zhang, H.; Hubert, A.; Evans, K.; Römer, R. A.; Kamba, S.","A new electron diffraction approach for structure refinement applied to Ca~3~Mn~2~O~7~","Acta Crystallographica Section A","2021","77","3","196","207","10.1107/S2053273321001546","","","","","","","","","","","","","","","","","","","","","has coordinates","278859","2022-10-28","14:48:56",""
"2312286","12.368","0.004","8.021","0.003","13.536","0.005","90","","112.24","0.03","90","","1242.9","0.8","95.15","","95.15","","","","","","","","","3","P 1 21 1","P 2yb","4","(S)-(+)-Ibuprofen","(S)-(+)-Ibuprofen","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","2","PL5027","Khouchen, Malak; Klar, Paul Benjamin; Chintakindi, Hrushikesh; Suresh, Ashwin; Palatinus, Lukas","Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data","Acta Crystallographica Section A Foundations and Advances","2023","79","5","427","439","10.1107/S2053273323005053","","electron","0.0251","electrons200keV","","0.2193","0.1794","","","0.3103","0.3191","","","","5.3355","5.3355","4.4134","","","","has coordinates","286386","2023-09-18","11:42:45",""
"2312287","12.368","0.004","8.021","0.003","13.536","0.005","90","","112.24","0.03","90","","1242.9","0.8","95.15","","95.15","","","","","","","","","3","P 1 21 1","P 2yb","4","(S)-(+)-Ibuprofen","(S)-(+)-Ibuprofen","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","2","PL5027","Khouchen, Malak; Klar, Paul Benjamin; Chintakindi, Hrushikesh; Suresh, Ashwin; Palatinus, Lukas","Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data","Acta Crystallographica Section A Foundations and Advances","2023","79","5","427","439","10.1107/S2053273323005053","","electron","0.0251","electrons200keV","","0.2336","0.1911","","","0.3079","0.4071","","","","5.0258","5.0258","5.4616","","","","has coordinates","286386","2023-09-18","11:42:50",""
"2312288","12.368","0.004","8.021","0.003","13.536","0.005","90","","112.24","0.03","90","","1242.9","0.8","95.15","","95.15","","","","","","","","","3","P 1 21 1","P 2yb","4","(S)-(+)-Ibuprofen","(S)-(+)-Ibuprofen","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","2","PL5027","Khouchen, Malak; Klar, Paul Benjamin; Chintakindi, Hrushikesh; Suresh, Ashwin; Palatinus, Lukas","Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data","Acta Crystallographica Section A Foundations and Advances","2023","79","5","427","439","10.1107/S2053273323005053","","electron","0.0251","electrons200keV","","0.2145","0.1882","","","0.4005","0.426","","","","2.2218","2.2218","2.0258","","","","has coordinates","286386","2023-09-18","11:42:50",""
"2312289","12.368","0.004","8.021","0.003","13.536","0.005","90","","112.24","0.03","90","","1242.9","0.8","95.15","","95.15","","","","","","","","","3","P 1 21 1","P 2yb","4","(S)-(+)-Ibuprofen","(S)-(+)-Ibuprofen","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","2","PL5027","Khouchen, Malak; Klar, Paul Benjamin; Chintakindi, Hrushikesh; Suresh, Ashwin; Palatinus, Lukas","Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data","Acta Crystallographica Section A Foundations and Advances","2023","79","5","427","439","10.1107/S2053273323005053","","electron","0.0251","electrons200keV","","0.212","0.1901","","","0.389","0.4097","","","","2.5278","2.5278","2.3603","","","","has coordinates","286386","2023-09-18","11:42:50",""
"2312290","12.368","0.004","8.021","0.003","13.536","0.005","90","","112.24","0.03","90","","1242.9","0.8","95.15","","95.15","","","","","","","","","3","P 1 21 1","P 2yb","4","(S)-(+)-Ibuprofen","(S)-(+)-Ibuprofen","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","2","PL5027","Khouchen, Malak; Klar, Paul Benjamin; Chintakindi, Hrushikesh; Suresh, Ashwin; Palatinus, Lukas","Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data","Acta Crystallographica Section A Foundations and Advances","2023","79","5","427","439","10.1107/S2053273323005053","","electron","0.0251","electrons200keV","","0.211","0.1902","","","0.3933","0.4139","","","","2.4974","2.4974","2.3539","","","","has coordinates","286386","2023-09-18","11:42:50",""
"2312291","5.7733","0.0011","5.9524","0.0012","12.2465","0.0002","90","","90","","90","","420.85","0.12","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","DL-alanine","DL-alanine","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","PL5027","Khouchen, Malak; Klar, Paul Benjamin; Chintakindi, Hrushikesh; Suresh, Ashwin; Palatinus, Lukas","Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data","Acta Crystallographica Section A Foundations and Advances","2023","79","5","427","439","10.1107/S2053273323005053","","electron","0.0251","electrons200keV","","0.1482","0.1428","","","0.3477","0.348","","","","9.1441","9.1441","8.7578","","","","has coordinates","286386","2023-09-18","11:42:50",""
"2312292","5.7733","0.0011","5.9524","0.0012","12.2465","0.0002","90","","90","","90","","420.85","0.12","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","DL-alanine","DL-alanine","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","PL5027","Khouchen, Malak; Klar, Paul Benjamin; Chintakindi, Hrushikesh; Suresh, Ashwin; Palatinus, Lukas","Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data","Acta Crystallographica Section A Foundations and Advances","2023","79","5","427","439","10.1107/S2053273323005053","","electron","0.0251","electrons200keV","","0.1571","0.1392","","","0.3359","0.3376","","","","5.9096","5.9096","5.3504","","","","has coordinates","286386","2023-09-18","11:42:50",""
"2312293","5.7733","0.0011","5.9524","0.0012","12.2465","0.0002","90","","90","","90","","420.85","0.12","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","DL-alanine","DL-alanine","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","PL5027","Khouchen, Malak; Klar, Paul Benjamin; Chintakindi, Hrushikesh; Suresh, Ashwin; Palatinus, Lukas","Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data","Acta Crystallographica Section A Foundations and Advances","2023","79","5","427","439","10.1107/S2053273323005053","","electron","0.0251","electrons200keV","","0.1531","0.1395","","","0.3365","0.3447","","","","2.2725","2.2725","2.0282","","","","has coordinates","286386","2023-09-18","11:42:50",""
"2312294","5.7733","0.0011","5.9524","0.0012","12.2465","0.0002","90","","90","","90","","420.85","0.12","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","DL-alanine","DL-alanine","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","PL5027","Khouchen, Malak; Klar, Paul Benjamin; Chintakindi, Hrushikesh; Suresh, Ashwin; Palatinus, Lukas","Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data","Acta Crystallographica Section A Foundations and Advances","2023","79","5","427","439","10.1107/S2053273323005053","","electron","0.0251","electrons200keV","","0.1473","0.1444","","","0.3517","0.3551","","","","2.6013","2.6013","2.565","","","","has coordinates","286386","2023-09-18","11:42:50",""
"2312295","5.7733","0.0011","5.9524","0.0012","12.2465","0.0002","90","","90","","90","","420.85","0.12","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","DL-alanine","DL-alanine","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","PL5027","Khouchen, Malak; Klar, Paul Benjamin; Chintakindi, Hrushikesh; Suresh, Ashwin; Palatinus, Lukas","Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data","Acta Crystallographica Section A Foundations and Advances","2023","79","5","427","439","10.1107/S2053273323005053","","electron","0.0251","electrons200keV","","0.1416","0.1306","","","0.299","0.3049","","","","2.5481","2.5481","2.3621","","","","has coordinates","286386","2023-09-18","11:42:50",""
"2312296","18.2872","0.0011","18.666","0.0014","6.6222","0.0003","90","","90","","90","","2260.5","0.2","293","","293","","","","","","","","","5","F d d 2","F 2 -2d","43","natrolite","","","- Al2 H4 Na2 O12 Si3 -","- Al2 H4 Na2 O12 Si3 -","- Al16 H32 Na16 O96 Si24 -","8","0.5","PL5027","Khouchen, Malak; Klar, Paul Benjamin; Chintakindi, Hrushikesh; Suresh, Ashwin; Palatinus, Lukas","Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data","Acta Crystallographica Section A Foundations and Advances","2023","79","5","427","439","10.1107/S2053273323005053","","electron","0.0251","electrons200keV","","0.172","0.1458","","","0.3033","0.3052","","","","7.8689","7.8689","6.2593","","","","has coordinates","286386","2023-09-18","11:42:50",""
"2312297","18.2872","0.0011","18.666","0.0014","6.6222","0.0003","90","","90","","90","","2260.5","0.2","293","","293","","","","","","","","","5","F d d 2","F 2 -2d","43","natrolite","","","- Al2 H4 Na2 O12 Si3 -","- Al2 H4 Na2 O12 Si3 -","- Al16 H32 Na16 O96 Si24 -","8","0.5","PL5027","Khouchen, Malak; Klar, Paul Benjamin; Chintakindi, Hrushikesh; Suresh, Ashwin; Palatinus, Lukas","Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data","Acta Crystallographica Section A Foundations and Advances","2023","79","5","427","439","10.1107/S2053273323005053","","electron","0.0251","electrons200keV","","0.1688","0.1337","","","0.2251","0.2642","","","","3.0687","3.0687","2.9272","","","","has coordinates","286386","2023-09-18","11:42:51",""
"2312298","18.2872","0.0011","18.666","0.0014","6.6222","0.0003","90","","90","","90","","2260.5","0.2","293","","293","","","","","","","","","5","F d d 2","F 2 -2d","43","natrolite","","","- Al2 H4 Na2 O12 Si3 -","- Al2 H4 Na2 O12 Si3 -","- Al16 H32 Na16 O96 Si24 -","8","0.5","PL5027","Khouchen, Malak; Klar, Paul Benjamin; Chintakindi, Hrushikesh; Suresh, Ashwin; Palatinus, Lukas","Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data","Acta Crystallographica Section A Foundations and Advances","2023","79","5","427","439","10.1107/S2053273323005053","","electron","0.0251","electrons200keV","","0.1648","0.149","","","0.3737","0.406","","","","1.6363","1.6363","1.4801","","","","has coordinates","286386","2023-09-18","11:42:51",""
"2312299","18.2872","0.0011","18.666","0.0014","6.6222","0.0003","90","","90","","90","","2260.5","0.2","293","","293","","","","","","","","","5","F d d 2","F 2 -2d","43","natrolite","","","- Al2 H4 Na2 O12 Si3 -","- Al2 H4 Na2 O12 Si3 -","- Al16 H32 Na16 O96 Si24 -","8","0.5","PL5027","Khouchen, Malak; Klar, Paul Benjamin; Chintakindi, Hrushikesh; Suresh, Ashwin; Palatinus, Lukas","Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data","Acta Crystallographica Section A Foundations and Advances","2023","79","5","427","439","10.1107/S2053273323005053","","electron","0.0251","electrons200keV","","0.1609","0.1467","","","0.339","0.3634","","","","1.8692","1.8692","1.7822","","","","has coordinates","286386","2023-09-18","11:42:51",""
"2312300","18.2872","0.0011","18.666","0.0014","6.6222","0.0003","90","","90","","90","","2260.5","0.2","293","","293","","","","","","","","","5","F d d 2","F 2 -2d","43","natrolite","","","- Al2 H4 Na2 O12 Si3 -","- Al2 H4 Na2 O12 Si3 -","- Al16 H32 Na16 O96 Si24 -","8","0.5","PL5027","Khouchen, Malak; Klar, Paul Benjamin; Chintakindi, Hrushikesh; Suresh, Ashwin; Palatinus, Lukas","Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data","Acta Crystallographica Section A Foundations and Advances","2023","79","5","427","439","10.1107/S2053273323005053","","electron","0.0251","electrons200keV","","0.1606","0.1469","","","0.3411","0.366","","","","1.8672","1.8672","1.7825","","","","has coordinates","286386","2023-09-18","11:42:51",""
"5910138","6.969","0.001","11.724","0.001","23.431","0.005","90","","98.74","0.01","90","","1892.19","","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Barium ferrite","","- Ba2 Fe2 O5 -","- Ba2 Fe2 O5 -","- Ba28 Fe28 O70 -","14","3.5","","Zou, X. D.; Hovmoller, S.; Parras, M.; Gonzalez-Calbet, J. M.; Vallet-Regi, M.; Grenier, J. C.","The complex perovskite-related superstructure Ba~2~Fe~2~O~5~ solved by HREM and CIP","Acta Crystallographica Section A","1993","49","1","27","35","10.1107/S0108767392007979","","","","","","","","","","","","","","","","","","","","","has coordinates","177123","2020-10-21","18:00:00",""
"6000234","7.9362","","5.9639","","18.4416","","90","","91.325","","90","","872.62","","","","","","","","","","","","","4","P 1 2/c 1","","","","","","- Ba3 Er Ga2 O7.5 -","","","","","","Abakumov, A. M.; Shpanchenko, R. V.; Lebedev, O. I.; Van, Tendeloo G; Amelinckx, S.; Antipov, E. V.","The phase transitions and crystal structures of Ba3RM2O7.5 complex oxides (R = rare-earth elements, m = Al, Ga)","Acta Crystallographica Section A","1999","55","5","828","839","10.1107/S0108767399002068","","","","","","","","","","","","","","","","","","","","","","174685","2020-10-21","18:00:00",""
"9007493","3.8771","","3.8771","","3.8771","","90","","90","","90","","58.28","","","","304.65","","","","","","","","Synthetic","2","P m -3 m","-P 4 2 3","221","","","Sal ammoniac","- Cl N -","- Cl N -","- Cl N -","1","0.0208333","","Sirdeshmukh D B; Deshpande V T","X-ray measurement of the thermal expansion of ammonium chloride Sample: T = 31.5 C","Acta Crystallographica, Section A","1970","26","2","295","295","10.1107/S0567739470000700","","","","","","","","","","","","","","","","","","","","","has coordinates","283960","2023-05-23","08:42:08",""
"9007494","3.8822","","3.8822","","3.8822","","90","","90","","90","","58.51","","","","327.15","","","","","","","","Synthetic","2","P m -3 m","-P 4 2 3","221","","","Sal ammoniac","- Cl N -","- Cl N -","- Cl N -","1","0.0208333","","Sirdeshmukh D B; Deshpande V T","X-ray measurement of the thermal expansion of ammonium chloride Sample: T = 54.0 C","Acta Crystallographica, Section A","1970","26","2","295","295","10.1107/S0567739470000700","","","","","","","","","","","","","","","","","","","","","has coordinates","283960","2023-05-23","08:42:08",""
"9007495","14.418","","5.76","","5.099","","90","","90","","90","","423.46","","","","","","","","","","","","","4","P b c n","-P 2n 2ab","60","","","Manganotantalite","- Mn Nb O6 Ta -","- Mn Nb O6 Ta -","- Mn4 Nb4 O24 Ta4 -","4","0.5","","Klein, S.; Weitzel, H.","Magnetische struktur von Mn(Nb0.5Ta0.5)2O6, manganotantalit Note: columbite structure","Acta Crystallographica, Section A","1976","32","4","587","591","10.1107/S0567739476001253","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007496","4.7602","","4.7602","","12.9933","","90","","90","","120","","254.977","","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","","","Corundum","- Al2 O3 -","- Al2 O3 -","- Al12 O18 -","6","0.166667","","Lewis, J.; Schwarzenbach, D.; Flack, H. D.","Electric field gradients and charge density in corundum alpha-Al2O3","Acta Crystallographica, Section A","1982","38","","733","739","10.1107/S0567739482001478","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007497","4.2685","","4.2685","","4.2685","","90","","90","","90","","77.772","","","","","","","","","","","","Synthetic","2","P n -3 m :1","P 4n 2 3 -1n","224","","","Cuprite","- Cu2 O -","- Cu2 O -","- Cu4 O2 -","2","0.0416667","","Kirfel, A.; Eichhorn, K.","Accurate structure analysis with synchrotron radiation. The electron density in Al2O3 and Cu2O Note: Atomic parameters were mislabeled in the publication. They have been fixed in this dataset.","Acta Crystallographica, Section A","1990","46","4","271","284","10.1107/S0108767389012596","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007498","4.757","","4.757","","12.9877","","90","","90","","120","","254.524","","","","","","","","","","","","Synthetic","2","R -3 c :H","-R 3 2""c","167","","","Corundum","- Al2 O3 -","- Al2 O3 -","- Al12 O18 -","6","0.166667","","Kirfel, A.; Eichhorn, K.","Accurate structure analysis with synchrotron radiation. The electron density in Al2O3 and Cu2O","Acta Crystallographica, Section A","1990","46","4","271","284","10.1107/S0108767389012596","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007499","10.12","","10.12","","2.96","","90","","90","","90","","303.147","","","","","","","","","","","","Shiti barite deposit, Ankang County, Shaanxi, China","3","I 4/m","-I 4","87","","","Ankangite","- Ba0.4 O8 Ti4 -","- Ba0.4 O8 Ti4 -","- Ba0.8 O16 Ti8 -","2","0.125","","Xiang, Shi-Bin; Fan, Hai-Fu; Wu, Xiao-Jing; Li, Fang-Hua; Pan, Q.","Direct methods in superspace. II The first application to an unknown incommensurate modulated structure Note: this is the average structure, isomorphous with hollandite Note: y-coordinate of O2 altered from .248 to make regular TiO6 polyhedra","Acta Crystallographica, Section A","1990","46","11","929","934","10.1107/S0108767390007607","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9011072","9.415","","17.006","","9.382","","90","","90.03","","90","","1502.17","","","","","","","","","","","","","6","A 1 2/a 1","-A 2ya","15","","","Kafehydrocyanite (deuterated)","- C6 D6 Fe K4 N6 O3 -","- C6 D6 Fe K4 N6 O3 -","- C24 D24 Fe4 K16 N24 O12 -","4","0.5","","Taylor, J. C.; Mueller, M. H.; Hitterman, R. L.","A neutron diffraction study of ferroelectric KFCT, K4Fe(CN)6*3D2O, above the Curie temperature Locality: synthetic","Acta Crystallographica, Section A","1970","26","","559","567","10.1107/S0567739470001407","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011073","14.26","","14.26","","14.26","","90","","90","","90","","2899.74","","","","296","3","","","","","","","Synthetic","1","F m -3","-F 2 2 3","202","","","Buckminsterfullerene","- C60 -","- C60 -","- C240 -","4","0.0416667","","Dorset, D. L.; McCourt, M. P.","Disorder and the molecular packing of C60 buckminsterfullerene: a direct electron-crystallographic analysis Sample: room T","Acta Crystallographica, Section A","1994","50","3","344","351","10.1107/S0108767393012607","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011074","6.64","","6.64","","37.9819","","90","","90","","120","","1450.25","","","","","","","","","","","","Synthetic","4","R -3 c :H","-R 3 2""c","167","","","Perryite","- Fe0.24 Ni7.76 P0.63 Si2.37 -","- Fe0.24 Ni7.76 P0.63 Si2.37 -","- Fe2.88 Ni93.12 P7.56 Si28.44 -","12","0.333333","","Marsh, R. E.","The centrosymmetric - noncentrosymmetric ambiguity: some more examples","Acta Crystallographica, Section A","1994","50","4","450","455","10.1107/S0108767393012796","","","","","","","","","","","","","","","","","","","","","has coordinates","288653","2024-01-03","17:00:04",""
"9011075","7.6152","","7.6152","","43.032","","90","","90","","120","","2161.15","","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","","","Mertieite-II","- Pd8 Sb3 -","- Pd8 Sb3 -","- Pd96 Sb36 -","12","0.333333","","Marsh, R. E.","The centrosymmetric - noncentrosymmetric ambiguity: some more examples","Acta Crystallographica, Section A","1994","50","4","450","455","10.1107/S0108767393012796","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011076","18.722","","11.889","","6.688","","90","","90","","90","","1488.65","","","","","","","","","","","","","4","C m c m","-C 2c 2","63","","","","- C14 N4 O2 Pt -","- C14 H12 N4 O2 Pt -","- C56 H48 N16 O8 Pt4 -","4","0.25","","Marsh, R. E.","The centrosymmetric - noncentrosymmetric ambiguity: some more examples","Acta Crystallographica, Section A","1994","50","4","450","455","10.1107/S0108767393012796","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011077","12.385","","6.59","","13.394","","90","","98","","90","","1082.54","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C9 H17 O4 P -","- C9 H17 O4 P -","- C36 H68 O16 P4 -","4","1","","Marsh, R. E.","The centrosymmetric - noncentrosymmetric ambiguity: some more examples","Acta Crystallographica, Section A","1994","50","4","450","455","10.1107/S0108767393012796","","","","","","","","","","","","","","","","","","","","","has coordinates","287555","2023-11-12","10:38:27",""
"9011078","6.782","","6.782","","18.274","","90","","90","","90","","840.522","","","","","","","","","","","","Synthetic","4","P 41 21 2","P 4abw 2nw","92","","","Retgersite","- H12 Ni O10 S -","- H12 Ni O10 S -","- H48 Ni4 O40 S4 -","4","0.5","","Rousseau, B.; Maes, S. T.; Lenstra, A. T. H.","Systematic intensity errors and model imperfection as the consequence of spectral truncation","Acta Crystallographica, Section A","2000","56","3","300","307","10.1107/S0108767300002853","","","","","","","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:26:22",""
"9011079","8.7684","","5.6237","","7.2039","","90","","90","","90","","355.23","","","","120","","","","","","","","Synthetic","3","P n m a","-P 2ac 2n","62","","","","- Cl K O4 -","- Cl K O4 -","- Cl4 K4 O16 -","4","0.5","","Marabello, D.; Bianchi, R.; Gervasio, G.; Cargnoni, F.","An experimental (120K) and theoretical electron-density study of KMnO4 and KClO4 Locality: synthetic Note: potassium perchlorate T = 120 K","Acta Crystallographica, Section A","2004","60","5","494","501","10.1107/S0108767304015260","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9012032","2.2858","","2.2858","","3.5843","","90","","90","","120","","16.219","","","","","","","","","","","","Synthetic","1","P 63/m m c","-P 6c 2c","194","Beryllium","","Beryllium","- Be -","- Be2 -","- Be2 -","","","","Yang, Y. W.; Coppens, P.","The electron density and bonding in beryllium metal as studied by Fourier methods","Acta Crystallographica Section A","1978","34","1","61","65","10.1107/S0567739478000121","","","","","","","","","","","","","","","","","","","","","has coordinates","282067","2023-03-26","07:49:22",""
"9016056","4.299","","4.299","","7.01","","90","","90","","120","","112.198","","","","","","","","","","","","Synthetic","2","P 63 m c","P 6c -2c","186","","","Cadmoselite","- Cd Se -","- Cd2 Se2 -","- Cd2 Se2 -","","","","Freeman, D. K.; Mair, S. L.; Barnea, Z.","The structure and Bijvoet ratios of cadmium selenide","Acta Crystallographica, Section A","1977","33","","355","359","10.1107/S0567739477000977","","","","","","","","","","","","","","","","","","","","","has coordinates","201816","2020-10-21","18:00:00",""