# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-10-08T23:25:19+02:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Acta Crystallographica Section B') AND volume = 76 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
"2022007","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","","","","- C H3 O3 -","- C H3 O3 -","- C4 H12 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0132","0.0132","","","0.039","0.039","","","","","","1.1687","","","","has coordinates","250586","2020-10-21","18:00:00",""
"2022008","9.3255","0.001","5.4503","0.001","9.04","0.001","90","","101.474","0.001","90","","450.29","0.11","100","1","100","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C2 H2 N4 O3 -","- C2 H2 N4 O3 -","- C8 H8 N16 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.56085","AgKα","","0.0151","0.0147","","","0.0395","0.0397","","","","","","1.0597","","","","has coordinates","250587","2020-10-21","18:00:00",""
"2022009","11.1055","0.0001","11.6712","0.0001","18.0627","0.0001","90","","102.675","0.0003","90","","2284.13","0.03","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C33 H23 N O -","- C33 H23 N O -","- C132 H92 N4 O4 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0121","0.0115","","","0.0286","0.0288","","","","","","1.1353","","","","has coordinates","250588","2020-10-21","18:00:00",""
"2022010","9.659","0.001","9.672","0.001","10.739","0.001","90","","90","","90","","1003.26","0.17","123","2","123","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C6 H14 N2 O7 -","- C6 H14 N2 O7 -","- C24 H56 N8 O28 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.7107","MoKα","","0.0133","0.0133","","","0.0331","0.0331","","","","","","1.0274","","","","has coordinates","250589","2020-10-21","18:00:00",""
"2022011","9.902","0.003","9.248","0.003","10.166","0.002","90","","90","","90","","930.9","0.5","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","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.5166","synchrotron","","0.0558","0.03","","","0.0449","0.0613","","","","","","0.9388","","","","has coordinates","250590","2020-10-21","18:00:00",""
"2022012","11.624","0.002","16.748","0.003","24.018","0.005","90","","90","","90","","4675.8","1.5","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C41 H77.768 N2 O15.884 -","- C41 H77.768 N2 O15.884 -","- C164 H311.072 N8 O63.536 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.56","synchrotron","","0.023","0.023","","","0.0592","0.0592","","","","","","1.0854","","","","has coordinates","250591","2020-10-21","18:00:00",""
"2022013","5.2951","0.0003","8.1213","0.0004","27.256","0.002","90","","90","","90","","1172.09","0.12","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C12 H14 N2 O4 -","- C12 H14 N2 O4 -","- C48 H56 N8 O16 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.54","Synchrotron","","0.0204","0.0201","","","0.0484","0.0485","","","","","","1.0996","","","","has coordinates","250592","2020-10-21","18:00:00",""
"2022014","11.379","0.0002","10.5694","0.0002","13.1314","0.0002","90","","90","","90","","1579.3","0.05","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","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0219","0.0219","","","0.0552","0.0552","","","","","","1.038","","","","has coordinates","250593","2020-10-21","18:00:00",""
"2022015","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","","","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0159","0.0148","","","0.0359","0.0362","","","","","","0.9499","","","","has coordinates","250594","2020-10-21","18:00:00",""
"2022016","7.2934","0.0002","7.8145","0.0002","10.2181","0.0003","87.055","0.001","70.569","0.001","72.898","0.001","524.22","0.03","110","0.1","110","0.1","","","","","","","","5","P -1","-P 1","2","","","","- C9 H14 N2 O2 S -","- C9 H14 N2 O2 S -","- C18 H28 N4 O4 S2 -","2","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0256","0.0256","","","0.019","0.019","","","","","","1.0767","","","","has coordinates","250595","2020-10-21","18:00:00",""
"2022017","11.827","0.002","7.875","0.002","23.504","0.005","90","","90","","90","","2189.1","0.8","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C14 H11 N O2 -","- C14 H11 N O2 -","- C112 H88 N8 O16 -","8","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.6","synchrotron","","0.0322","0.0269","","","0.0652","0.0674","","","","","","1.108","","","","has coordinates","250596","2020-10-21","18:00:00",""
"2022018","5.789","0.0008","5.9387","0.0007","12.2516","0.0014","90","","90","","90","","421.2","0.09","23","1","23","1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0102","0.0101","","","0.0238","0.0239","","","","","","1.2342","","","","has coordinates","250597","2020-10-21","18:00:00",""
"2022019","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","","","","- C H3 O3 -","- C H3 O3 -","- C4 H12 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0176","0.0176","","","0.0467","0.0467","","","","","","1.2389","","","","has coordinates","250598","2020-10-21","18:00:00",""
"2022020","13.089","0.002","5.329","0.001","15.921","0.006","90","","108.57","0.02","90","","1052.7","0.5","100","5","100","5","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C8 H16 N2 O3 S -","- C8 H16 N2 O3 S -","- C32 H64 N8 O12 S4 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.7107","MoKα","","0.0374","0.0259","","","0.0451","0.0507","","","","","","1.0578","","","","has coordinates","250599","2020-10-21","18:00:00",""
"2022021","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","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.5166","synchrotron","","0.0273","0.0247","","","0.051","0.0516","","","","","","1.0882","","","","has coordinates","250600","2020-10-21","18:00:00",""
"2022022","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","","","","- C H3 O3 -","- C H3 O3 -","- C4 H12 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0179","0.0179","","","0.0542","0.0542","","","","","","1.5736","","","","has coordinates","250601","2020-10-21","18:00:00",""
"2022023","7.984","0.002","9.535","0.003","18.352","0.005","90","","90","","90","","1397.1","0.7","23","2","23","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C13 H19 N3 O6 -","- C13 H19 N3 O6 -","- C52 H76 N12 O24 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.7107","MoKα","","0.0356","0.0356","","","0.0425","0.0425","","","","","","0.9844","","","","has coordinates","250602","2020-10-21","18:00:00",""
"2022024","12.925","0.003","8.273","0.002","23.954","0.005","90","","90","","90","","2561.4","1","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C16 H11 N O3 -","- C16 H11 N O3 -","- C128 H88 N8 O24 -","8","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.6","synchrotron","","0.0369","0.031","","","0.082","0.0856","","","","","","1.0595","","","","has coordinates","250603","2020-10-21","18:00:00",""
"2022025","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","","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.5996","synchrotron","","0.0276","0.0171","","","0.0445","0.0446","","","","","","0.6809","","","","has coordinates","250604","2020-10-21","18:00:00",""
"2022026","7.2359","0.0005","7.3713","0.0005","9.4768","0.0007","90","","98.403","0.01","90","","500.05","0.06","90","2","90","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C2 H5 N3 O S -","- C2 H5 N3 O S -","- C8 H20 N12 O4 S4 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0215","0.0186","","","0.0467","0.0477","","","","","","1.0492","","","","has coordinates","250605","2020-10-21","18:00:00",""
"2022027","5.4491","0.0003","7.3962","0.0004","8.1337","0.0004","79.382","0.004","73.191","0.005","69.544","0.005","292.75","0.03","100","","100","","","","","","","","","5","P 1","P 1","1","","","","- C6 H18 Cl2 N2 O4 -","- C6 H18 Cl2 N2 O4 -","- C6 H18 Cl2 N2 O4 -","1","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.7107","MoKα","","0.0175","0.0172","","","0.0407","0.0408","","","","","","1.0353","","","","has coordinates","250606","2020-10-21","18:00:00",""
"2022028","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","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.5166","synchrotron","","0.03","0.0263","","","0.0546","0.0555","","","","","","1.0868","","","","has coordinates","250607","2020-10-21","18:00:00",""
"2022029","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","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.5166","synchrotron","","0.0307","0.0267","","","0.0679","0.0691","","","","","","1.0666","","","","has coordinates","250608","2020-10-21","18:00:00",""
"2022030","7.4541","0.0015","9.4918","0.0019","9.7287","0.0019","90","","90","","90","","688.3","0.2","50","2","50","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C5 H10 N2 O3 -","- C5 H10 N2 O3 -","- C20 H40 N8 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.5259","synchrotron","","0.0137","0.0132","","","0.0321","0.0322","","","","","","1.0669","","","","has coordinates","250609","2020-10-21","18:00:00",""
"2022031","7.431","0.006","13.769","0.009","14.944","0.013","90","","90","","90","","1529","2","25","","25","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C17 H21 N O4 -","- C17 H21 N O4 -","- C68 H84 N4 O16 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.7107","MoKa","","0.0178","0.0147","","","0.0318","0.0324","","","","","","0.7185","","","","has coordinates","250610","2020-10-21","18:00:00",""
"2022032","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","","","","- C H3 O3 -","- C H3 O3 -","- C4 H12 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0203","0.0203","","","0.0523","0.0523","","","","","","1.2128","","","","has coordinates","250611","2020-10-21","18:00:00",""
"2022033","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","","","","- C H3 O3 -","- C H3 O3 -","- C4 H12 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0172","0.0172","","","0.0446","0.0446","","","","","","1.1938","","","","has coordinates","250612","2020-10-21","18:00:00",""
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"2022035","7.7161","0.0008","9.8337","0.001","7.5131","0.0008","90","","100.523","0.005","90","","560.49","0.1","90","0.2","90","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H7 N3 O2 -","- C4 H7 N3 O2 -","- C16 H28 N12 O8 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKa","","0.0284","0.0227","","","0.0553","0.0591","","","","","","1.209","","","","has coordinates","250614","2020-10-21","18:00:00",""
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"2022037","7.4587","0.0007","9.4928","0.0009","9.725","0.0009","90","","90","","90","","688.57","0.11","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C5 H10 N2 O3 -","- C5 H10 N2 O3 -","- C20 H40 N8 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.5259","synchrotron","","0.0154","0.0152","","","0.0345","0.0346","","","","","","1.1898","","","","has coordinates","250616","2020-10-21","18:00:00",""
"2022038","8.5755","0.0003","10.1627","0.0003","14.2676","0.0002","90","","95.249","0.002","90","","1238.21","0.06","100","1","100","1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C16 H17 N O2 -","- C16 H17 N O2 -","- C64 H68 N4 O8 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0394","0.023","","","0.0432","0.0577","","","","","","1.0322","","","","has coordinates","250617","2020-10-21","18:00:00",""
"2022039","11.4425","0.0003","10.6106","0.0003","13.1558","0.0004","90","","90","","90","","1597.27","0.08","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","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0275","0.0275","","","0.0677","0.0677","","","","","","1.0758","","","","has coordinates","250618","2020-10-21","18:00:00",""
"2022040","6.825","0.0014","9.042","0.0018","21.728","0.004","90","","90","","90","","1340.9","0.5","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C11 H21 N3 O5 -","- C11 H21 N3 O5 -","- C44 H84 N12 O20 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.56","Synchrotron","","0.0333","0.0261","","","0.0451","0.0462","","","","","","1.2975","","","","has coordinates","250619","2020-10-21","18:00:00",""
"2022041","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","","","","- C H3 O3 -","- C H3 O3 -","- C4 H12 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0143","0.0143","","","0.0406","0.0406","","","","","","1.241","","","","has coordinates","250620","2020-10-21","18:00:00",""
"2022042","9.1735","0.0001","11.4736","0.0002","5.4171","0.0001","90","","90","","90","","570.166","0.016","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C4 H9 N O3 -","- C4 H9 N O3 -","- C16 H36 N4 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.7107","MoKα","","0.0156","0.0152","","","0.0356","0.0359","","","","","","1.1821","","","","has coordinates","250621","2020-10-21","18:00:00",""
"2022043","9.854","0.0002","9.249","0.0002","10.144","0.0002","90","","90","","90","","924.52","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","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.5166","synchrotron","","0.0271","0.0246","","","0.0489","0.0495","","","","","","1.0988","","","","has coordinates","250622","2020-10-21","18:00:00",""
"2022044","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","","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0101","0.01","","","0.0247","0.0247","","","","","","1.0759","","","","has coordinates","250623","2020-10-21","18:00:00",""
"2022045","7.235","0.002","13.056","0.004","14.415","0.004","90","","90","","90","","1361.6","0.7","110","2","110","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C13 H19 N O5 -","- C13 H19 N O5 -","- C52 H76 N4 O20 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.028","0.0272","","","0.0416","0.042","","","","","","0.6573","","","","has coordinates","250624","2020-10-21","18:00:00",""
"2022046","9.598","0.002","8.939","0.001","12.17","0.001","90","","108.75","0.01","90","","988.7","0.3","100","","100","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C18 H28 N4 O5 -","- C18 H28 N4 O5 -","- C36 H56 N8 O10 -","2","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.56","Synchrotron","","0.0115","0.0114","","","0.0303","0.0303","","","","","","1.234","","","","has coordinates","250625","2020-10-21","18:00:00",""
"2022047","8.3222","0.0002","9.5441","0.0002","27.0123","0.0006","90","","90","","90","","2145.53","0.08","100","2","100","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C8 H18 N2 O4 S -","- C8 H18 N2 O4 S -","- C64 H144 N16 O32 S8 -","8","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0149","0.0149","","","0.0367","0.0367","","","","","","1.0616","","","","has coordinates","250626","2020-10-21","18:00:00",""
"2022048","11.0104","0.0003","10.0398","0.0002","18.604","0.0004","90","","97.32","0.002","90","","2039.77","0.08","10","","10","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 H10 N4 O2 -","- C10 H10 N4 O2 -","- C80 H80 N32 O16 -","8","2","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0336","0.0335","","","0.0657","0.0658","","","","","","1.04","","","","has coordinates","279947","2022-12-20","10:58:43",""
"2022049","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","","","","- C H3 O3 -","- C H3 O3 -","- C4 H12 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0116","0.0116","","","0.0368","0.0368","","","","","","1.3975","","","","has coordinates","250628","2020-10-21","18:00:00",""
"2022050","5.7913","0.0003","8.2458","0.0006","8.9223","0.001","116.823","0.008","104.589","0.009","91.602","0.005","362.99","0.06","90","0.1","90","0.1","","","","","","","","4","P -1","-P 1","2","","","","- C8 H8 N2 O2 -","- C8 H8 N2 O2 -","- C16 H16 N4 O4 -","2","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0287","0.0249","","","0.0569","0.0579","","","","","","1.3413","","","","has coordinates","250629","2020-10-21","18:00:00",""
"2022051","7.4871","0.0016","9.4966","0.0019","9.7078","0.0019","90","","90","","90","","690.2","0.2","12","2","12","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C5 H10 N2 O3 -","- C5 H10 N2 O3 -","- C20 H40 N8 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.5259","synchrotron","","0.0138","0.0135","","","0.0299","0.03","","","","","","1.1373","","","","has coordinates","250630","2020-10-21","18:00:00",""
"2022052","8.789","0.001","12.474","0.001","13.279","0.001","90","","106.578","0.001","90","","1395.3","0.2","100","","100","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C6 H6 N12 O12 -","- C6 H6 N12 O12 -","- C24 H24 N48 O48 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.503","synchrotron","","0.0206","0.0203","","","0.0506","0.0509","","","","","","1.0718","","","","has coordinates","250631","2020-10-21","18:00:00",""
"2022053","12.402","0.003","6.47","0.002","6.321","0.002","90","","93.69","0.02","90","","506.2","0.3","100","","100","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- C6 H8 O2 -","- C6 H8 O2 -","- C24 H32 O8 -","4","0.5","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.21784","synchrotron","","0.025","0.025","","","0.0649","0.0649","","","","","","1.2633","","","","has coordinates","250632","2020-10-21","18:00:00",""
"2022054","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","","","","- C H3 O3 -","- C H3 O3 -","- C4 H12 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0179","0.0179","","","0.0553","0.0553","","","","","","1.5601","","","","has coordinates","250633","2020-10-21","18:00:00",""
"2022055","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","","","","- C H3 O3 -","- C H3 O3 -","- C4 H12 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0205","0.0205","","","0.0515","0.0515","","","","","","1.1995","","","","has coordinates","250634","2020-10-21","18:00:00",""
"2022056","7.875","0.002","9.892","0.002","18.843","0.004","90","","90","","90","","1467.9","0.6","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C19 H14 N2 O2 -","- C19 H14 N2 O2 -","- C76 H56 N8 O8 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.6","synchrotron","","0.0156","0.0155","","","0.0385","0.0385","","","","","","1.1819","","","","has coordinates","250635","2020-10-21","18:00:00",""
"2022057","8.977","0.007","9.186","0.007","10.003","0.007","90","","90","","90","","824.9","1.1","85","2","85","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C H6 N O3 P -","- C H6 N O3 P -","- C8 H48 N8 O24 P8 -","8","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0283","0.0192","","","0.0435","0.0465","","","","","","1.1385","","","","has coordinates","250636","2020-10-21","18:00:00",""
"2022058","5.8389","0.0002","19.3579","0.0005","8.0338","0.0003","90","","97.203","0.002","90","","900.88","0.05","105","0.1","105","0.1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C5 H11 N4 O4 P -","- C5 H11 N4 O4 P -","- C20 H44 N16 O16 P4 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0759","0.0353","","","0.0608","0.0728","","","","","","0.9736","","","","has coordinates","250637","2020-10-21","18:00:00",""
"2022059","7.4583","0.0016","9.4892","0.0019","9.7301","0.0019","90","","90","","90","","688.6","0.2","12","2","12","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C5 H10 N2 O3 -","- C5 H10 N2 O3 -","- C20 H40 N8 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.5259","synchrotron","","0.0129","0.0129","","","0.0277","0.0277","","","","","","1.1768","","","","has coordinates","250638","2020-10-21","18:00:00",""
"2022060","6.0988","0.0001","3.497","0.0002","11.8494","0.0002","90","","103.922","0.002","90","","245.294","0.015","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C H3 O3 -","- C H3 O3 -","- C4 H12 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0139","0.0139","","","0.037","0.037","","","","","","1.1503","","","","has coordinates","250639","2020-10-21","18:00:00",""
"2022061","4.0515","0.0002","10.1749","0.0007","17.6519","0.0009","90","","90","","90","","727.67","0.07","90","0.2","90","0.2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C9 H6 O S -","- C9 H6 O S -","- C36 H24 O4 S4 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0283","0.0265","","","0.0636","0.0642","","","","","","0.9945","","","","has coordinates","250640","2020-10-21","18:00:00",""
"2022062","8.121","0.004","9.299","0.006","12.532","0.005","90","","91.21","0.02","90","","946.2","0.9","9","2","9","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C15 H26.269 N3 O7.634 -","- C15 H26.2688 N3 O7.63441 -","- C30 H52.5376 N6 O15.2688 -","2","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.5","synchrotron","","0.0106","0.0106","","","0.0241","0.0241","","","","","","1.2979","","","","has coordinates","250641","2020-10-21","18:00:00",""
"2022063","9.507","0.0001","9.9649","0.0001","11.0233","0.0001","94.182","0.001","100.118","0.001","91.432","0.001","1024.57","0.018","100","","100","","","","","","","","","5","P -1","-P 1","2","","","","- C17 H30 F N3 O9 -","- C17 H30 F N3 O9 -","- C34 H60 F2 N6 O18 -","2","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0293","0.0216","","","0.0595","0.0628","","","","","","1.5195","","","","has coordinates","250642","2020-10-21","18:00:00",""
"2022064","8.741","0.002","9.42","0.002","11.989","0.002","90","","95.49","0.03","90","","982.6","0.4","100","","100","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C15 H29 N5 O6 -","- C15 H29 N5 O6 -","- C30 H58 N10 O12 -","2","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.56","Synchrotron","","0.0106","0.0106","","","0.0274","0.0274","","","","","","1.2508","","","","has coordinates","250643","2020-10-21","18:00:00",""
"2022065","8.6224","0.0002","7.0489","0.0002","9.8061","0.0002","90","","106.486","0.002","90","","571.5","0.02","100","","100","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H16 Cl2 N2 O3 -","- C6 H16 Cl2 N2 O3 -","- C12 H32 Cl4 N4 O6 -","2","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.7107","MoKα","","0.0369","0.0248","","","0.0479","0.0556","","","","","","1.0417","","","","has coordinates","250644","2020-10-21","18:00:00",""
"2022066","4.8462","0.0019","13.901","0.006","16.316","0.007","90","","90","","90","","1099.2","0.8","20","","20","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C10 H14 N2 O5 -","- C10 H14 N2 O5 -","- C40 H56 N8 O20 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.7107","MoKα","","0.0213","0.019","","","0.0443","0.0449","","","","","","0.9073","","","","has coordinates","250645","2020-10-21","18:00:00",""
"2022067","11.047","0.001","10.129","0.001","18.652","0.002","90","","97.223","0.003","90","","2070.5","0.4","70","","70","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 H10 N4 O2 -","- C10 H10 N4 O2 -","- C80 H80 N32 O16 -","8","2","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0319","0.0319","","","0.067","0.067","","","","","","1.0121","","","","has coordinates","279947","2022-12-20","10:58:44",""
"2022068","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","","","","- C H3 O3 -","- C H3 O3 -","- C4 H12 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0123","0.0123","","","0.037","0.037","","","","","","1.2518","","","","has coordinates","250647","2020-10-21","18:00:00",""
"2022069","10.978","0.001","10.006","0.001","18.488","0.002","90","","97.223","0.004","90","","2014.7","0.3","35","","35","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 H10 N4 O2 -","- C10 H10 N4 O2 -","- C80 H80 N32 O16 -","8","2","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0216","0.0195","","","0.0443","0.0455","","","","","","0.9416","","","","has coordinates","279947","2022-12-20","10:58:44",""
"2022070","9.948","0.0002","7.9637","0.0002","4.9826","0.0001","90","","83.13","0.01","90","","391.902","0.017","100","","100","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C5 H13 Cl N2 O2 -","- C5 H13 Cl N2 O2 -","- C10 H26 Cl2 N4 O4 -","2","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.7107","MoKα","","0.0139","0.0139","","","0.0304","0.0304","","","","","","0.9514","","","","has coordinates","250649","2020-10-21","18:00:00",""
"2022071","10.207","0.006","4.78","0.003","11.955","0.007","90","","101.39","0.01","90","","571.8","0.6","20","1","20","1","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C8 H17 N3 O5 -","- C8 H17 N3 O5 -","- C16 H34 N6 O10 -","2","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0136","0.0131","","","0.032","0.0322","","","","","","1.2761","","","","has coordinates","250650","2020-10-21","18:00:00",""
"2022072","4.2427","0.0004","5.9648","0.0005","10.5801","0.001","105.736","0.005","94.912","0.005","91.927","0.004","256.32","0.04","90","0.2","90","0.2","","","","","","","","5","P -1","-P 1","2","","","","- C4 H4 N2 O S -","- C4 H4 N2 O S -","- C8 H8 N4 O2 S2 -","2","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0179","0.0171","","","0.0455","0.0458","","","","","","1.2467","","","","has coordinates","250651","2020-10-21","18:00:00",""
"2022073","6.0867","0.0001","6.0867","0.0001","8.4958","0.0004","90","","90","","90","","314.752","0.017","15","1","15","1","","","","","","","","3","I -4","I -4","82","","","","- C1.25 H3 O -","- C1.25 H3 O -","- C10 H24 O8 -","8","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0106","0.0106","","","0.0286","0.0286","","","","","","1.5258","","","","has coordinates","250652","2020-10-21","18:00:00",""
"2022074","12.584","0.003","9.699","0.002","3.674","0.002","90","","90","","90","","448.4","0.3","120","","120","","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C4 H3 N3 O -","- C4 H3 N3 O -","- C16 H12 N12 O4 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0301","0.0265","","","0.0622","0.0658","","","","","","1.0485","","","","has coordinates","250653","2020-10-21","18:00:00",""
"2022075","11.0299","0.0002","10.0921","0.0002","18.6365","0.0003","90","","97.238","0.002","90","","2057.99","0.07","100","","100","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 H10 N4 O2 -","- C10 H10 N4 O2 -","- C80 H80 N32 O16 -","8","2","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0343","0.0341","","","0.0621","0.0622","","","","","","1.0398","","","","has coordinates","279947","2022-12-20","10:58:44",""
"2022076","4.8818","0.0002","11.2009","0.0005","11.2335","0.0005","90","","92.621","0.002","90","","613.61","0.05","90","0.2","90","0.2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C7 H6 O3 -","- C7 H6 O3 -","- C28 H24 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0279","0.0239","","","0.0588","0.0601","","","","","","1.125","","","","has coordinates","250655","2020-10-21","18:00:00",""
"2022077","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","","","","- C H3 O3 -","- C H3 O3 -","- C4 H12 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0237","0.0237","","","0.0545","0.0545","","","","","","1.0558","","","","has coordinates","250656","2020-10-21","18:00:00",""
"2022078","9.572","0.003","10.039","0.003","10.548","0.003","90","","90","","90","","1013.6","0.5","110","5","110","5","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C6 H16 N2 O6 -","- C6 H16 N2 O6 -","- C24 H64 N8 O24 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71068","MoKα","","0.0136","0.0128","","","0.0289","0.0291","","","","","","0.9561","","","","has coordinates","250657","2020-10-21","18:00:00",""
"2022079","6.922","0.001","6.501","0.001","11.262","0.001","90","","90.485","0.001","90","","506.77","0.12","100","","100","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C2 H4 N4 O4 -","- C2 H4 N4 O4 -","- C8 H16 N16 O16 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.503","synchrotron","","0.0318","0.0264","","","0.0991","0.1106","","","","","","1.1205","","","","has coordinates","250658","2020-10-21","18:00:00",""
"2022080","13.659","0.003","6.256","0.001","12.862","0.003","90","","107","0.03","90","","1051","0.4","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C13 H10 N2 O2 -","- C13 H10 N2 O2 -","- C52 H40 N8 O8 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.5","synchrotron","","0.0241","0.0216","","","0.0569","0.0579","","","","","","1.0739","","","","has coordinates","250659","2020-10-21","18:00:00",""
"2022081","5.4315","0.0001","9.8019","0.0001","17.3505","0.0002","90","","90","","90","","923.72","0.02","100","","100","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H15 Cl N2 O3 -","- C6 H15 Cl N2 O3 -","- C24 H60 Cl4 N8 O12 -","4","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.475","synchrotron","","0.0147","0.0145","","","0.0367","0.0368","","","","","","1.1883","","","","has coordinates","250660","2020-10-21","18:00:00",""
"2022082","8.845","0.002","9.057","0.002","12.364","0.003","90","","94.56","0.03","90","","987.3","0.4","20","2","20","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C17 H27 N3 O6 -","- C17 H27 N3 O6 -","- C34 H54 N6 O12 -","2","1","","Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria","TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2020","76","3","","","10.1107/S2052520620002917","","","0.71073","MoKα","","0.0182","0.0175","","","0.0415","0.0417","","","","","","1.1842","","","","has coordinates","250661","2020-10-21","18:00:00",""
"2108566","18.6212","0.0001","28.4622","0.0002","29.1642","0.0002","90","","93.4511","0.0006","90","","15429","0.17","95","","95","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","Sodium Saccharinate 1.875-Hydrate","Sodium Saccharinate 1.875-Hydrate","","- C7 H7.75 N Na O4.875 S -","- C7 H7.57861 N Na O4.875 S -","- C448 H485.031 N64 Na64 O312 S64 -","64","16","","Rekis, Toms; Schönleber, Andreas; van Smaalen, Sander","On the puzzling case of sodium saccharinate 1.875-hydrate: structure description in (3+1)-dimensional superspace","Acta Crystallographica Section B","2020","76","1","","","10.1107/S2052520619014938","","x-ray","0.56089","AgKα","","0.0787","0.0477","","","0.0509","0.0547","","","","1.8","1.8","1.57","","","","has coordinates,has Fobs","245373","2020-10-21","18:00:00",""
"2108567","18.6212","0.0001","7.11555","0.00005","29.1642","0.0002","90","","93.4511","0.0006","90","","3857.25","0.04","95","","95","","","","","","","","","6","C 1 2/n 1","-C 2yac","15","Sodium Saccharinate 1.875-Hydrate","Sodium Saccharinate 1.875-Hydrate","","- C7 H4 N Na O4.875 S -","- C7 H4 N Na O4.875 S -","- C112 H64 N16 Na16 O78 S16 -","16","2","","Rekis, Toms; Schönleber, Andreas; van Smaalen, Sander","On the puzzling case of sodium saccharinate 1.875-hydrate: structure description in (3+1)-dimensional superspace","Acta Crystallographica Section B","2020","76","1","","","10.1107/S2052520619014938","","x-ray","0.56089","AgKα","","0.0851","0.0539","","","0.0618","0.0651","","","","2.17","2.17","1.87","","","","has coordinates,has Fobs","245373","2020-10-21","18:00:00",""
"2108568","15.0288","0.0005","5.3086","0.0002","24.444","0.0008","90","","99.133","0.002","90","","1925.47","0.12","100","","99.96","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(E)-1-(1H-pyrrol-2-yl)-3-(thiophen-2-yl)prop-2-en-1-one","","- C11 H9 N O S -","- C11 H9 N O S -","- C88 H72 N8 O8 S8 -","8","2","","Sweeting, Stephen G.; Hall, Charlie L.; Potticary, Jason; Pridmore, Natalie E.; Warren, Stephen D.; Cremeens, Matthew E.; D'Ambruoso, Gemma D.; Matsumoto, Masaomi; Hall, Simon R.","The solubility and stability of heterocyclic chalcones compared with <i>trans</i>-chalcone","Acta Crystallographica Section B","2020","76","1","","","10.1107/S2052520619015907","","","0.71073","MoKα","","0.0505","0.0365","","","0.0856","0.0923","","","","","","1.032","","","","has coordinates,has disorder,has Fobs","245374","2020-10-21","18:00:00",""
"2108569","14.896","0.002","14.896","0.002","16.0338","0.001","90","","90","","120","","3081.1","0.6","293","","293","","","","","","","","","2","R -3 :H","-R 3","148","","","","- Cd41 Ir8 -","- Cd41 Ir8 -","- Cd123 Ir24 -","3","0.166667","DK5085","Ghanta, Sivaprasad; Roy, Nilanjan; Jana, Partha Pratim","Crystal structures of two very similar 2×2×2 superstructures of γ-brass-related phases in ternary Ir‒Cd‒Cu system","Acta Crystallographica Section B","2020","76","1","","","10.1107/S2052520619015488","","x-ray","0.7107","MoKα","","0.0386","0.0314","","","0.0748","0.0806","","","","1.09","1.09","1.08","","","","has coordinates,has Fobs","246864","2020-10-21","18:00:00",""
"2108570","19.9445","0.0015","19.9445","0.0015","19.9445","0.0015","90","","90","","90","","7933.6","1","293","","293","","","","","","","","","3","F -4 3 m","F -4 2 3","216","","","","- Cd86.45 Cu7.147 Ir7.318 -","- Cd86.442 Cu7.148 Ir7.32 -","- Cd345.768 Cu28.592 Ir29.28 -","4","0.0416667","DK5085","Ghanta, Sivaprasad; Roy, Nilanjan; Jana, Partha Pratim","Crystal structures of two very similar 2×2×2 superstructures of γ-brass-related phases in ternary Ir‒Cd‒Cu system","Acta Crystallographica Section B","2020","76","1","","","10.1107/S2052520619015488","","x-ray","0.71073","MoKα","","0.0315","0.0286","","","0.0614","0.0624","","","","1.42","1.42","1.39","","","","has coordinates,has Fobs","246864","2020-10-21","18:00:00",""
"2108571","19.922","0.011","19.922","0.011","19.922","0.011","90","","90","","90","","7907","8","293","","293","","","","","","","","","3","F -4 3 m","F -4 2 3","216","","","","- Cd86.366 Cu7.584 Ir6.698 -","- Cd86.32 Cu7.63 Ir6.7 -","- Cd345.28 Cu30.52 Ir26.8 -","4","0.0416667","DK5085","Ghanta, Sivaprasad; Roy, Nilanjan; Jana, Partha Pratim","Crystal structures of two very similar 2×2×2 superstructures of γ-brass-related phases in ternary Ir‒Cd‒Cu system","Acta Crystallographica Section B","2020","76","1","","","10.1107/S2052520619015488","","x-ray","0.7107","MoKα","","0.0466","0.0334","","","0.0612","0.0658","","","","1.13","1.13","1.11","","","","has coordinates,has Fobs","246864","2020-10-21","18:00:00",""
"2108572","19.785","0.0008","19.785","0.0008","19.785","0.0008","90","","90","","90","","7744.8","0.5","293","","293","","","","","","","","","3","F -4 3 m","F -4 2 3","216","","","","- Cd81.199 Cu15.659 Ir5.873 -","- Cd81.206 Cu15.652 Ir5.872 -","- Cd324.824 Cu62.608 Ir23.488 -","4","0.0416667","DK5085","Ghanta, Sivaprasad; Roy, Nilanjan; Jana, Partha Pratim","Crystal structures of two very similar 2×2×2 superstructures of γ-brass-related phases in ternary Ir‒Cd‒Cu system","Acta Crystallographica Section B","2020","76","1","","","10.1107/S2052520619015488","","x-ray","0.7107","MoKα","","0.0388","0.0309","","","0.0551","0.0577","","","","1.12","1.12","1.1","","","","has coordinates,has Fobs","246864","2020-10-21","18:00:00",""
"2108573","19.8332","0.0014","19.8332","0.0014","19.8332","0.0014","90","","90","","90","","7801.5","1","293","","293","","","","","","","","","3","F -4 3 m","F -4 2 3","216","","","","- Cd81.64 Cu15.796 Ir5.306 -","- Cd81.65 Cu15.786 Ir5.304 -","- Cd326.6 Cu63.144 Ir21.216 -","4","0.0416667","DK5085","Ghanta, Sivaprasad; Roy, Nilanjan; Jana, Partha Pratim","Crystal structures of two very similar 2×2×2 superstructures of γ-brass-related phases in ternary Ir‒Cd‒Cu system","Acta Crystallographica Section B","2020","76","1","","","10.1107/S2052520619015488","","x-ray","0.7107","MoKα","","0.0339","0.0265","","","0.0525","0.0557","","","","1.09","1.09","1.09","","","","has coordinates,has Fobs","246864","2020-10-21","18:00:00",""
"2108574","19.7041","0.0008","19.7041","0.0008","19.7041","0.0008","90","","90","","90","","7650.1","0.5","293","","293","","","","","","","","","3","F -4 3 m","F -4 2 3","216","","","","- Cd80.144 Cu17.218 Ir5.638 -","- Cd80.126 Cu17.234 Ir5.64 -","- Cd320.504 Cu68.936 Ir22.56 -","4","0.0416667","DK5085","Ghanta, Sivaprasad; Roy, Nilanjan; Jana, Partha Pratim","Crystal structures of two very similar 2×2×2 superstructures of γ-brass-related phases in ternary Ir‒Cd‒Cu system","Acta Crystallographica Section B","2020","76","1","","","10.1107/S2052520619015488","","x-ray","0.71073","MoKα","","0.0364","0.0254","","","0.0533","0.0556","","","","1.24","1.24","1.2","","","","has coordinates,has Fobs","246864","2020-10-21","18:00:00",""
"2108575","8.1928","0.0006","5.4539","0.0005","20.07","0.05","90","","91.47","0.04","90","","896","2","295","","295","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Benzocaine","4-aminobenzoic acid ethyl ester","","- C9 H11 N O2 -","- C9 H11 N O2 -","- C36 H44 N4 O8 -","4","1","","Patyk-Kaźmierczak, Ewa; Kaźmierczak, Michał","A new high-pressure benzocaine polymorph — towards understanding the molecular aggregation in crystals of an important active pharmaceutical ingredient (API)","Acta Crystallographica Section B","2020","76","1","","","10.1107/S2052520619016548","","x-ray","0.71073","MoKα","","0.1218","0.061","","","0.1485","0.1681","","","","","","0.962","","","","has coordinates,has Fobs","246904","2020-10-21","18:00:00",""
"2108576","8.24","0.03","5.4015","0.0009","19.519","0.003","90","","91.55","0.06","90","","868","3","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Benzocaine","4-aminobenzoic acid ethyl ester","","- C9 H11 N O2 -","- C9 H11 N O2 -","- C36 H44 N4 O8 -","4","1","","Patyk-Kaźmierczak, Ewa; Kaźmierczak, Michał","A new high-pressure benzocaine polymorph — towards understanding the molecular aggregation in crystals of an important active pharmaceutical ingredient (API)","Acta Crystallographica Section B","2020","76","1","","","10.1107/S2052520619016548","","x-ray","0.71073","MoKα","","0.073","0.0438","","","0.1085","0.1308","","","","","","1.163","","","","has coordinates,has Fobs","246904","2020-10-21","18:00:00",""
"2108577","6.305","0.001","5.1839","0.0004","24.94","0.08","90","","96.25","0.08","90","","810","3","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Benzocaine","4-aminobenzoic acid ethyl ester","","- C9 H11 N O2 -","- C9 H11 N O2 -","- C36 H44 N4 O8 -","4","1","","Patyk-Kaźmierczak, Ewa; Kaźmierczak, Michał","A new high-pressure benzocaine polymorph — towards understanding the molecular aggregation in crystals of an important active pharmaceutical ingredient (API)","Acta Crystallographica Section B","2020","76","1","","","10.1107/S2052520619016548","","x-ray","0.71073","MoKα","","0.0712","0.0627","","","0.1584","0.1717","","","","","","1.062","","","","has coordinates,has Fobs","246904","2020-10-21","18:00:00",""
"2108578","6.3679","0.0008","5.1671","0.0006","24.58","0.08","90","","96.25","0.06","90","","804","3","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Benzocaine","4-aminobenzoic acid ethyl ester","","- C9 H11 N O2 -","- C9 H11 N O2 -","- C36 H44 N4 O8 -","4","1","","Patyk-Kaźmierczak, Ewa; Kaźmierczak, Michał","A new high-pressure benzocaine polymorph — towards understanding the molecular aggregation in crystals of an important active pharmaceutical ingredient (API)","Acta Crystallographica Section B","2020","76","1","","","10.1107/S2052520619016548","","x-ray","0.71073","MoKα","","0.0626","0.0435","","","0.097","0.1044","","","","","","1.164","","","","has coordinates,has Fobs","246904","2020-10-21","18:00:00",""
"2108579","6.341","0.0007","5.1594","0.0005","24.52","0.06","90","","96.05","0.05","90","","798","2","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Benzocaine","4-aminobenzoic acid ethyl ester","","- C9 H11 N O2 -","- C9 H11 N O2 -","- C36 H44 N4 O8 -","4","1","","Patyk-Kaźmierczak, Ewa; Kaźmierczak, Michał","A new high-pressure benzocaine polymorph — towards understanding the molecular aggregation in crystals of an important active pharmaceutical ingredient (API)","Acta Crystallographica Section B","2020","76","1","","","10.1107/S2052520619016548","","x-ray","0.71073","MoKα","","0.0615","0.0426","","","0.1053","0.1209","","","","","","1.076","","","","has coordinates,has Fobs","246904","2020-10-21","18:00:00",""
"2108580","8.171","0.013","5.3995","0.0009","19.515","0.003","90","","92","0.04","90","","860.5","1.4","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Benzocaine","4-aminobenzoic acid ethyl ester","","- C9 H11 N O2 -","- C9 H11 N O2 -","- C36 H44 N4 O8 -","4","1","","Patyk-Kaźmierczak, Ewa; Kaźmierczak, Michał","A new high-pressure benzocaine polymorph — towards understanding the molecular aggregation in crystals of an important active pharmaceutical ingredient (API)","Acta Crystallographica Section B","2020","76","1","","","10.1107/S2052520619016548","","x-ray","0.71073","MoKα","","0.1521","0.0867","","","0.2331","0.2772","","","","","","1.102","","","","has coordinates,has Fobs","246904","2020-10-21","18:00:00",""
"2108581","6.3608","0.0008","5.183","0.0007","24.75","0.05","90","","96.66","0.05","90","","810.5","1.6","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Benzocaine","4-aminobenzoic acid ethyl ester","","- C9 H11 N O2 -","- C9 H11 N O2 -","- C36 H44 N4 O8 -","4","1","","Patyk-Kaźmierczak, Ewa; Kaźmierczak, Michał","A new high-pressure benzocaine polymorph — towards understanding the molecular aggregation in crystals of an important active pharmaceutical ingredient (API)","Acta Crystallographica Section B","2020","76","1","","","10.1107/S2052520619016548","","x-ray","0.71073","MoKα","","0.1703","0.091","","","0.2073","0.2603","","","","","","1.157","","","","has coordinates,has Fobs","246904","2020-10-21","18:00:00",""
"2108582","6.3399","0.0008","5.1789","0.0006","24.8","0.07","90","","96.58","0.06","90","","809","2","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Benzocaine","4-aminobenzoic acid ethyl ester","","- C9 H11 N O2 -","- C9 H11 N O2 -","- C36 H44 N4 O8 -","4","1","","Patyk-Kaźmierczak, Ewa; Kaźmierczak, Michał","A new high-pressure benzocaine polymorph — towards understanding the molecular aggregation in crystals of an important active pharmaceutical ingredient (API)","Acta Crystallographica Section B","2020","76","1","","","10.1107/S2052520619016548","","x-ray","0.71073","MoKα","","0.1348","0.0931","","","0.2298","0.2797","","","","","","1.164","","","","has coordinates,has Fobs","246904","2020-10-21","18:00:00",""
"2108583","11.3756","0.0003","11.5611","0.0003","14.0894","0.0004","73.533","0.002","67.176","0.003","60.845","0.003","1481.18","0.08","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C30 H44 N30 O32 V10 -","- C30 H44 N30 O32 V10 -","- C30 H44 N30 O32 V10 -","1","0.5","BM5122","Sedghiniya, Sima; Soleimannejad, Janet; Jahani, Zohreh; Davoodi, Jamshid; Janczak, Jan","Crystal engineering of an adenine‒decavanadate molecular device towards label-free chemical sensing and biological screening","Acta Crystallographica Section B","2020","76","1","","","10.1107/S2052520619016196","","","0.71073","MoKα","","0.0584","0.0385","","","0.0878","0.0964","","","","","","1","","","","has coordinates,has Fobs","247185","2020-10-21","18:00:00",""
"2108584","8.7958","0.0002","7.5909","0.0002","10.8134","0.0003","90","","104.722","0.001","90","","698.29","0.03","100","0.2","100","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","10-oxa-4-azatricyclo[5.2.1.0^{2,6}^]dec-8-ene-3,5-dione","","- C8 H7 N O3 -","- C8 H7 N O3 -","- C32 H28 N4 O12 -","4","1","","Malinska, Maura; Kieliszek, Aleksandra; Kozioł, Anna E.; Mirosław, Barbara; Woźniak, Krzysztof","Interplay between packing, dimer interaction energy and morphology in a series of tricyclic imide crystals","Acta Crystallographica Section B","2020","76","2","","","10.1107/S2052520620001304","","","0.71073","MoKα","","0.0309","0.0245","","","0.0567","0.0578","","","","","","1.28","","","","has coordinates,has Fobs","249318","2020-10-21","18:00:00",""
"2108585","8.74","0.002","10.989","0.002","9.736","0.002","90","","90.75","0.03","90","","935","0.3","100","0.2","100","0.02","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 H11 N O3 -","- C10 H11 N O3 -","- C40 H44 N4 O12 -","4","1","","Malinska, Maura; Kieliszek, Aleksandra; Kozioł, Anna E.; Mirosław, Barbara; Woźniak, Krzysztof","Interplay between packing, dimer interaction energy and morphology in a series of tricyclic imide crystals","Acta Crystallographica Section B","2020","76","2","","","10.1107/S2052520620001304","","","0.71073","MoKα","","0.0183","0.0169","","","0.0401","0.0404","","","","","","1.77","","","","has coordinates,has Fobs","249318","2020-10-21","18:00:00",""
"2108586","7.8898","0.0006","8.5729","0.0006","14.2922","0.0011","88.333","0.006","89.646","0.007","73.099","0.007","924.56","0.12","100","0.2","100","0.2","","","","","","","","4","P -1","-P 1","2","","","","- C10 H11 N O3 -","- C10 H11 N O3 -","- C40 H44 N4 O12 -","4","2","","Malinska, Maura; Kieliszek, Aleksandra; Kozioł, Anna E.; Mirosław, Barbara; Woźniak, Krzysztof","Interplay between packing, dimer interaction energy and morphology in a series of tricyclic imide crystals","Acta Crystallographica Section B","2020","76","2","","","10.1107/S2052520620001304","","","0.71073","MoKα","","0.038","0.0297","","","0.0595","0.0622","","","","","","1.328","","","","has coordinates,has Fobs","279947","2022-12-20","10:58:45",""
"2108587","11.6065","0.0004","7.3059","0.0003","20.0511","0.0008","90","","99.977","0.004","90","","1674.54","0.11","100","0.2","100","0.2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C9 H9 N O4 -","- C9 H9 N O4 -","- C72 H72 N8 O32 -","8","2","","Malinska, Maura; Kieliszek, Aleksandra; Kozioł, Anna E.; Mirosław, Barbara; Woźniak, Krzysztof","Interplay between packing, dimer interaction energy and morphology in a series of tricyclic imide crystals","Acta Crystallographica Section B","2020","76","2","","","10.1107/S2052520620001304","","","0.71073","MoKα","","0.0534","0.0359","","","0.0623","0.2423","","","","","","1.869","","","","has coordinates,has Fobs","279947","2022-12-20","10:58:45",""
"2108588","11.2998","0.0018","25.77","0.003","9.3086","0.0012","90","","111.894","0.016","90","","2515.1","0.7","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C24 H14 Cu N6 O12 -","- C24 H14 Cu N6 O12 -","- C96 H56 Cu4 N24 O48 -","4","1","","Torres, Juan F.; Bello-Vieda, Nestor J.; Macías, Mario A.; Rabelo, Renato; Lloret, Francisco; Muñoz-Castro, Alvaro; Hurtado, John J.","Intermolecular interaction energies and magnetic properties of spin-isolated multinuclear Cu^II^ complexes","Acta Crystallographica Section B","2020","76","2","","","10.1107/S2052520620001225","","","0.71073","MoKα","","0.0623","0.0485","","","0.1187","0.1331","","","","","","1.041","","","","has coordinates,has Fobs","249321","2020-10-21","18:00:00",""
"2108589","11.285","0.003","26.65","0.003","9.4293","0.0017","90","","111.31","0.02","90","","2641.9","1","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C52 H28 Cu2 N12 O24 -","- C52 H28 Cu2 N12 O24 -","- C104 H56 Cu4 N24 O48 -","2","0.5","","Torres, Juan F.; Bello-Vieda, Nestor J.; Macías, Mario A.; Rabelo, Renato; Lloret, Francisco; Muñoz-Castro, Alvaro; Hurtado, John J.","Intermolecular interaction energies and magnetic properties of spin-isolated multinuclear Cu^II^ complexes","Acta Crystallographica Section B","2020","76","2","","","10.1107/S2052520620001225","","","0.71073","MoKα","","0.0782","0.0552","","","0.1321","0.1476","","","","","","1.006","","","","has coordinates,has Fobs","249321","2020-10-21","18:00:00",""
"2108590","16.3296","0.0002","16.3759","0.0004","31.1186","0.0005","90","","90","","90","","8321.5","0.3","293","2","293.15","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","(1<i>S</i>,3<i>R</i>,4<i>S</i>,6<i>R</i>,6<i>aS</i>,7<i>R</i>, 7<i>aR</i>,8<i>R</i>,9<i>S</i>,10<i>S</i>,11<i>S</i>,11<i>aR</i>, 12<i>R</i>,12<i>aR</i>,13<i>R</i>,14<i>S</i>)-1-ethyl-4,8,9,11,11a-pentahydroxy -6,10,13-trimethoxy-3-(methoxymethyl)tetradecahydro-2<i>H</i>-3,6a,12- (epiethane[1,1,2]triyl)-7, 9-methanonaphtho[2,3-<i>b</i>]azocin-1-ium chloride monohydrate","","- C25 H44 Cl N O10 -","- C25 H44 Cl N O10 -","- C300 H528 Cl12 N12 O120 -","12","3","RM5026","Li, Han-qing; Xu, Jia-yin; Gao, Yuan-yuan; Jin, Liang; Chen, Jian-ming; Chen, Feng-zheng","Supramolecular structure, <i>in vivo</i> biological activities and molecular-docking-based potential cardiotoxic exploration of aconine hydrochloride monohydrate as a novel salt form","Acta Crystallographica Section B","2020","76","2","","","10.1107/S2052520620001250","","x-ray","0.71073","MoKα","","0.0538","0.0431","","","0.098","0.1033","","","","","","1.033","","","","has coordinates,has disorder,has Fobs","249434","2020-10-21","18:00:00",""
"2108591","10.946","0.002","12.502","0.003","13.029","0.003","70.34","0.03","79.99","0.03","73.06","0.03","1600.5","0.7","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","","","- C28 H50 Cu N6 O7 -","- C28 H50 Cu N6 O7 -","- C56 H100 Cu2 N12 O14 -","2","1","","Shin, Jong Won; Jeong, Ah Rim; Kim, Younghak; Kim, Dae-Woong; Lee, Sang-Geul; Lee, Hyosun; Moon, Dohyun","Solvent-triggered single-crystal-to-single-crystal transformation from a monomeric to polymeric copper(II) complex based on an aza macrocyclic ligand","Acta Crystallographica Section B","2020","76","2","","","10.1107/S2052520620002371","","","0.61","synchrotron","","0.0599","0.0526","","","0.1647","0.1705","","","","","","1.103","","","","has coordinates,has Fobs","249568","2020-10-21","18:00:00",""
"2108592","11.386","0.002","14.063","0.003","21.427","0.004","90","","90","","90","","3430.9","1.1","298","2","298","2","","","","","","","","5","P b c n","-P 2n 2ab","60","","","","- C30 H52 Cu N6 O6 -","- C30 H52 Cu N6 O6 -","- C120 H208 Cu4 N24 O24 -","4","0.5","","Shin, Jong Won; Jeong, Ah Rim; Kim, Younghak; Kim, Dae-Woong; Lee, Sang-Geul; Lee, Hyosun; Moon, Dohyun","Solvent-triggered single-crystal-to-single-crystal transformation from a monomeric to polymeric copper(II) complex based on an aza macrocyclic ligand","Acta Crystallographica Section B","2020","76","2","","","10.1107/S2052520620002371","","","0.61","synchrotron","","0.0795","0.0507","","","0.1639","0.1782","","","","","","1.068","","","","has coordinates,has Fobs","249568","2020-10-21","18:00:00",""
"2108593","10.2989","0.0002","14.3586","0.0003","14.5679","0.0003","115.521","0.008","103.49","0.009","100.116","0.01","1794.4","0.2","296","2","296","2","","","","","","","","3","P -1","-P 1","2","","","","- C60 H80 O46 -","- C60 H80 O46 -","- C60 H80 O46 -","1","0.5","","Balakrishnan, C.; Manonmani, M.; Rafi Ahamed, S.; Vinitha, G.; Meenakshisundaram, S. P.; Sockalingam, R. M.","Supramolecular cocrystals of O—H···O hydrogen-bonded 18-crown-6 with isophthalic acid derivatives: Hirshfeld surface analysis and third-order nonlinear optical properties","Acta Crystallographica Section B","2020","76","2","","","10.1107/S2052520620001821","","","0.71073","MoKα","","0.0648","0.0414","","","0.1106","0.1297","","","","","","1.041","","","","has coordinates,has Fobs","249569","2020-10-21","18:00:00",""
"2108594","7.5073","0.0009","8.0208","0.0009","14.723","0.0016","77.133","0.004","79.494","0.004","84.408","0.004","848.29","0.17","296","2","296","2","","","","","","","","3","P -1","-P 1","2","","","","- C30 H40 O20 -","- C30 H40 O20 -","- C30 H40 O20 -","1","0.5","","Balakrishnan, C.; Manonmani, M.; Rafi Ahamed, S.; Vinitha, G.; Meenakshisundaram, S. P.; Sockalingam, R. M.","Supramolecular cocrystals of O—H···O hydrogen-bonded 18-crown-6 with isophthalic acid derivatives: Hirshfeld surface analysis and third-order nonlinear optical properties","Acta Crystallographica Section B","2020","76","2","","","10.1107/S2052520620001821","","","0.71073","MoKα","","0.0601","0.047","","","0.1215","0.1396","","","","","","1.08","","","","has coordinates,has Fobs","249569","2020-10-21","18:00:00",""
"2108595","17.475","0.009","8.051","0.002","14.19","0.005","90","","109.91","0.05","90","","1877.1","1.4","120","0.2","120","0.2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C34 H44 Mg N6 O10 S2 -","- C34 H44 Mg N6 O10 S2 -","- C68 H88 Mg2 N12 O20 S4 -","2","0.5","RM5029","Abouhakim, Hanane; Nilsson Lill, Sten O.; Quayle, Michael J.; Norberg, Stefan T.; Hassanpour, Ali; Pask, Christopher M.","The crystal structure, morphology and mechanical properties of diaquabis(omeprazolate)magnesium dihydrate","Acta Crystallographica Section B","2020","76","2","","","10.1107/S2052520620001249","","x-ray","1.54184","CuKα","","0.2299","0.1496","","","0.3519","0.4164","","","","","","1.072","","","","has coordinates,has Fobs","249654","2020-10-21","18:00:00",""
"2108596","11.67","0.007","11.4666","0.0012","8.494","0.004","90","","106.848","0.014","90","","1087.8","0.8","300","","300","","","","100","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 H8 N4 O5 -","- C10 H8 N4 O5 -","- C40 H32 N16 O20 -","4","1","","Dudek, Marta K.; Paluch, Piotr; Pindelska, Edyta","Crystal structures of two furazidin polymorphs revealed by a joint effort of crystal structure prediction and NMR crystallography","Acta Crystallographica Section B","2020","76","3","","","10.1107/S205252062000373X","powder diffraction","x-ray","1.5405","CuKα","","","","","","0.09592","","0.04496","","0.306","","","","","","","has coordinates","250840","2020-10-21","18:00:00",""
"2108597","22.183","0.022","12.546","0.007","5.3092","0.0016","51.074","0.003","92.16","0.03","97.31","0.11","1138.5","1.4","300","","300","","","","100","","","","","4","P -1","-P 1","2","","","","- C20 H16 N8 O10 -","- C20 H16 N8 O10 -","- C40 H32 N16 O20 -","2","1","","Dudek, Marta K.; Paluch, Piotr; Pindelska, Edyta","Crystal structures of two furazidin polymorphs revealed by a joint effort of crystal structure prediction and NMR crystallography","Acta Crystallographica Section B","2020","76","3","","","10.1107/S205252062000373X","powder diffraction","x-ray","1.5405","CuKα","","","","","","0.1323","","0","","10.274","","","","","","","has coordinates,has Fobs","250840","2020-10-21","18:00:00",""
"2108598","3.82563","0.00022","6.50848","0.0002","15.2148","0.00051","89.522","0.0077","91.9447","0.0085","101.226","0.0054","371.37","0.03","298","","298","","","","","","","","","4","P -1","-P 1","2","2-monomethyl-quinacridone; Pigment Red 192","2-methyl-5,12-dihydrochino[2,3-b]acridine-7,14-dione","","- C21 H14 N2 O2 -","- C21 H14 N2 O2 -","- C21 H14 N2 O2 -","1","0.5","","Schlesinger, Carina; Hammer, Sonja M.; Gorelik, Tatiana E.; Schmidt, Martin U.","Orientational disorder of monomethyl-quinacridone investigated by Rietveld refinement, structure refinement to the pair distribution function and lattice-energy minimizations","Acta Crystallographica Section B","2020","76","3","","","10.1107/S2052520620003984","powder diffraction","","1.54056","CuKα~1~","","","","","","","","","0.515488","1.061","","","","","","","has coordinates,has Fobs","251888","2020-10-21","18:00:00",""
"2108599","6.7352","0.0004","14.8514","0.0008","23.3648","0.0013","90","","94.735","0.004","90","","2329.1","0.2","90","0.2","90","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C24 H22 F4 Si2 -","- C24 H22 F4 Si2 -","- C96 H88 F16 Si8 -","4","1","","Moliterni, Anna; Altamura, Davide; Lassandro, Rocco; Olieric, Vincent; Ferri, Gianmarco; Cardarelli, Francesco; Camposeo, Andrea; Pisignano, Dario; Anthony, John E.; Giannini, Cinzia","Synthesis, crystal structure, polymorphism and microscopic luminescence properties of anthracene derivative compounds","Acta Crystallographica Section B","2020","76","3","","","10.1107/S2052520620004424","","","1.54178","CuKα","","0.0641","0.0623","","","0.1733","0.1745","","","","","","1.05","","","","has coordinates","252088","2020-10-21","18:00:00",""
"2108600","6.905","0.0014","14.948","0.003","23.66","0.005","90","","94.82","0.03","90","","2433.5","0.9","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C24 H22 F4 Si2 -","- C24 H22 F4 Si2 -","- C96 H88 F16 Si8 -","4","1","RA5074","Moliterni, Anna; Altamura, Davide; Lassandro, Rocco; Olieric, Vincent; Ferri, Gianmarco; Cardarelli, Francesco; Camposeo, Andrea; Pisignano, Dario; Anthony, John E.; Giannini, Cinzia","Synthesis, crystal structure, polymorphism and microscopic luminescence properties of anthracene derivative compounds","Acta Crystallographica Section B","2020","76","3","","","10.1107/S2052520620004424","","x-ray","0.72932","synchrotron","","0.0739","0.048","","","0.1264","0.148","","","","","","1.019","","","","has coordinates,has Fobs","252089","2020-10-21","18:00:00",""
"2108601","8.602","0.0017","10.085","0.002","11.209","0.002","115.07","0.03","102.61","0.03","98.82","0.03","825.6","0.4","296","2","296","2","","","","","","","","3","P -1","-P 1","2","","","","- C36 H50 Si2 -","- C36 H50 Si2 -","- C36 H50 Si2 -","1","0.5","","Moliterni, Anna; Altamura, Davide; Lassandro, Rocco; Olieric, Vincent; Ferri, Gianmarco; Cardarelli, Francesco; Camposeo, Andrea; Pisignano, Dario; Anthony, John E.; Giannini, Cinzia","Synthesis, crystal structure, polymorphism and microscopic luminescence properties of anthracene derivative compounds","Acta Crystallographica Section B","2020","76","3","","","10.1107/S2052520620004424","","x-ray","0.72932","synchrotron","","0.0395","0.0386","","","0.1151","0.1162","","","","","","1.059","","","","has coordinates,has Fobs","252089","2020-10-21","18:00:00",""
"2108602","7.2923","0.0003","23.44","0.002","12.75","0.0011","90","","106.337","0.008","90","","2091.4","0.3","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C21 H20 Cl N2 O3 Re -","- C21 H20 Cl N2 O3 Re -","- C84 H80 Cl4 N8 O12 Re4 -","4","1","XK5069","Kia, Reza; Kalaghchi, Azadeh","Intra- and intermolecular interactions in a series of chlorido-tricarbonyl-diazabutadienerhenium(I) complexes: structural and theoretical studies","Acta Crystallographica Section B","2020","76","3","","","10.1107/S2052520620004333","","","1.54184","CuKα","","0.0233","0.0214","","","0.0522","0.0534","","","","","","1.043","","","","has coordinates,has Fobs","252090","2020-10-21","18:00:00",""
"2108603","8.2294","0.0004","36.355","0.002","8.1035","0.0007","90","","105.614","0.007","90","","2334.9","0.3","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C23 H24.4 Cl N2 O3 Re -","- C23 H24.4 Cl N2 O3 Re -","- C92 H97.6 Cl4 N8 O12 Re4 -","4","1","","Kia, Reza; Kalaghchi, Azadeh","Intra- and intermolecular interactions in a series of chlorido-tricarbonyl-diazabutadienerhenium(I) complexes: structural and theoretical studies","Acta Crystallographica Section B","2020","76","3","","","10.1107/S2052520620004333","","","0.71073","MoKα","","0.0713","0.0647","","","0.1072","0.1093","","","","","","1.451","","","","has coordinates,has disorder,has Fobs","252090","2020-10-21","18:00:00",""
"2108604","9.998","0.003","30.878","0.0015","8.209","0.0005","90","","98.497","0.012","90","","2506.5","0.8","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C25 H28 Cl N2 O3 Re -","- C25 H28 Cl N2 O3 Re -","- C100 H112 Cl4 N8 O12 Re4 -","4","1","","Kia, Reza; Kalaghchi, Azadeh","Intra- and intermolecular interactions in a series of chlorido-tricarbonyl-diazabutadienerhenium(I) complexes: structural and theoretical studies","Acta Crystallographica Section B","2020","76","3","","","10.1107/S2052520620004333","","","0.71073","MoKα","","0.0509","0.0365","","","0.0565","0.0596","","","","","","1.177","","","","has coordinates,has Fobs","252090","2020-10-21","18:00:00",""
"2108605","13.0248","0.0005","21.7653","0.0012","10.421","0.004","90","","90","","90","","2954.2","1.2","150","2","150","2","","","","","","","","6","P n m a","-P 2ac 2n","62","","","","- C29 H36 Cl N2 O3 Re -","- C29 H36 Cl N2 O3 Re -","- C116 H144 Cl4 N8 O12 Re4 -","4","0.5","","Kia, Reza; Kalaghchi, Azadeh","Intra- and intermolecular interactions in a series of chlorido-tricarbonyl-diazabutadienerhenium(I) complexes: structural and theoretical studies","Acta Crystallographica Section B","2020","76","3","","","10.1107/S2052520620004333","","","0.71073","MoKα","","0.0322","0.0246","","","0.0475","0.0502","","","","","","1.045","","","","has coordinates,has Fobs","252090","2020-10-21","18:00:00",""
"2108606","7.8461","0.0013","20.359","0.003","29.189","0.005","90","","94.612","0.003","90","","4647.5","1.3","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C52 H32 N8 O8 S2 Zn2 -","- C52 H32 N8 O8 S2 Zn2 -","- C208 H128 N32 O32 S8 Zn8 -","4","1","","Shi, Zhi-Qiang; Ji, Ning-Ning; Hu, Hai-Liang","A new Zn^II^ metallocryptand with unprecedented diflexure helix induced by V-shaped diimidazole building blocks","Acta Crystallographica Section B","2020","76","3","","","10.1107/S2052520620004217","","","0.71073","MoKα","","0.0577","0.0403","","","0.1133","0.1207","","","","","","1.061","","","","has coordinates,has Fobs","252091","2020-10-21","18:00:00",""
"2108607","22.486","0.002","8.8585","0.0009","8.3874","0.0008","90","","96.221","0.003","90","","1660.9","0.3","150","2","150","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C36 H58 O4 -","- C36 H58 O4 -","- C72 H116 O8 -","2","0.5","","Vadra, Nahir; Suarez, Sebastian A.; Slep, Leonardo D.; Manzano, Veronica E.; Halac, Emilia B.; Baggio, Ricardo F.; Cukiernik, Fabio D.","Synthesis and crystallographic, spectroscopic and computational characterization of 3,3',4,4'-substituted biphenyls: effects of O<i>R</i> substituents on the intra-ring torsion angle","Acta Crystallographica Section B","2020","76","3","","","10.1107/S2052520620004102","","","0.71073","MoKα","","0.1083","0.0685","","","0.133","0.1432","","","","","","1.254","","","","has coordinates,has Fobs","252092","2020-10-21","18:00:00",""
"2108608","8.554","0.002","8.6844","0.0017","9.81","0.003","100.26","0.02","109.1","0.03","100.53","0.02","654.5","0.3","294","2","294","2","","","","","","","","3","P -1","-P 1","2","","","","- C28 H38 O6 -","- C28 H38 O6 -","- C28 H38 O6 -","1","0.5","","Vadra, Nahir; Suarez, Sebastian A.; Slep, Leonardo D.; Manzano, Veronica E.; Halac, Emilia B.; Baggio, Ricardo F.; Cukiernik, Fabio D.","Synthesis and crystallographic, spectroscopic and computational characterization of 3,3',4,4'-substituted biphenyls: effects of O<i>R</i> substituents on the intra-ring torsion angle","Acta Crystallographica Section B","2020","76","3","","","10.1107/S2052520620004102","","","0.71073","MoKα","","0.1305","0.0693","","","0.1457","0.1826","","","","","","0.986","","","","has coordinates,has Fobs","252092","2020-10-21","18:00:00",""
"2108609","11.304","0.002","10.064","0.002","14.496","0.003","90","","107.822","0.01","90","","1570","0.5","150","2","150","2","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C18 H18 O6 -","- C18 H18 O6 -","- C72 H72 O24 -","4","2","","Vadra, Nahir; Suarez, Sebastian A.; Slep, Leonardo D.; Manzano, Veronica E.; Halac, Emilia B.; Baggio, Ricardo F.; Cukiernik, Fabio D.","Synthesis and crystallographic, spectroscopic and computational characterization of 3,3',4,4'-substituted biphenyls: effects of O<i>R</i> substituents on the intra-ring torsion angle","Acta Crystallographica Section B","2020","76","3","","","10.1107/S2052520620004102","","","0.71073","MoKα","","0.0815","0.063","","","0.1641","0.1786","","","","","","1.029","","","","has coordinates,has Fobs","252092","2020-10-21","18:00:00",""
"2108610","13.1","0.0007","7.6709","0.0003","15.2881","0.0007","90","","110.181","0.005","90","","1441.97","0.12","294","2","294","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C16 H18 O4 -","- C16 H18 O4 -","- C64 H72 O16 -","4","1","","Vadra, Nahir; Suarez, Sebastian A.; Slep, Leonardo D.; Manzano, Veronica E.; Halac, Emilia B.; Baggio, Ricardo F.; Cukiernik, Fabio D.","Synthesis and crystallographic, spectroscopic and computational characterization of 3,3',4,4'-substituted biphenyls: effects of O<i>R</i> substituents on the intra-ring torsion angle","Acta Crystallographica Section B","2020","76","3","","","10.1107/S2052520620004102","","","0.71073","MoKα","","0.0936","0.0499","","","0.1135","0.1321","","","","","","1.024","","","","has coordinates,has Fobs","252092","2020-10-21","18:00:00",""
"2108611","9.8106","0.0001","10.5345","0.0001","10.4312","0.0001","90","","91.787","0.001","90","","1077.54","0.018","100","2","100","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","4-Methyl-3-[(tetrahydro-2H-pyran-2-yl) oxy] thiazole-2(3H)-thione","","- C9 H13 N O2 S2 -","- C9 H13 N O2 S2 -","- C36 H52 N4 O8 S8 -","4","1","","Vénosová, Barbora; Koziskova, Julia; Kožíšek, Jozef; Herich, Peter; Lušpai, Karol; Petricek, Vaclav; Hartung, Jens; Müller, Mike; Hübschle, Christian B.; van Smaalen, Sander; Bucinsky, Lukas","Charge density of 4-methyl-3-[(tetrahydro-2<i>H</i>-pyran-2-yl)oxy]thiazole-2(3<i>H</i>)-thione. A comprehensive multipole refinement, maximum entropy method and density functional theory study","Acta Crystallographica Section B","2020","76","3","","","10.1107/S2052520620005533","","","0.56083","AgKα","","0.041","0.014","","","","0.017","","","","","","1.865","","","","has coordinates","252272","2020-10-21","18:00:00",""
"2108612","5.696","0.0001","5.696","0.0001","31.6796","0.0002","90","","90","","90","","1027.83","0.03","295","","295","","","","","","","","","3","I -4 c 2","I -4 -2c","120","","","","- Mo O6 Pr2 -","- Mo O6 Pr2 -","- Mo8 O48 Pr16 -","8","0.5","","Voronkova, Valentina I.; Antipin, Alexander M.; Sorokin, Timofei A.; Novikova, Nataliya E.; Kharitonova, Elena P.; Orlova, Ekaterina I.; Kvartalov, Vladimir B.; Presniakov, Mikhail Yu.; Bondarenko, Vladimir I.; Vasiliev, Alexander L.; Sorokina, Nataliya I.","Synthesis, structure and properties of layered Pr~2~MoO~6~-based oxymolybdates doped with Mg","Acta Crystallographica Section B","2020","76","3","","","10.1107/S2052520620005740","","x-ray","0.71073","MoKα","","0.0093","0.009","","","0.0132","0.0134","","","","1.07","1.07","1.07","","","","has coordinates,has Fobs","252309","2020-10-21","18:00:00",""
"2108613","5.6979","0.0001","5.6979","0.0001","31.7012","0.0002","90","","90","","90","","1029.21","0.03","295","0.1","295","","","","","","","","","4","I -4 c 2","I -4 -2c","120","","","","- Mg0.026 Mo0.974 O5.94 Pr2 -","- Mg0.026 Mo0.974 O5.94 Pr2 -","- Mg0.208 Mo7.792 O47.52 Pr16 -","8","0.5","","Voronkova, Valentina I.; Antipin, Alexander M.; Sorokin, Timofei A.; Novikova, Nataliya E.; Kharitonova, Elena P.; Orlova, Ekaterina I.; Kvartalov, Vladimir B.; Presniakov, Mikhail Yu.; Bondarenko, Vladimir I.; Vasiliev, Alexander L.; Sorokina, Nataliya I.","Synthesis, structure and properties of layered Pr~2~MoO~6~-based oxymolybdates doped with Mg","Acta Crystallographica Section B","2020","76","3","","","10.1107/S2052520620005740","","x-ray","0.71073","MoKα","","0.0361","0.0114","","","0.0136","0.016","","","","1.17","1.17","1","","","","has coordinates,has Fobs","252309","2020-10-21","18:00:00",""
"2108614","5.027","0.0008","14.047","0.002","9.263","0.001","90","","102.29","0.01","90","","639.11","0.15","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","potassium copper aluminium phosphate","potassium copper aluminium bis(phosphate)","","- Al Cu K O8 P2 -","- Al Cu K O8 P2 -","- Al4 Cu4 K4 O32 P8 -","4","1","","Yakubovich, Olga; Kiriukhina, Galina; Shvanskaya, Larisa; Volkov, Anatoliy; Dimitrova, Olga","Joint crystallization of KCuAl[PO~4~]~2~ and K(Al,Zn)~2~[(P,Si)O~4~]~2~: crystal chemistry and mechanism of formation of phosphate-silicate epitaxial heterostructure","Acta Crystallographica Section B","2020","76","3","","","10.1107/S2052520620005715","","","0.71073","MoKα","","0.0556","0.0485","","","0.0905","0.093","","","","","","1.229","","","","has coordinates,has Fobs","252310","2020-10-21","18:00:00",""
"2108615","13.234","0.001","13.121","0.001","8.6581","0.0008","90","","100.14","0.01","90","","1479.9","0.2","293","2","293","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","potassium zinc aluminium phosphate-silicate","potassium zinc aluminium bis(phosphate-silicate)","","- Al3 K2 O16 P3 Si Zn -","- Al3 K2 O16 P3 Si Zn -","- Al12 K8 O64 P12 Si4 Zn4 -","4","0.5","","Yakubovich, Olga; Kiriukhina, Galina; Shvanskaya, Larisa; Volkov, Anatoliy; Dimitrova, Olga","Joint crystallization of KCuAl[PO~4~]~2~ and K(Al,Zn)~2~[(P,Si)O~4~]~2~: crystal chemistry and mechanism of formation of phosphate-silicate epitaxial heterostructure","Acta Crystallographica Section B","2020","76","3","","","10.1107/S2052520620005715","","","0.71073","MoKα","","0.0689","0.0588","","","0.0928","0.096","","","","","","1.293","","","","has coordinates,has Fobs","252310","2020-10-21","18:00:00",""
"2108616","17.3785","0.0009","15.9864","0.0008","13.5477","0.001","90","","90","","90","","3763.8","0.4","293","5","293","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- Ca2 H14 O23 P2 U3 -","- Ca2 H14 O23 P2 U3 -","- Ca16 H112 O184 P16 U24 -","8","1","","Plášil, Jakub; Kiefer, Boris; Ghazisaeed, Seyedat; Philippo, Simon","Hydrogen bonding in the crystal structure of phurcalite, Ca~2~[(UO~2~)~3~O~2~(PO~4~)~2~]·7H~2~O: single-crystal X-ray study and TORQUE calculations","Acta Crystallographica Section B","2020","76","3","","","10.1107/S2052520620005739","","x-ray","0.71073","MoKα","","0.0803","0.042","","","0.0647","0.0742","","","","1.31","1.31","1.22","","","","has coordinates,has Fobs","252370","2020-10-21","18:00:00",""
"2108617","19.8621","0.0006","19.8621","0.0006","19.8621","0.0006","90","","90","","90","","7835.7","0.4","296","2","296","2","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","","","- Ga105.3 Mg69.48 Ni48 -","- Ga105.296 Mg69.48 Ni48 -","- Ga210.592 Mg138.96 Ni96 -","2","0.0104167","","Pavlyuk, Nazar; Dmytriv, Grygoriy; Pavlyuk, Volodymyr; Rozdzynska-Kielbik, Beata; Cichowicz, Grzegorz; Cyranski, Michał K.; Chumak, Ihor; Ehrenberg, Helmut","New cubic cluster phases in the Mg‒Ni‒Ga system","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006423","","","0.71073","MoKα","","0.0519","0.0303","","","0.0697","0.0779","","","","","","1.055","","","","has coordinates,has Fobs","254052","2020-10-21","18:00:00",""
"2108618","11.4886","0.0017","11.4886","0.0017","11.4886","0.0017","90","","90","","90","","1516.4","0.4","293","2","293","2","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","","","- Ga8 Mg24 Ni16 -","- Ga8 Mg24 Ni16 -","- Ga16 Mg48 Ni32 -","2","0.0104167","","Pavlyuk, Nazar; Dmytriv, Grygoriy; Pavlyuk, Volodymyr; Rozdzynska-Kielbik, Beata; Cichowicz, Grzegorz; Cyranski, Michał K.; Chumak, Ihor; Ehrenberg, Helmut","New cubic cluster phases in the Mg‒Ni‒Ga system","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006423","","","0.71073","MoKα","","0.0202","0.018","","","0.0421","0.0426","","","","","","1.468","","","","has coordinates,has Fobs","254052","2020-10-21","18:00:00",""
"2108619","9.8441","0.0008","10.8561","0.0009","13.5205","0.0012","90","","96.728","0.002","90","","1435","0.2","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C13 H22 N2 O5 -","- C13 H22 N2 O5 -","- C52 H88 N8 O20 -","4","1","","Li, Zihan; Yang, Pengpeng; Liu, Haodong; Liu, Jun; Zhu, Sha; Li, Xiaojie; Zhuang, Wei; Wu, Jinglan; Ying, Hanjie","Crystal forms and phase transformation of 1,5-pentanediamine-terephthalate: a bio-based nylon 5T monomer","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006265","","","0.71073","MoKα","","0.0695","0.0457","","","0.119","0.136","","","","","","1.022","","","","has coordinates,has Fobs","254053","2020-10-21","18:00:00",""
"2108620","8.2881","0.0009","9.5302","0.0008","10.6708","0.0011","113.46","0.004","105.99","0.003","99.162","0.002","707.87","0.13","298","2","298","2","","","","","","","","4","P -1","-P 1","2","","","","- C13 H20 N2 O4 -","- C13 H20 N2 O4 -","- C26 H40 N4 O8 -","2","1","","Li, Zihan; Yang, Pengpeng; Liu, Haodong; Liu, Jun; Zhu, Sha; Li, Xiaojie; Zhuang, Wei; Wu, Jinglan; Ying, Hanjie","Crystal forms and phase transformation of 1,5-pentanediamine-terephthalate: a bio-based nylon 5T monomer","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006265","","","0.71073","MoKα","","0.1039","0.0548","","","0.1197","0.1388","","","","","","1.037","","","","has coordinates,has Fobs","254053","2020-10-21","18:00:00",""
"2108621","10.1294","0.0007","12.2011","0.0009","14.243","0.0011","82.035","0.004","74.232","0.003","79.373","0.003","1657.7","0.2","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","Diaqua-bis(pyridine-2-carboxamide-N,O)-nickel(ii) bis(2,6-pyridinedicarboxylato)-nickel(ii) 4.67-hydrate","","- C26 H31.34 N6 Ni2 O16.67 -","- C26 H31.34 N6 Ni2 O16.67 -","- C52 H62.68 N12 Ni4 O33.34 -","2","1","","Chahkandi, Mohammad; Keivanloo Shahrestanaki, Abolfazl; Mirzaei, Masoud; Nawaz Tahir, Muhammad; Mague, Joel T.","Crystal and molecular structure of [Ni{2-H~2~NC(=O)C~5~H~4~N}~2~(H~2~O)~2~][Ni{2,6-(O~2~C)~2~C~5~H~3~N}~2~]·4.67H~2~O; DFT studies on hydrogen bonding energies in the crystal","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006472","","","0.71073","MoKα","","0.0612","0.0406","","","0.1015","0.1126","","","","","","1.025","","","","has coordinates,has Fobs","254171","2020-10-21","18:00:00",""
"2108622","13.7828","0.0009","13.7828","0.0009","7.3148","0.0005","90","","90","","120","","1203.39","0.14","80","1","80","1","","","","","","","","6","P 63/m","-P 6c","176","","","","- C3 H18 F9 Gd O18 S3 -","- C3 H18 F9 Gd O18 S3 -","- C6 H36 F18 Gd2 O36 S6 -","2","0.166667","","Janicki, Rafał; Starynowicz, Przemysław","Analysis of charge density in nonaaquagadolinium(III) trifluoromethanesulfonate ‒ insight into Gd^III^—OH~2~ bonding","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006903","","x-ray","0.71073","MoKα","","0.012","0.009","","","","0.023","","","","","","1.837","","","","has coordinates","254172","2020-10-21","18:00:00",""
"2108623","15.0062","0.0003","8.582","0.0001","13.3243","0.0003","89.984","0.002","91.447","0.002","90.002","0.001","1715.4","0.06","100","","100","","","","","","","","","5","P -1","-P 1","2","","","","- C23 H16 Ag2 N3 S16 -","- C23 H16 Ag2 N3 S16 -","- C46 H32 Ag4 N6 S32 -","2","1","","Foury-Leylekian, Pascale; Ilakovac, Vita; Fertey, Pierre; Baledent, Victor; Milat, Ognjen; Miyagawa, Kazuya; Kanoda, Kazushi; Hiramatsu, Takaaki; Yoshida, Yukihiro; Saito, Gunzi; Alemany, Pere; Canadell, Enric; Tomic, Silvia; Pouget, Jean-Paul","New insights into the structural properties of κ-(BEDT-TTF)~2~Ag~2~(CN)~3~ spin liquid","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620005545","","x-ray","0.6717","synchrotron","","0.0564","0.0451","","","0.0734","0.075","","","","2.82","2.82","2.54","","","","has coordinates,has Fobs","254173","2020-10-21","18:00:00",""
"2108624","15.0831","0.0003","8.6447","0.0001","13.4755","0.0003","90.012","0.002","91.364","0.002","89.998","0.001","1756.56","0.06","293","","293","","","","","","","","","5","P -1","-P 1","2","","","","- C23 H16 Ag2 N3 S16 -","- C23 H16 Ag2 N3 S16 -","- C46 H32 Ag4 N6 S32 -","2","1","","Foury-Leylekian, Pascale; Ilakovac, Vita; Fertey, Pierre; Baledent, Victor; Milat, Ognjen; Miyagawa, Kazuya; Kanoda, Kazushi; Hiramatsu, Takaaki; Yoshida, Yukihiro; Saito, Gunzi; Alemany, Pere; Canadell, Enric; Tomic, Silvia; Pouget, Jean-Paul","New insights into the structural properties of κ-(BEDT-TTF)~2~Ag~2~(CN)~3~ spin liquid","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620005545","","x-ray","0.6717","synchrotron","","0.0577","0.047","","","0.0656","0.0672","","","","2.67","2.67","2.41","","","","has coordinates,has Fobs","254173","2020-10-21","18:00:00",""
"2108625","8.21","0.004","6.33","0.002","17.277","0.009","90","","102.41","0.019","90","","876.9","0.7","100","","100","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C22 H17 F4 N O -","- C22 H17 F4 N O -","- C44 H34 F8 N2 O2 -","2","1","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71073","MoKα","","0.0601","0.0514","","","","0.1441","","","","","","1.127","","","","has coordinates,has Fobs","254276","2020-10-21","18:00:00",""
"2108626","9.705","0.003","13.476","0.003","13.843","0.004","90","","101.159","0.011","90","","1776.2","0.9","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H17 F4 N O -","- C22 H17 F4 N O -","- C88 H68 F16 N4 O4 -","4","1","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71075","MoKα","","0.0667","0.0487","","","","0.1347","","","","","","1.07","","","","has coordinates,has Fobs","254276","2020-10-21","18:00:00",""
"2108627","9.642","0.002","13.292","0.002","13.931","0.003","90","","99.89","0.009","90","","1758.9","0.6","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H17 F4 N O -","- C22 H17 F4 N O -","- C88 H68 F16 N4 O4 -","4","1","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71073","MoKα","","0.0408","0.0372","","","","0.1099","","","","","","1.11","","","","has coordinates,has Fobs","254276","2020-10-21","18:00:00",""
"2108628","8.317","0.003","6.0774","0.0019","17.513","0.006","90","","103.095","0.013","90","","862.2","0.5","100","","100","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C22 H17 F4 N O -","- C22 H17 F4 N O -","- C44 H34 F8 N2 O2 -","2","1","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71073","MoKα","","0.0453","0.0448","","","","0.1219","","","","","","1.056","","","","has coordinates,has Fobs","254276","2020-10-21","18:00:00",""
"2108629","13.366","0.0013","11.6008","0.001","30.052","0.003","90","","130.787","0.003","90","","3528.1","0.6","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H17 F4 N O -","- C22 H17 F4 N O -","- C176 H136 F32 N8 O8 -","8","2","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71073","MoKα","","0.048","0.0403","","","","0.1037","","","","","","1.054","","","","has coordinates,has Fobs","254276","2020-10-21","18:00:00",""
"2108630","22.323","0.008","13.499","0.005","11.828","0.005","90","","98.459","0.017","90","","3525","2","100","","100","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C22 H17 F4 N O -","- C22 H17 F4 N O -","- C176 H136 F32 N8 O8 -","8","1","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71073","MoKα","","0.094","0.0567","","","","0.1371","","","","","","0.953","","","","has coordinates,has Fobs","254276","2020-10-21","18:00:00",""
"2108631","36.448","0.011","6.1171","0.0018","16.087","0.004","90","","102.193","0.007","90","","3505.8","1.7","100","","100","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C22 H17 F4 N O -","- C22 H17 F4 N O -","- C176 H136 F32 N8 O8 -","8","1","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71073","MoKα","","0.0831","0.0524","","","","0.1454","","","","","","1.048","","","","has coordinates,has Fobs","254276","2020-10-21","18:00:00",""
"2108632","16.559","0.002","17.595","0.002","6.1048","0.0009","90","","90","","90","","1778.7","0.4","100","","100","","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C22 H17 F4 N O -","- C22 H17 F4 N O -","- C88 H68 F16 N4 O4 -","4","1","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71073","MoKα","","0.0496","0.0438","","","","0.1058","","","","","","1.073","","","","has coordinates,has Fobs","254276","2020-10-21","18:00:00",""
"2108633","9.445","0.006","21.293","0.011","9.59","0.006","90","","112.96","0.02","90","","1775.9","1.8","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H17 F4 N O -","- C22 H17 F4 N O -","- C88 H68 F16 N4 O4 -","4","1","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71073","MoKα","","0.0848","0.0717","","","","0.2162","","","","","","1.08","","","","has coordinates,has Fobs","254276","2020-10-21","18:00:00",""
"2108634","36.079","0.004","6.2372","0.0006","16.051","0.002","90","","104.627","0.006","90","","3494.9","0.7","100","","100","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C22 H17 F4 N O -","- C22 H17 F4 N O -","- C176 H136 F32 N8 O8 -","8","1","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71073","MoKα","","0.0477","0.0431","","","","0.1145","","","","","","1.045","","","","has coordinates,has Fobs","254276","2020-10-21","18:00:00",""
"2108635","17.468","0.003","6.2025","0.001","16.338","0.003","90","","92.208","0.009","90","","1768.8","0.5","100","","100","","","","","","","","","5","P 1 c 1","P -2yc","7","","","","- C22 H17 F4 N O -","- C22 H17 F4 N O -","- C88 H68 F16 N4 O4 -","4","2","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71073","MoKα","","0.104","0.087","","","","0.235","","","","","","1.044","","","","has coordinates,has Fobs","254276","2020-10-21","18:00:00",""
"2108636","18.194","0.006","6.147","0.002","16.182","0.005","90","","104.903","0.011","90","","1748.9","1","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H17 F4 N O -","- C22 H17 F4 N O -","- C88 H68 F16 N4 O4 -","4","1","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71075","MoKα","","0.0982","0.0658","","","","0.1916","","","","","","1.072","","","","has coordinates","254276","2020-10-21","18:00:00",""
"2108637","7.6714","0.0011","7.1287","0.0009","16.428","0.002","90","","100.298","0.006","90","","883.9","0.2","100","","100","","","","","","","","","5","P 1 n 1","P -2yac","7","","","","- C22 H17 F4 N O -","- C22 H17 F4 N O -","- C44 H34 F8 N2 O2 -","2","1","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71073","MoKα","","0.0444","0.0386","","","","0.0949","","","","","","1.098","","","","has coordinates,has Fobs","254276","2020-10-21","18:00:00",""
"2108638","16.643","0.003","6.1042","0.001","35.217","0.007","90","","90","","90","","3577.8","1.1","100","","100","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C22 H17 F4 N O -","- C22 H17 F4 N O -","- C176 H136 F32 N8 O8 -","8","1","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71073","MoKα","","0.1309","0.0901","","","","0.2574","","","","","","1.144","","","","has coordinates,has disorder,has Fobs","254276","2020-10-21","18:00:00",""
"2108639","12.287","0.002","11.3169","0.0016","22.191","0.004","90","","145.954","0.006","90","","1727.5","0.6","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H17 F4 N O -","- C22 H17 F4 N O -","- C88 H68 F16 N4 O4 -","4","1","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71073","MoKα","","0.0469","0.0402","","","","0.106","","","","","","1.048","","","","has coordinates,has Fobs","254276","2020-10-21","18:00:00",""
"2108640","12.947","0.003","10.4113","0.0018","22.59","0.005","90","","145.306","0.01","90","","1733.2","0.8","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H17 F4 N O -","- C22 H17 F4 N O -","- C88 H68 F16 N4 O4 -","4","1","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71073","MoKα","","0.0439","0.0404","","","","0.1141","","","","","","1.053","","","","has coordinates,has Fobs","254276","2020-10-21","18:00:00",""
"2108641","11.137","0.0001","11.8983","0.0002","15.127","","73.675","0.012","71.73","0.013","72.936","0.011","1779.74","0.17","100","","100","","","","","","","","","5","P -1","-P 1","2","","","","- C22 H17 F4 N O -","- C22 H17 F4 N O -","- C88 H68 F16 N4 O4 -","4","2","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71073","MoKα","","0.0529","0.0427","","","","0.1187","","","","","","1.047","","","","has coordinates","254276","2020-10-21","18:00:00",""
"2108642","10.6975","0.0007","13.2186","0.0004","13.6339","0.0002","68.667","0.014","80.428","0.018","81.09","0.02","1761.4","0.2","100","","100","","","","","","","","","5","P -1","-P 1","2","","","","- C22 H17 F4 N O -","- C22 H17 F4 N O -","- C88 H68 F16 N4 O4 -","4","2","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71073","MoKα","","0.0506","0.0407","","","","0.107","","","","","","1.045","","","","has coordinates,has Fobs","254276","2020-10-21","18:00:00",""
"2108643","11.322","0.002","12.437","0.002","20.012","0.003","90","","140.922","0.008","90","","1776.4","0.6","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H17 F4 N O -","- C22 H17 F4 N O -","- C88 H68 F16 N4 O4 -","4","1","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71073","MoKα","","0.0704","0.0549","","","","0.1459","","","","","","1.076","","","","has coordinates,has Fobs","254276","2020-10-21","18:00:00",""
"2108644","10.3744","0.0014","16.379","0.002","19.851","0.003","90","","90","","90","","3373.1","0.8","100","","100","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C22 H21 N O -","- C22 H21 N O -","- C176 H168 N8 O8 -","8","1","","Singla, Labhini; Yadav, Hare Ram; Roy Choudhury, Angshuman","Evaluation of fluorine-mediated intermolecular interactions in tetrafluorinated tetrahydroisoquinoline derivatives: synthesis and computational studies","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620006873","","","0.71073","MoKα","","0.0497","0.0359","","","","0.0891","","","","","","1.017","","","","has coordinates,has Fobs","254276","2020-10-21","18:00:00",""
"2108645","15.5993","0.0008","49.062","0.002","15.6099","0.0008","90","","119.896","0.002","90","","10357","0.9","100","2","100","","","","","","","","","4","B 1 21 1","P 2yb (1/2*x,y,-1/2*x+z)","4","","","","- C21 H16 N2 O4 -","- C21 H16 N2 O4 -","- C504 H384 N48 O96 -","24","6","DK5096","Nespolo, Massimo; Smaha, Rebecca W.; Parkin, Sean","Zero-obliquity twin lattice quasi-symmetry threefold twinning in 1-{(<i>R</i>)-1-[(3-oxo-2-isoindolinoyl)methyl]-2-propenyl}-5-methyl-2,3-indolinedione","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620008021","","x-ray","1.54178","CuKα","","0.0497","0.044","","","0.1138","0.1211","","","","","","1.08","","","","has coordinates,has Fobs","254334","2020-10-21","18:00:00",""
"2108646","7.2386","0.0003","9.3412","0.0003","11.1013","0.0004","90","","103.224","0.001","90","","730.73","0.05","296","2","296","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Al3 B4 O12 Sm -","- Al3 B4 O12 Sm -","- Al12 B16 O48 Sm4 -","4","0.5","","Oreshonkov, A. S.; Shestakov, N. P.; Molokeev, M. S.; Aleksandrovsky, A. S.; Gudim, I. A.; Temerov, V. L.; Adichtchev, S. V.; Pugachev, A. M.; Nemtsev, I. V.; Pogoreltsev, E. I.; Denisenko, Y. G.","Monoclinic SmAl~3~(BO~3~)~4~: synthesis, structural and spectroscopic properties","Acta Crystallographica Section B","2020","76","4","","","10.1107/S2052520620008781","","","0.71073","MoKα","","0.0261","0.0259","","","0.063","0.0631","","","","","","1.202","","","","has coordinates,has Fobs","254506","2020-10-21","18:00:00",""
"2108647","7.20378","0.00002","15.57492","0.00005","8.63406","0.00003","90","","90","","90","","968.727","0.005","295","","295","","","","","","","","","4","P n m a","-P 2ac 2n","62","","Dieuropium tricalcium tetraborate","","- B4 Ca3 Eu2 O12 -","- B4 Ca2.9999 Eu2.0001 O12 -","- B16 Ca11.9996 Eu8.0004 O48 -","4","0.5","","Kosyl, Katarzyna M.; Paszkowicz, Wojciech; Shekhovtsov, Alexey N.; Kosmyna, Miron B.; Antonowicz, Jerzy; Olczak, Adam; Fitch, Andrew N.","Variation of cation distribution with temperature and its consequences on thermal expansion for Ca~3~Eu~2~(BO~3~)~4~","Acta Crystallographica Section B","2020","76","4","554","562","10.1107/S2052520620006757","powder diffraction","","0.400218","synchrotron","","","","","","","","","6.735","4.809","","","","","","","has coordinates","255153","2020-10-21","18:00:00",""
"2108648","9.3914","0.001","12.3034","0.001","3.0697","0.0006","90","","90","","90","","354.69","0.08","293","","293","","","","","","","","","4","P b a m","-P 2 2ab","55","","","","- B Fe2.654 Mg0.346 O5 -","- B Fe2.65 Mg0.35 O5 -","- B4 Fe10.6 Mg1.4 O20 -","4","0.5","RA5077","Biryukov, Yaroslav P.; Zinnatullin, Almaz L.; Bubnova, Rimma S.; Vagizov, Farit G.; Shablinskii, Andrey P.; Filatov, Stanislav K.; Shilovskikh, Vladimir V.; Pekov, Igor V.","Investigation of thermal behavior of mixed-valent iron borates vonsenite and hulsite containing [O<i>M</i>~4~]<i>^n^</i>^+^ and [O<i>M</i>~5~]<i>^n^</i>^+^ oxocentred polyhedra by <i>in situ</i> high-temperature Mössbauer spectroscopy, X-ray diffraction and thermal analysis","Acta Crystallographica Section B","2020","76","4","543","553","10.1107/S2052520620006538","","x-ray","0.71069","MoKα","","0.0452","0.0362","","","0.0376","0.0388","","","","1.82","1.82","1.66","","","","has coordinates","255154","2020-10-21","18:00:00",""
"2108649","9.425","0.001","12.3528","0.001","3.0799","0.0006","90","","90","","90","","358.58","0.08","400","","400","","","","","","","","","4","P b a m","-P 2 2ab","55","","","","- B Fe2.654 Mg0.346 O5 -","- B Fe2.6544 Mg0.3456 O5 -","- B4 Fe10.6176 Mg1.3824 O20 -","4","0.5","RA5077","Biryukov, Yaroslav P.; Zinnatullin, Almaz L.; Bubnova, Rimma S.; Vagizov, Farit G.; Shablinskii, Andrey P.; Filatov, Stanislav K.; Shilovskikh, Vladimir V.; Pekov, Igor V.","Investigation of thermal behavior of mixed-valent iron borates vonsenite and hulsite containing [O<i>M</i>~4~]<i>^n^</i>^+^ and [O<i>M</i>~5~]<i>^n^</i>^+^ oxocentred polyhedra by <i>in situ</i> high-temperature Mössbauer spectroscopy, X-ray diffraction and thermal analysis","Acta Crystallographica Section B","2020","76","4","543","553","10.1107/S2052520620006538","","x-ray","0.71069","MoKα","","0.0347","0.029","","","0.0316","0.0324","","","","1.6","1.6","1.48","","","","has coordinates","255154","2020-10-21","18:00:00",""
"2108650","6.30238","0.00004","9.05654","0.00005","11.22025","0.0001","90","","105.969","0.0005","90","","615.714","0.008","175","","175","","","","10","","","","","4","P 1 21/c 1","-P 2ybc","14","dimethyl sulfoxide dihydrate","hexadeutero-dimethyl sulfoxide dideuterate","","- C2 D10 O3 S -","- C2 D10 O3 S -","- C8 D40 O12 S4 -","4","1","","Fortes, A. D.; Ponsonby, J.; Kirichek, O.; García-Sakai, V.","On the crystal structures and phase transitions of hydrates in the binary dimethyl sulfoxide‒water system","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620008999","powder diffraction","neutron","","whitebeam","","","","","","","","0.0735","","1.7","","","","","","","has coordinates","255312","2020-10-21","18:00:00",""
"2108651","10.266194","0.00003","7.01113","0.000021","10.068968","0.000029","90","","101.503","0.0002","90","","710.183","0.004","195","","195","","","","10","","","","","4","P 1 21/c 1","-P 2ybc","14","dimethyl sulfoxide trihydrate","hexadeutero-dimethyl sulfoxide trideuterate","","- C2 D12 O4 S -","- C2 D12 O4 S -","- C8 D48 O16 S4 -","4","1","","Fortes, A. D.; Ponsonby, J.; Kirichek, O.; García-Sakai, V.","On the crystal structures and phase transitions of hydrates in the binary dimethyl sulfoxide‒water system","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620008999","powder diffraction","neutron","","whitebeam","","","","","","","","0.0824","","1.39","","","","","","","has coordinates","255312","2020-10-21","18:00:00",""
"2108652","5.6035","0.0005","5.6035","0.0005","5.6035","0.0005","90","","90","","90","","175.95","0.03","293","2","193","2","","","","","","","","2","F m -3 m","-F 4 2 3","225","","","","- Cl Na -","- Cl Na -","- Cl4 Na4 -","4","0.0208333","","Tsirelson, Vladimir; Stash, Adam","Orbital-free quantum crystallography: view on forces in crystals","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620009178","","","0.71073","MoKα","","0.0152","0.0152","","","0.0347","0.0347","","","","","","0.718","","","","has coordinates,has Fobs","255582","2020-10-21","18:00:00",""
"2108653","19.1124","0.0003","19.1124","0.0003","34.4165","0.0006","90","","90","","90","","12571.8","0.4","","","","","","","","","","","","3","I 41/a :2","-I 4ad","88","","","","- F120 Ga20 K60 -","- F120 Ga20 K60 -","- F480 Ga80 K240 -","4","0.25","","King, Graham","New examples of non-cooperative octahedral tilting in a double perovskite: phase transitions in K~3~GaF~6~","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620009695","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","255583","2020-10-21","18:00:00",""
"2108654","13.6088","0.0004","13.6088","0.0004","8.6764","0.0003","90","","90","","90","","1606.86","0.09","","","","","","","","","","","","3","I 4/m","-I 4","87","","","","- F30 Ga5 K15 -","- F30 Ga5 K15 -","- F60 Ga10 K30 -","2","0.125","","King, Graham","New examples of non-cooperative octahedral tilting in a double perovskite: phase transitions in K~3~GaF~6~","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620009695","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","255583","2020-10-21","18:00:00",""
"2108655","8.6649","0.0001","8.6649","0.0001","8.6649","0.0001","90","","90","","90","","650.565","0.013","","","","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","","","- F6 Ga K3 -","- F6 Ga K3 -","- F24 Ga4 K12 -","4","0.0208333","","King, Graham","New examples of non-cooperative octahedral tilting in a double perovskite: phase transitions in K~3~GaF~6~","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620009695","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","255583","2020-10-21","18:00:00",""
"2108656","15.366","0.002","16.035","0.002","14.327","0.001","90","","91.21","0.01","90","","3529.3","0.7","293","2","293","2","","","","","","","","7","C 1 2 1","C 2y","5","","","","- C29 H20 Br3 Mn O4 P2 S -","- C29 H20 Br3 Mn O4 P2 S -","- C116 H80 Br12 Mn4 O16 P8 S4 -","4","1","","Van der Maelen, Juan F.; Ceroni, Mario; Ruiz, Javier","The X-ray constrained wavefunction of the [Mn(CO)~4~{(C~6~H~5~)~2~P-S-C(Br~2~)-P(C~6~H~5~)~2~}]Br complex: a theoretical and experimental study of dihalogen bonds and other noncovalent interactions","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620009889","","x-ray","0.71073","MoKα","","0.084","0.0463","","","0.1149","0.1266","","","","","","0.992","","","","has coordinates,has Fobs","255736","2020-10-21","18:00:00",""
"2108657","21.91","0.02","21.91","0.02","25.44","0.03","90","","90","","90","","12212","2","100","","100","","","","","","","","","4","I 4 2 2","I 4 2","97","","","","- C260 H264 N24 O40 -","- C260 H264 N24 O40 -","- C520 H528 N48 O80 -","2","0.125","LO5072","Gilski, Miroslaw; Bernatowicz, Piotr; Sakowicz, Arkadiusz; Szymański, Marek P.; Zalewska, Aldona; Szumna, Agnieszka; Jaskólski, Mariusz","C~60~ in a peptidic cage: a case of symmetry mismatch studied by crystallography and solid-state NMR","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620009944","","","0.8266","synchrotron","","0.0889","0.0845","","","0.2386","0.2587","","","","","","1.124","","","","has coordinates,has disorder,has Fobs","255737","2020-10-21","18:00:00",""
"2108658","12.741","0.0004","7.7542","0.0003","29.3961","0.0011","90","","98.6","0.001","90","","2871.57","0.18","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C15 H18 N2 O4 -","- C15 H18 N2 O4 -","- C120 H144 N16 O32 -","8","1","","Mali, Bhupendra P.; Dash, Soumya Ranjan; Nikam, Shrikant B.; Puthuvakkal, Anisha; Vanka, Kumar; Manoj, Kochunnoonny; Gonnade, Rajesh G.","Five concomitant polymorphs of a green fluorescent protein chromophore (GFPc) analogue: understanding variations in photoluminescence with π-stacking interactions","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620010343","","","0.71073","MoKα","","0.0735","0.0559","","","0.1191","0.1267","","","","","","1.087","","","","has coordinates,has Fobs","256342","2020-10-21","18:00:00",""
"2108659","7.3324","0.0009","29.277","0.003","7.4171","0.0008","90","","117.402","0.004","90","","1413.6","0.3","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C15 H18 N2 O4 -","- C15 H18 N2 O4 -","- C60 H72 N8 O16 -","4","1","","Mali, Bhupendra P.; Dash, Soumya Ranjan; Nikam, Shrikant B.; Puthuvakkal, Anisha; Vanka, Kumar; Manoj, Kochunnoonny; Gonnade, Rajesh G.","Five concomitant polymorphs of a green fluorescent protein chromophore (GFPc) analogue: understanding variations in photoluminescence with π-stacking interactions","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620010343","","","0.71073","MoKα","","0.0966","0.0763","","","0.1423","0.1502","","","","","","1.184","","","","has coordinates,has Fobs","256342","2020-10-21","18:00:00",""
"2108660","7.119","0.0002","7.2678","0.0003","15.0171","0.0006","78.012","0.001","82.182","0.001","66.007","0.001","693.2","0.04","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C15 H18 N2 O4 -","- C15 H18 N2 O4 -","- C30 H36 N4 O8 -","2","1","","Mali, Bhupendra P.; Dash, Soumya Ranjan; Nikam, Shrikant B.; Puthuvakkal, Anisha; Vanka, Kumar; Manoj, Kochunnoonny; Gonnade, Rajesh G.","Five concomitant polymorphs of a green fluorescent protein chromophore (GFPc) analogue: understanding variations in photoluminescence with π-stacking interactions","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620010343","","","0.71073","MoKα","","0.0492","0.0417","","","0.107","0.1118","","","","","","1.054","","","","has coordinates,has Fobs","256342","2020-10-21","18:00:00",""
"2108661","7.3901","0.0005","25.1748","0.0018","8.0438","0.0006","90","","108.992","0.003","90","","1415.04","0.18","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C15 H18 N2 O4 -","- C15 H18 N2 O4 -","- C60 H72 N8 O16 -","4","1","","Mali, Bhupendra P.; Dash, Soumya Ranjan; Nikam, Shrikant B.; Puthuvakkal, Anisha; Vanka, Kumar; Manoj, Kochunnoonny; Gonnade, Rajesh G.","Five concomitant polymorphs of a green fluorescent protein chromophore (GFPc) analogue: understanding variations in photoluminescence with π-stacking interactions","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620010343","","","0.71073","MoKα","","0.0587","0.0545","","","0.1215","0.1238","","","","","","1.146","","","","has coordinates,has Fobs","256342","2020-10-21","18:00:00",""
"2108662","13.1277","0.0019","13.977","0.002","17.802","0.003","80.629","0.005","82.485","0.005","62.419","0.005","2850.8","0.8","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C15 H18 N2 O4 -","- C15 H18 N2 O4 -","- C120 H144 N16 O32 -","8","4","","Mali, Bhupendra P.; Dash, Soumya Ranjan; Nikam, Shrikant B.; Puthuvakkal, Anisha; Vanka, Kumar; Manoj, Kochunnoonny; Gonnade, Rajesh G.","Five concomitant polymorphs of a green fluorescent protein chromophore (GFPc) analogue: understanding variations in photoluminescence with π-stacking interactions","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620010343","","","0.71073","MoKα","","0.0795","0.0653","","","0.1404","0.1467","","","","","","1.162","","","","has coordinates,has disorder,has Fobs","256342","2020-10-21","18:00:00",""
"2108663","8.0548","0.0006","10.7806","0.0008","13.7195","0.0011","78.551","0.002","80.825","0.002","72.1629","0.0019","1105.28","0.15","90","2","90","2","","","","","","","","5","P -1","-P 1","2","","","","- Cl10 H20 Li4 O11 Ru2 -","- Cl10 H20 Li4 O11 Ru2 -","- Cl20 H40 Li8 O22 Ru4 -","2","1","","Mudiyanselage, Ranuri S Dissanayaka; Marshall, Madalynn; Kong, Tai; Xie, Weiwei","Li~4~Ru~2~OCl~10~·10H~2~O: crystal structure, magnetic properties and bonding interactions in ruthenium-oxo complexes","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620010914","","","0.71073","MoKα","","0.0276","0.021","","","0.0437","0.0459","","","","","","1.062","","","","has coordinates,has Fobs","256761","2020-10-21","18:00:00",""
"2108664","14.279","0.0002","14.279","0.0002","19.7589","0.0004","90","","90","","120","","3488.9","0.1","296","2","296","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","","","- K3 Mo6 Na Ni4 O24 -","- K3 Mo6 Na Ni4 O24 -","- K18 Mo36 Na6 Ni24 O144 -","6","0.166667","","Gulyaeva, Oksana A.; Solodovnikova, Zoya A.; Solodovnikov, Sergey F.; Zolotova, Evgeniya S.; Mateyshina, Yuliya G.; Uvarov, Nikolai F.","Triple molybdates K~3{‒~<i>x</i>}Na~1+<i>x~</i><i>M</i>~4~(MoO~4~)~6~ (<i>M</i>~= Ni, Mg, Co) and K~3+<i>x~</i>Li~1{‒~<i>x</i>}Mg~4~(MoO~4~)~6~ isotypic with II-Na~3~Fe~2~(AsO~4~)~3~ and yurmarinite: synthesis, potassium disorder, crystal chemistry and ionic conductivity","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620010677","","","0.71073","MoKα","","0.0255","0.0237","","","0.0509","0.0514","","","","","","1.294","","","","has coordinates,has Fobs","256762","2020-10-21","18:00:00",""
"2108665","14.2719","0.0002","14.2719","0.0002","19.8063","0.0004","90","","90","","120","","3493.8","0.1","296","2","296","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","","","- K2.51 Mo6 Na1.49 Ni4 O24 -","- K2.5134 Mo6 Na1.486 Ni4 O24 -","- K15.0804 Mo36 Na8.916 Ni24 O144 -","6","0.166667","","Gulyaeva, Oksana A.; Solodovnikova, Zoya A.; Solodovnikov, Sergey F.; Zolotova, Evgeniya S.; Mateyshina, Yuliya G.; Uvarov, Nikolai F.","Triple molybdates K~3{‒~<i>x</i>}Na~1+<i>x~</i><i>M</i>~4~(MoO~4~)~6~ (<i>M</i>~= Ni, Mg, Co) and K~3+<i>x~</i>Li~1{‒~<i>x</i>}Mg~4~(MoO~4~)~6~ isotypic with II-Na~3~Fe~2~(AsO~4~)~3~ and yurmarinite: synthesis, potassium disorder, crystal chemistry and ionic conductivity","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620010677","","","0.71073","MoKα","","0.0155","0.0141","","","0.0327","0.0331","","","","","","1.162","","","","has coordinates,has Fobs","256762","2020-10-21","18:00:00",""
"2108666","14.4528","0.0002","14.4528","0.0002","19.8894","0.0003","90","","90","","120","","3597.96","0.09","296","2","296","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","","","- K3 Mg4 Mo6 Na O24 -","- K3 Mg4 Mo6 Na O24 -","- K18 Mg24 Mo36 Na6 O144 -","6","0.166667","","Gulyaeva, Oksana A.; Solodovnikova, Zoya A.; Solodovnikov, Sergey F.; Zolotova, Evgeniya S.; Mateyshina, Yuliya G.; Uvarov, Nikolai F.","Triple molybdates K~3{‒~<i>x</i>}Na~1+<i>x~</i><i>M</i>~4~(MoO~4~)~6~ (<i>M</i>~= Ni, Mg, Co) and K~3+<i>x~</i>Li~1{‒~<i>x</i>}Mg~4~(MoO~4~)~6~ isotypic with II-Na~3~Fe~2~(AsO~4~)~3~ and yurmarinite: synthesis, potassium disorder, crystal chemistry and ionic conductivity","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620010677","","","0.71073","MoKα","","0.0172","0.0151","","","0.0335","0.034","","","","","","1.196","","","","has coordinates,has Fobs","256762","2020-10-21","18:00:00",""
"2108667","14.4673","0.0005","14.4673","0.0005","19.9186","0.0009","90","","90","","120","","3610.5","0.2","296","2","296","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","","","- K2.88 Mg4 Mo6 Na1.12 O24 -","- K2.8812 Mg4 Mo6 Na1.1188 O24 -","- K17.2872 Mg24 Mo36 Na6.7128 O144 -","6","0.166667","","Gulyaeva, Oksana A.; Solodovnikova, Zoya A.; Solodovnikov, Sergey F.; Zolotova, Evgeniya S.; Mateyshina, Yuliya G.; Uvarov, Nikolai F.","Triple molybdates K~3{‒~<i>x</i>}Na~1+<i>x~</i><i>M</i>~4~(MoO~4~)~6~ (<i>M</i>~= Ni, Mg, Co) and K~3+<i>x~</i>Li~1{‒~<i>x</i>}Mg~4~(MoO~4~)~6~ isotypic with II-Na~3~Fe~2~(AsO~4~)~3~ and yurmarinite: synthesis, potassium disorder, crystal chemistry and ionic conductivity","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620010677","","","0.71073","MoKα","","0.0283","0.0209","","","0.0411","0.0438","","","","","","1.038","","","","has coordinates,has Fobs","256762","2020-10-21","18:00:00",""
"2108668","14.4638","0.0001","14.4638","0.0001","19.8369","0.0003","90","","90","","120","","3593.93","0.06","296","2","296","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","","","- Co4 K3 Mo6 Na O24 -","- Co4 K3 Mo6 Na O24 -","- Co24 K18 Mo36 Na6 O144 -","6","0.166667","","Gulyaeva, Oksana A.; Solodovnikova, Zoya A.; Solodovnikov, Sergey F.; Zolotova, Evgeniya S.; Mateyshina, Yuliya G.; Uvarov, Nikolai F.","Triple molybdates K~3{‒~<i>x</i>}Na~1+<i>x~</i><i>M</i>~4~(MoO~4~)~6~ (<i>M</i>~= Ni, Mg, Co) and K~3+<i>x~</i>Li~1{‒~<i>x</i>}Mg~4~(MoO~4~)~6~ isotypic with II-Na~3~Fe~2~(AsO~4~)~3~ and yurmarinite: synthesis, potassium disorder, crystal chemistry and ionic conductivity","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620010677","","","0.71073","MoKα","","0.0165","0.0148","","","0.0367","0.0372","","","","","","1.136","","","","has coordinates,has Fobs","256762","2020-10-21","18:00:00",""
"2108669","14.3541","0.0002","14.3541","0.0002","19.7338","0.0004","90","","90","","120","","3521.22","0.1","296","2","296","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","","","- K3.11 Li0.89 Mg4 Mo6 O24 -","- K3.1126 Li0.888 Mg4 Mo6 O24 -","- K18.6756 Li5.328 Mg24 Mo36 O144 -","6","0.166667","","Gulyaeva, Oksana A.; Solodovnikova, Zoya A.; Solodovnikov, Sergey F.; Zolotova, Evgeniya S.; Mateyshina, Yuliya G.; Uvarov, Nikolai F.","Triple molybdates K~3{‒~<i>x</i>}Na~1+<i>x~</i><i>M</i>~4~(MoO~4~)~6~ (<i>M</i>~= Ni, Mg, Co) and K~3+<i>x~</i>Li~1{‒~<i>x</i>}Mg~4~(MoO~4~)~6~ isotypic with II-Na~3~Fe~2~(AsO~4~)~3~ and yurmarinite: synthesis, potassium disorder, crystal chemistry and ionic conductivity","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620010677","","","0.71073","MoKα","","0.0217","0.0182","","","0.0406","0.0417","","","","","","1.061","","","","has coordinates,has Fobs","256762","2020-10-21","18:00:00",""
"2108670","7.014","0.003","8.361","0.003","14.389","0.005","90","","90","","90","","843.8","0.6","326","2","326","2","","","","","","","","5","P n n a","-P 2a 2bc","52","","","","- C3 H8 N2 O6 P2 -","- C3 H8 N2 O6 P2 -","- C12 H32 N8 O24 P8 -","4","0.5","YB5027","Budzikur, Daria; Szklarz, Przemysław; Kinzhybalo, Vasyl; Ślepokura, Katarzyna A.","Crystal structures and phase transitions of imidazolium hypodiphosphates","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620011439","","","0.71073","MoKα","","0.048","0.035","","","0.095","0.1039","","","","","","1.095","","","","has coordinates,has disorder","256763","2020-10-21","18:00:00",""
"2108671","6.962","0.003","8.368","0.003","14.388","0.004","90","","90","","90","","838.2","0.5","291","2","291","2","","","","","","","","5","P n n a","-P 2a 2bc","52","","","","- C3 H8 N2 O6 P2 -","- C3 H8 N2 O6 P2 -","- C12 H32 N8 O24 P8 -","4","0.5","YB5027","Budzikur, Daria; Szklarz, Przemysław; Kinzhybalo, Vasyl; Ślepokura, Katarzyna A.","Crystal structures and phase transitions of imidazolium hypodiphosphates","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620011439","","","0.71073","MoKα","","0.0456","0.0351","","","0.0865","0.0949","","","","","","1.05","","","","has coordinates,has disorder,has Fobs","256763","2020-10-21","18:00:00",""
"2108672","13.673","0.002","8.396","0.002","14.317","0.003","90.57","0.02","90","","90","","1643.5","0.6","100","2","100","2","","","","","","","","5","P 21/n 1 1","-P 2xn","14","","","","- C3 H8 N2 O6 P2 -","- C3 H8 N2 O6 P2 -","- C24 H64 N16 O48 P16 -","8","2","YB5027","Budzikur, Daria; Szklarz, Przemysław; Kinzhybalo, Vasyl; Ślepokura, Katarzyna A.","Crystal structures and phase transitions of imidazolium hypodiphosphates","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620011439","","","0.71073","MoKα","","0.0411","0.0318","","","0.0774","0.0833","","","","","","1.042","","","","has coordinates,has Fobs","256763","2020-10-21","18:00:00",""
"2108673","8.966","0.002","8.966","0.002","15.462","0.004","90","","90","","90","","1243","0.5","110","2","110","2","","","","","","","","5","P 43 21 2","P 4nw 2abw","96","","","","- C6 H12 N4 O6 P2 -","- C6 H12 N4 O6 P2 -","- C24 H48 N16 O24 P8 -","4","0.5","YB5027","Budzikur, Daria; Szklarz, Przemysław; Kinzhybalo, Vasyl; Ślepokura, Katarzyna A.","Crystal structures and phase transitions of imidazolium hypodiphosphates","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620011439","","","0.71073","MoKα","","0.0326","0.0284","","","0.0631","0.0646","","","","","","1.084","","","","has coordinates,has Fobs","256763","2020-10-21","18:00:00",""
"2108674","6.49617","0.00009","7.41888","0.00018","23.587","0.0004","90","","92.9418","0.0013","90","","1135.26","0.04","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C23 H26 F N3 O6 -","- C23 H26 F N3 O6 -","- C46 H52 F2 N6 O12 -","2","1","","Khalaji, Mehrnaz; Wróblewska, Aneta; Wielgus, Ewelina; Bujacz, Grzegorz D.; Dudek, Marta K.; Potrzebowski, Marek J.","Structural variety of heterosynthons in linezolid cocrystals with modified thermal properties","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620010896","","x-ray","1.54184","CuKα","","0.0388","0.037","","","0.1002","0.1031","","","","","","1.031","","","","has coordinates,has Fobs","256764","2020-10-21","18:00:00",""
"2108675","6.428","0.003","6.987","0.003","52.001","0.009","90","","90","","90","","2335.5","1.5","100.01","0.1","100.01","0.1","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C23 H28 F N3 O8 -","- C23 H28 F N3 O8 -","- C92 H112 F4 N12 O32 -","4","1","","Khalaji, Mehrnaz; Wróblewska, Aneta; Wielgus, Ewelina; Bujacz, Grzegorz D.; Dudek, Marta K.; Potrzebowski, Marek J.","Structural variety of heterosynthons in linezolid cocrystals with modified thermal properties","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620010896","","x-ray","1.54184","CuKα","","0.1661","0.1428","","","0.3683","0.3967","","","","","","1.652","","","","has coordinates,has Fobs","256764","2020-10-21","18:00:00",""
"2108676","4.7535","0.0003","15.801","0.0006","29.855","0.0011","90","","90","","90","","2242.41","0.18","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C23 H26 F N3 O8 -","- C23 H26 F N3 O8 -","- C92 H104 F4 N12 O32 -","4","1","","Khalaji, Mehrnaz; Wróblewska, Aneta; Wielgus, Ewelina; Bujacz, Grzegorz D.; Dudek, Marta K.; Potrzebowski, Marek J.","Structural variety of heterosynthons in linezolid cocrystals with modified thermal properties","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620010896","","x-ray","1.54184","CuKα","","0.0534","0.0418","","","0.1114","0.1216","","","","","","1.021","","","","has coordinates","256764","2020-10-21","18:00:00",""
"2108677","30.3989","0.0002","16.1024","0.00015","9.66944","0.00007","90","","90","","90","","4733.14","0.06","293","2","293","2","","","","","","","","5","P 21 21 2","P 2 2ab","18","","","","- C46 H54.5 F2 N6 O17.25 -","- C46 H54.5 F2 N6 O17.25 -","- C184 H218 F8 N24 O69 -","4","1","","Khalaji, Mehrnaz; Wróblewska, Aneta; Wielgus, Ewelina; Bujacz, Grzegorz D.; Dudek, Marta K.; Potrzebowski, Marek J.","Structural variety of heterosynthons in linezolid cocrystals with modified thermal properties","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620010896","","x-ray","1.54184","CuKα","","0.0454","0.0443","","","0.1322","0.1339","","","","","","1.021","","","","has coordinates,has disorder,has Fobs","256764","2020-10-21","18:00:00",""
"2108678","16.78184","0.00017","15.47624","0.0002","19.5982","0.00018","90","","105.758","0.001","90","","4898.74","0.1","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C23 H28 F N3 O10 -","- C23 H28 F N3 O10 -","- C184 H224 F8 N24 O80 -","8","4","","Khalaji, Mehrnaz; Wróblewska, Aneta; Wielgus, Ewelina; Bujacz, Grzegorz D.; Dudek, Marta K.; Potrzebowski, Marek J.","Structural variety of heterosynthons in linezolid cocrystals with modified thermal properties","Acta Crystallographica Section B","2020","76","5","","","10.1107/S2052520620010896","","x-ray","1.54184","CuKα","","0.0447","0.0431","","","0.1208","0.1234","","","","","","1.038","","","","has coordinates,has Fobs","256764","2020-10-21","18:00:00",""
"2108679","11.8817","0.0003","8.19277","0.00017","10.3237","0.0002","90","","101.597","0.0013","90","","984.43","0.04","293","","293","","","","","","","","","4","P 1 2/c 1","-P 2yc","13","","","","- Cu Ge9 O24 Sr5 -","- Cu Ge9 O24 Sr5 -","- Cu2 Ge18 O48 Sr10 -","2","0.5","","Klein, Holger; Kodjikian, Stéphanie; Philippe, Rémy; Ding, Lei; Colin, Claire V.; Darie, Céline; Bordet, Pierre","Three different Ge environments in a new Sr~5~CuGe~9~O~24~ phase synthesized at high pressure and high temperature","Acta Crystallographica Section B","2020","76","5","727","732","10.1107/S2052520620008914","powder diffraction","x-ray","1.54056","CuKα~1~","","0.0276","0.0272","","0.0299","0.0299","","","","1.55","","","","","","","has coordinates","258185","2020-10-21","18:00:00",""
"2108680","29.1612","0.0004","9.207","0.0001","4.7387","0.0001","90","","90","","90","","1272.28","0.03","293","2","293","2","","","","","","","","4","P 21 21 2","P 2 2ab","18","","L-ascorbic acid picolinic acid cocrystal","","- C12 H13 N O8 -","- C12 H13 N O8 -","- C48 H52 N4 O32 -","4","1","PX5026","Evtushenko, Diana N.; Arkhipov, Sergey G.; Fateev, Alexander V.; Izaak, Tatyana I.; Egorova, Lidia A.; Skorik, Nina A.; Vodyankina, Olga V.; Boldyreva, Elena V.","A cocrystal of <small>L</small>-ascorbic acid with picolinic acid: the role of O—H···O, N—H···O and C—H···O hydrogen bonds and <small>L</small>-ascorbic acid conformation in structure stabilization","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620012421","","","0.71073","MoKα","","0.0351","0.0324","","","0.084","0.0863","","","","","","1.047","","","","has coordinates,has Fobs","258720","2020-11-04","05:00:56",""
"2108681","29.0583","0.0002","9.15479","0.00008","4.70223","0.00004","90","","90","","90","","1250.9","0.018","100","2","100","2","","","","","","","","4","P 21 21 2","P 2 2ab","18","","L-ascorbic acid picolinic acid cocrystal","","- C12 H13 N O8 -","- C12 H13 N O8 -","- C48 H52 N4 O32 -","4","1","","Evtushenko, Diana N.; Arkhipov, Sergey G.; Fateev, Alexander V.; Izaak, Tatyana I.; Egorova, Lidia A.; Skorik, Nina A.; Vodyankina, Olga V.; Boldyreva, Elena V.","A cocrystal of <small>L</small>-ascorbic acid with picolinic acid: the role of O—H···O, N—H···O and C—H···O hydrogen bonds and <small>L</small>-ascorbic acid conformation in structure stabilization","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620012421","","","0.71073","MoKα","","0.0289","0.0276","","","0.0765","0.0778","","","","","","1.066","","","","has coordinates,has Fobs","258720","2020-11-04","05:00:57",""
"2108682","16.1681","0.0013","16.261","0.0013","13.7893","0.0011","90","","110.508","0.001","90","","3395.6","0.5","296","2","296","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Poly[triaqua[μ~6~-3-(3,5-dicarboxylatophenoxy)phthalato]dizinc(II)]","","- C16 H12 O12 Zn2 -","- C16 H12 O12 Zn2 -","- C128 H96 O96 Zn16 -","8","1","","Zhang, Xiaoyu; Yang, Qinglin; Yun, Meng; Si, Changdai; An, Ning; Jia, Meimei; Liu, Jiacheng; Dong, Xiuyan","Seven new metal‒organic frameworks assembled from semi-rigid polycarboxylate and auxiliary N-donor ligands: syntheses, structures and properties","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620012834","","","0.71073","MoKα","","0.0238","0.0207","","","0.054","0.0554","","","","","","1.067","","","","has coordinates,has Fobs","259105","2020-11-12","05:12:35",""
"2108683","10.07","0.003","12.144","0.003","14.172","0.004","104.63","0.005","105.637","0.005","109.156","0.005","1461.6","0.7","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","Poly[diaqua[1,4-bis(1<it>H</it>-imidazol-1-yl)benzene][μ~4~-3-(3,5-dicarboxylatophenoxy)phthalato]dizinc(II)]","","- C28 H20 N4 O11 Zn2 -","- C28 H20 N4 O11 Zn2 -","- C56 H40 N8 O22 Zn4 -","2","1","","Zhang, Xiaoyu; Yang, Qinglin; Yun, Meng; Si, Changdai; An, Ning; Jia, Meimei; Liu, Jiacheng; Dong, Xiuyan","Seven new metal‒organic frameworks assembled from semi-rigid polycarboxylate and auxiliary N-donor ligands: syntheses, structures and properties","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620012834","","","0.71073","MoKα","","0.0834","0.0565","","","0.1455","0.1589","","","","","","0.993","","","","has coordinates,has Fobs","259105","2020-11-12","05:12:37",""
"2108684","7.8759","0.0008","8.0318","0.0008","20.59","0.002","86.441","0.002","88.986","0.001","72.182","0.002","1237.6","0.2","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","Poly[[diaqua(μ-4,4'-bipyridine)[μ~5~-3-(3,5-dicarboxylatophenoxy)phthalato]dizinc(II)] monohydrate]","","- C26 H20 N2 O12 Zn2 -","- C26 H20 N2 O12 Zn2 -","- C52 H40 N4 O24 Zn4 -","2","1","","Zhang, Xiaoyu; Yang, Qinglin; Yun, Meng; Si, Changdai; An, Ning; Jia, Meimei; Liu, Jiacheng; Dong, Xiuyan","Seven new metal‒organic frameworks assembled from semi-rigid polycarboxylate and auxiliary N-donor ligands: syntheses, structures and properties","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620012834","","","0.71073","MoKα","","0.04","0.0319","","","0.073","0.0786","","","","","","1.043","","","","has coordinates,has Fobs","259105","2020-11-12","05:12:38",""
"2108685","11.2042","0.0004","11.2728","0.0005","11.7208","0.0004","109.537","0.001","97.561","0.001","110.368","0.001","1255.34","0.09","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","Poly[[μ~7~-3-(3,5-dicarboxylatophenoxy)phthalato](1,10-phenanthroline)dicadmium(II)]","","- C28 H14 Cd2 N2 O9 -","- C28 H14 Cd2 N2 O9 -","- C56 H28 Cd4 N4 O18 -","2","1","","Zhang, Xiaoyu; Yang, Qinglin; Yun, Meng; Si, Changdai; An, Ning; Jia, Meimei; Liu, Jiacheng; Dong, Xiuyan","Seven new metal‒organic frameworks assembled from semi-rigid polycarboxylate and auxiliary N-donor ligands: syntheses, structures and properties","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620012834","","","0.71073","MoKα","","0.0247","0.0236","","","0.0597","0.0603","","","","","","1.141","","","","has coordinates,has Fobs","259105","2020-11-12","05:12:38",""
"2108686","9.2229","0.0008","12.2226","0.001","13.073","0.0011","112.261","0.005","106.134","0.005","97.765","0.006","1261.3","0.2","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","Poly[μ-aqua-(μ-4,4'-bipyridine)[μ~5~-3-(3-carboxy-5-carboxylatophenoxy)phthalato]-μ~3~-hydroxido-dinickel(II)]","","- C26 H18 N2 Ni2 O11 -","- C26 H18 N2 Ni2 O11 -","- C52 H36 N4 Ni4 O22 -","2","1","","Zhang, Xiaoyu; Yang, Qinglin; Yun, Meng; Si, Changdai; An, Ning; Jia, Meimei; Liu, Jiacheng; Dong, Xiuyan","Seven new metal‒organic frameworks assembled from semi-rigid polycarboxylate and auxiliary N-donor ligands: syntheses, structures and properties","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620012834","","","1.54178","CuKα","","0.0534","0.0486","","","0.1413","0.1456","","","","","","1.051","","","","has coordinates,has Fobs","259105","2020-11-12","05:12:39",""
"2108687","31.055","0.009","23.792","0.006","16.54","0.004","90","","94.255","0.005","90","","12187","6","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Poly[[tetrakis[μ-1,4-bis(pyridin-4-yl)benzene]bis[μ~5~-3-(3,5-dicarboxylatophenoxy)phthalato]tetracobalt(II)] bis[1,4-bis(pyridin-4-yl)benzene]]","","- C128 H85 Co4 N12 O18 -","- C128 H84 Co4 N12 O18 -","- C512 H336 Co16 N48 O72 -","4","1","","Zhang, Xiaoyu; Yang, Qinglin; Yun, Meng; Si, Changdai; An, Ning; Jia, Meimei; Liu, Jiacheng; Dong, Xiuyan","Seven new metal‒organic frameworks assembled from semi-rigid polycarboxylate and auxiliary N-donor ligands: syntheses, structures and properties","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620012834","","","0.71073","MoKα","","0.1677","0.106","","","0.2474","0.28","","","","","","1","","","","has coordinates,has Fobs","259105","2020-11-12","05:12:39",""
"2108688","12.068","0.002","14.523","0.003","14.662","0.003","68.654","0.003","79.061","0.003","75.13","0.003","2300","0.8","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","Poly[[μ-1,4-bis(pyridin-4-yl)benzene][μ-4-(3,5-dicarboxylatophenoxy)phthalato]dicobalt(II)]","","- C48 H32 Co2 N4 O10 -","- C48 H32 Co2 N4 O10 -","- C96 H64 Co4 N8 O20 -","2","1","","Zhang, Xiaoyu; Yang, Qinglin; Yun, Meng; Si, Changdai; An, Ning; Jia, Meimei; Liu, Jiacheng; Dong, Xiuyan","Seven new metal‒organic frameworks assembled from semi-rigid polycarboxylate and auxiliary N-donor ligands: syntheses, structures and properties","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620012834","","","0.71073","MoKα","","0.0657","0.0457","","","0.1368","0.1505","","","","","","1","","","","has coordinates,has Fobs","259105","2020-11-12","05:12:40",""
"2108689","7.4313","0.0001","9.6383","0.0001","29.8978","0.0003","90","","90","","90","","2141.43","0.04","100","0.1","100","0.1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C26 H33 N O2 -","- C26 H33 N O2 -","- C104 H132 N4 O8 -","4","1","","Korlyukov, Alexander A.; Vologzhanina, Anna V.; Trzybinski, Damian; Malinska, Maura; Wozniak, Krzysztof","Charge density analysis of abiraterone acetate","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013244","","x-ray","0.71073","MoKα","","0.0598","0.0555","","","0.1246","0.1268","","","","","","1.067","","","","has coordinates","259106","2020-11-12","05:13:46",""
"2108690","7.4313","0.0001","9.6383","0.0001","29.8978","0.0003","90","","90","","90","","2141.43","0.04","100","0.2","100","0.2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","abiraterone acetate","17-(pyridin-3-yl)androsta-5,16-dien-3-yl acetate","","- C26 H33 N O2 -","- C26 H33 N O2 -","- C104 H132 N4 O8 -","4","1","","Korlyukov, Alexander A.; Vologzhanina, Anna V.; Trzybinski, Damian; Malinska, Maura; Wozniak, Krzysztof","Charge density analysis of abiraterone acetate","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013244","","","0.71073","MoKα","","0.043","0.04","","","","0.031","","","","","","1.58","","","","has coordinates,has Fobs","259106","2020-11-12","05:13:47",""
"2108691","3.959","0.002","13.453","0.007","3.969","0.002","90","","90","","90","","211.39","0.19","293","","293","","","","","","","","","4","I m m m","-I 2 2","71","","","","- B Bi4 I O7 -","- B Bi4 I O7 -","- B Bi4 I O7 -","1","0.0625","","Volkov, Sergey; Bubnova, Rimma; Krzhizhanovskaya, Maria; Galafutnik, Lydia","The first bismuth borate oxyiodide, Bi~4~BO~7~I: commensurate or incommensurate?","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620012640","","x-ray","0.71073","MoKα","","0.1082","0.0325","","","0.0301","0.041","","","","1.39","1.39","1.1","","","","has coordinates,has Fobs","259107","2020-11-12","05:14:19",""
"2108692","5.558528","","7.837216","","5.547272","","90","","90","","90","","241.658","","295","","295","","","","","","","","","4","P n m a","-P 2ac 2n","62","Lanthanum calcium ferrite","Lanthanum calcium iron oxide","","- Ca0.1 Fe La0.9 O3 -","- Ca0.104583 Fe La0.895417 O3 -","- Ca0.418332 Fe4 La3.58167 O12 -","4","0.5","","Lindenthal, Lorenz; Ruh, Thomas; Rameshan, Raffael; Summerer, Harald; Nenning, Andreas; Herzig, Christopher; Löffler, Stefan; Limbeck, Andreas; Opitz, Alexander Karl; Blaha, Peter; Rameshan, Christoph","Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013475","powder diffraction","x-ray","1.5406","CuKα~1+2~","","","","","","","","","0.0460144","1.60464","","","","","","","has coordinates","259224","2020-11-24","05:07:20",""
"2108693","5.506428","","7.77618","","5.529845","","90","","90","","90","","236.782","","295","","295","","","","","","","","","4","P n m a","-P 2ac 2n","62","Lanthanum calcium ferrite","Lanthanum calcium iron oxide","","- Ca0.4 Fe La0.6 O3 -","- Ca0.4 Fe La0.6 O3 -","- Ca1.6 Fe4 La2.4 O12 -","4","0.5","","Lindenthal, Lorenz; Ruh, Thomas; Rameshan, Raffael; Summerer, Harald; Nenning, Andreas; Herzig, Christopher; Löffler, Stefan; Limbeck, Andreas; Opitz, Alexander Karl; Blaha, Peter; Rameshan, Christoph","Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013475","powder diffraction","x-ray","1.5406","CuKα~1+2~","","","","","","","","","0.036557","1.48223","","","","","","","has coordinates","259224","2020-11-24","05:07:25",""
"2108694","5.568011","","7.756535","","5.451495","","90","","90","","90","","235.442","","295","","295","","","","","","","","","4","P n m a","-P 2ac 2n","62","Neodymium calcium ferrite","Neodymium calcium iron oxide","","- Ca0.1 Fe Nd0.9 O3 -","- Ca0.1 Fe Nd0.9 O3 -","- Ca0.4 Fe4 Nd3.6 O12 -","4","0.5","","Lindenthal, Lorenz; Ruh, Thomas; Rameshan, Raffael; Summerer, Harald; Nenning, Andreas; Herzig, Christopher; Löffler, Stefan; Limbeck, Andreas; Opitz, Alexander Karl; Blaha, Peter; Rameshan, Christoph","Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013475","powder diffraction","x-ray","1.5406","CuKα~1+2~","","","","","","","","","0.0425535","1.37614","","","","","","","has coordinates","259224","2020-11-24","05:07:28",""
"2108695","5.533425","","7.725984","","5.448728","","90","","90","","90","","232.939","","295","","295","","","","","","","","","4","P n m a","-P 2ac 2n","62","Neodymium calcium ferrite","Neodymium calcium iron oxide","","- Ca0.4 Fe Nd0.6 O3 -","- Ca0.396764 Fe Nd0.603236 O3 -","- Ca1.58706 Fe4 Nd2.41294 O12 -","4","0.5","","Lindenthal, Lorenz; Ruh, Thomas; Rameshan, Raffael; Summerer, Harald; Nenning, Andreas; Herzig, Christopher; Löffler, Stefan; Limbeck, Andreas; Opitz, Alexander Karl; Blaha, Peter; Rameshan, Christoph","Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013475","powder diffraction","x-ray","1.5406","CuKα~1+2~","","","","","","","","","0.0111142","1.17277","","","","","","","has coordinates","259224","2020-11-24","05:07:37",""
"2108696","7.860187","","7.839117","","7.860187","","90","","89.7476","","90","","484.316","","0","","","","","","","","","","","4","P 1","P 1","1","Lanthanum calcium ferrite","Lanthanum calcium iron oxide","","- Ca0.12 Fe La0.88 O3 -","- Ca0.125 Fe La0.875 O3 -","- Ca Fe8 La7 O24 -","8","8","","Lindenthal, Lorenz; Ruh, Thomas; Rameshan, Raffael; Summerer, Harald; Nenning, Andreas; Herzig, Christopher; Löffler, Stefan; Limbeck, Andreas; Opitz, Alexander Karl; Blaha, Peter; Rameshan, Christoph","Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013475","","","","","","","","","","","","","","","","","","","","","has coordinates","288219","2023-12-11","21:40:11",""
"2108697","5.570218","","7.839117","","5.545738","","90","","90","","90","","242.158","","0","","","","","","","","","","","4","P -1","-P 1","2","Lanthanum calcium ferrite","Lanthanum calcium iron oxide","","- Ca0.5 Fe La0.5 O3 -","- Ca0.5 Fe La0.5 O3 -","- Ca2 Fe4 La2 O12 -","4","2","","Lindenthal, Lorenz; Ruh, Thomas; Rameshan, Raffael; Summerer, Harald; Nenning, Andreas; Herzig, Christopher; Löffler, Stefan; Limbeck, Andreas; Opitz, Alexander Karl; Blaha, Peter; Rameshan, Christoph","Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013475","","","","","","","","","","","","","","","","","","","","","has coordinates","288219","2023-12-11","21:40:11",""
"2108698","7.793071","","7.757502","","7.793071","","90","","88.7865","","90","","471.023","","0","","","","","","","","","","","4","P 1","P 1","1","Neodymium calcium ferrite","Neodymium calcium iron oxide","","- Ca0.12 Fe Nd0.88 O3 -","- Ca0.125 Fe Nd0.875 O3 -","- Ca Fe8 Nd7 O24 -","8","8","","Lindenthal, Lorenz; Ruh, Thomas; Rameshan, Raffael; Summerer, Harald; Nenning, Andreas; Herzig, Christopher; Löffler, Stefan; Limbeck, Andreas; Opitz, Alexander Karl; Blaha, Peter; Rameshan, Christoph","Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013475","","","","","","","","","","","","","","","","","","","","","has coordinates","288219","2023-12-11","21:40:11",""
"2108699","5.56858","","7.757502","","5.451869","","90","","90","","90","","235.511","","0","","","","","","","","","","","4","P -1","-P 1","2","Neodymium calcium ferrite","Neodymium calcium iron oxide","","- Ca0.5 Fe Nd0.5 O3 -","- Ca0.5 Fe Nd0.5 O3 -","- Ca2 Fe4 Nd2 O12 -","4","2","","Lindenthal, Lorenz; Ruh, Thomas; Rameshan, Raffael; Summerer, Harald; Nenning, Andreas; Herzig, Christopher; Löffler, Stefan; Limbeck, Andreas; Opitz, Alexander Karl; Blaha, Peter; Rameshan, Christoph","Ca-doped rare earth perovskite materials for tailored exsolution of metal nanoparticles","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013475","","","","","","","","","","","","","","","","","","","","","has coordinates","288219","2023-12-11","21:40:11",""
"2108700","4.5226","0.0006","4.5226","0.0006","9.147","0.001","90","","90","","90","","187.09","0.04","296","1","296","1","","","","","","","","2","P 4/n m m :1","P 4ab 2ab -1ab","129","","Lanthanum telluride (1/1.933)","","- La Te1.933 -","- La Te1.933 -","- La2 Te3.866 -","2","0.125","","Poddig, Hagen; Doert, Thomas","Distorted Te nets in the modulated crystal structures of <i>RE</i>Te~1.94(1)~ (<i>RE</i> = La, Pr, Nd)","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013797","","x-ray","0.71073","MoKα","","0.0189","0.0189","","","0.0433","0.0433","","","","","","1.248","","","","has coordinates,has Fobs","259225","2020-11-24","05:09:23",""
"2108701","4.4535","0.0005","4.4535","0.0005","9.047","0.001","90","","90","","90","","179.44","0.03","296","1","296","1","","","","","","","","2","P 4/n m m :1","P 4ab 2ab -1ab","129","","Praseodymium telluride (1/1.942)","","- Pr Te1.942 -","- Pr Te1.942 -","- Pr2 Te3.884 -","2","0.125","","Poddig, Hagen; Doert, Thomas","Distorted Te nets in the modulated crystal structures of <i>RE</i>Te~1.94(1)~ (<i>RE</i> = La, Pr, Nd)","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013797","","x-ray","0.71073","MoKα","","0.0292","0.0292","","","0.0564","0.0564","","","","","","","","","","has coordinates,has Fobs","259225","2020-11-24","05:09:24",""
"2108702","4.4274","0.0006","4.4274","0.0006","9.029","0.001","90","","90","","90","","176.99","0.04","296","1","296","1","","","","","","","","2","P 4/n m m :1","P 4ab 2ab -1ab","129","","Neodymium telluride (1/1.923)","","- Nd Te1.923 -","- Nd Te1.923 -","- Nd2 Te3.846 -","2","0.125","","Poddig, Hagen; Doert, Thomas","Distorted Te nets in the modulated crystal structures of <i>RE</i>Te~1.94(1)~ (<i>RE</i> = La, Pr, Nd)","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013797","","x-ray","0.71073","MoKα","","0.0237","0.0237","","","0.042","0.042","","","","","","","","","","has coordinates,has Fobs","259225","2020-11-24","05:09:24",""
"2108703","8.1016","0.0019","18.473","0.004","9.04","0.02","90","","95.91","0.06","90","","1346","3","296","2","296","","140000","","140000","","","","","3","P 1 21/c 1","-P 2ybc","14","","6-azido-1,2,4-triazolo[4,3-b]pyridazine","","- C5 H3 N7 -","- C5 H3 N7 -","- C40 H24 N56 -","8","2","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620014493","","x-ray","0.71073","MoKα","","0.213","0.0587","","","0.0608","0.0884","","","","","","1.031","","","","has coordinates,has Fobs","259226","2020-11-24","05:11:10",""
"2108704","8.089","0.007","18.4614","0.0016","9.074","0.009","90","","96.08","0.11","90","","1347.4","1.8","296","2","296","2","150000","","150000","","","","","3","P 1 21/c 1","-P 2ybc","14","","6-azido-1,2,4-triazolo[4,3-b]pyridazine","","- C5 H3 N7 -","- C5 H3 N7 -","- C40 H24 N56 -","8","2","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620014493","","x-ray","0.71073","MoKα","","0.112","0.0725","","","0.1984","0.2339","","","","","","1.098","","","","has coordinates,has Fobs","259226","2020-11-24","05:11:12",""
"2108705","8.053","0.016","18.47","0.003","9.044","0.017","90","","95.4","0.2","90","","1339","4","296","2","296","2","200000","","200000","","","","","3","P 1 21/c 1","-P 2ybc","14","","6-azido-1,2,4-triazolo[4,3-b]pyridazine","","- C5 H3 N7 -","- C5 H3 N7 -","- C40 H24 N56 -","8","2","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620014493","","x-ray","0.71073","MoKα","","0.1426","0.0783","","","0.2018","0.2498","","","","","","1.057","","","","has coordinates,has Fobs","259226","2020-11-24","05:11:12",""
"2108706","7.982","0.002","18.318","0.003","8.964","0.002","90","","95.08","0.02","90","","1305.5","0.5","296","2","296","2","540000","","540000","","","","","3","P 1 21/c 1","-P 2ybc","14","","6-azido-1,2,4-triazolo[4,3-b]pyridazine","","- C5 H3 N7 -","- C5 H3 N7 -","- C40 H24 N56 -","8","2","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620014493","","x-ray","0.71073","MoKα","","0.1195","0.0788","","","0.2108","0.2571","","","","","","1.073","","","","has coordinates,has Fobs","259226","2020-11-24","05:11:12",""
"2108707","7.965","0.003","18.251","0.002","8.929","0.007","90","","94.85","0.06","90","","1293.4","1.1","296","2","296","2","650000","","650000","","","","","3","P 1 21/c 1","-P 2ybc","14","","6-azido-1,2,4-triazolo[4,3-b]pyridazine","","- C5 H3 N7 -","- C5 H3 N7 -","- C40 H24 N56 -","8","2","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620014493","","x-ray","0.71073","MoKα","","0.1483","0.0563","","","0.1204","0.1656","","","","","","0.999","","","","has coordinates,has Fobs","259226","2020-11-24","05:11:13",""
"2108708","7.918","0.015","18.223","0.002","8.897","0.014","90","","94.6","0.2","90","","1280","3","296","2","296","2","770000","","770000","","","","","3","P 1 21/c 1","-P 2ybc","14","","6-azido-1,2,4-triazolo[4,3-b]pyridazine","","- C5 H3 N7 -","- C5 H3 N7 -","- C40 H24 N56 -","8","2","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620014493","","x-ray","0.71073","MoKα","","0.1114","0.0714","","","0.1981","0.231","","","","","","1.077","","","","has coordinates,has Fobs","259226","2020-11-24","05:11:13",""
"2108709","7.897","0.002","18.1579","0.0018","8.874","0.005","90","","94.54","0.05","90","","1268.5","0.8","296","2","296","2","850000","","850000","","","","","3","P 1 21/c 1","-P 2ybc","14","","6-azido-1,2,4-triazolo[4,3-b]pyridazine","","- C5 H3 N7 -","- C5 H3 N7 -","- C40 H24 N56 -","8","2","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620014493","","x-ray","0.71073","MoKα","","0.112","0.0388","","","0.0543","0.0702","","","","","","0.98","","","","has coordinates,has Fobs","259226","2020-11-24","05:11:13",""
"2108710","7.8356","0.0016","18.074","0.003","8.88","0.03","90","","94.24","0.07","90","","1254","4","296","2","296","2","1020000","","1020000","","","","","3","P 1 21/c 1","-P 2ybc","14","","6-azido-1,2,4-triazolo[4,3-b]pyridazine","","- C5 H3 N7 -","- C5 H3 N7 -","- C40 H24 N56 -","8","2","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620014493","","x-ray","0.71073","MoKα","","0.1858","0.0764","","","0.1475","0.1976","","","","","","1.082","","","","has coordinates,has Fobs","259226","2020-11-24","05:11:13",""
"2108711","7.84","0.012","18.094","0.002","8.82","0.011","90","","94.13","0.16","90","","1248","2","296","2","296","2","1110000","","1110000","","","","","3","P 1 21/c 1","-P 2ybc","14","","6-azido-1,2,4-triazolo[4,3-b]pyridazine","","- C5 H3 N7 -","- C5 H3 N7 -","- C40 H24 N56 -","8","2","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620014493","","x-ray","0.71073","MoKα","","0.1196","0.0793","","","0.2074","0.2387","","","","","","1.1","","","","has coordinates,has Fobs","259226","2020-11-24","05:11:13",""
"2108712","7.7755","0.0016","18.017","0.003","8.75","0.03","90","","93.53","0.09","90","","1223","4","296","2","296","2","1400000","","1400000","","","","","3","P 1 21/c 1","-P 2ybc","14","","6-azido-1,2,4-triazolo[4,3-b]pyridazine","","- C5 H3 N7 -","- C5 H3 N7 -","- C40 H24 N56 -","8","2","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620014493","","x-ray","0.71073","MoKα","","0.1677","0.0775","","","0.164","0.2055","","","","","","1.12","","","","has coordinates,has Fobs","259226","2020-11-24","05:11:14",""
"2108713","28.1674","0.0005","28.1674","0.0005","4.15209","0.00011","90","","90","","90","","3294.28","0.12","296","0.1","296","0.1","","","","","","","","4","I 41/a :2","-I 4ad","88","","3-methyl-6-azido-1,2,4-triazolo[4,3-b]pyridazine","","- C6 H5 N7 O0.3 -","- C6 H5 N7 O0.3 -","- C96 H80 N112 O4.8 -","16","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620014493","","x-ray","1.54184","CuKα","","0.0407","0.0371","","","0.1033","0.1077","","","","","","1.048","","","","has coordinates,has Fobs","259226","2020-11-24","05:11:14",""
"2108714","28.1659","0.0003","28.1659","0.0003","4.12335","0.00008","90","","90","","90","","3271.13","0.08","250","0.1","250","0.1","","","","","","","","4","I 41/a :2","-I 4ad","88","","3-methyl-6-azido-1,2,4-triazolo[4,3-b]pyridazine","","- C6 H5 N7 O0.4 -","- C6 H5 N7 O0.4 -","- C96 H80 N112 O6.4 -","16","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620014493","","x-ray","1.54184","CuKα","","0.0374","0.0346","","","0.0974","0.1009","","","","","","1.037","","","","has coordinates","259226","2020-11-24","05:11:14",""
"2108715","28.1314","0.0004","28.1314","0.0004","4.09378","0.0001","90","","90","","90","","3239.72","0.1","200","0.1","200","0.1","","","","","","","","4","I 41/a :2","-I 4ad","88","","3-methyl-6-azido-1,2,4-triazolo[4,3-b]pyridazine","","- C6 H5 N7 O0.4 -","- C6 H5 N7 O0.4 -","- C96 H80 N112 O6.4 -","16","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620014493","","x-ray","1.54184","CuKα","","0.0376","0.0351","","","0.0976","0.1009","","","","","","1.043","","","","has coordinates,has Fobs","259226","2020-11-24","05:11:14",""
"2108716","28.1081","0.0004","28.1081","0.0004","4.06918","0.00011","90","","90","","90","","3214.92","0.11","150","0.1","150","0.1","","","","","","","","4","I 41/a :2","-I 4ad","88","","3-methyl-6-azido-1,2,4-triazolo[4,3-b]pyridazine","","- C6 H5 N7 O0.4 -","- C6 H5 N7 O0.4 -","- C96 H80 N112 O6.4 -","16","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620014493","","x-ray","1.54184","CuKα","","0.0374","0.0351","","","0.0947","0.0971","","","","","","1.04","","","","has coordinates,has Fobs","259226","2020-11-24","05:11:14",""
"2108717","28.0757","0.0005","28.0757","0.0005","4.04859","0.00012","90","","90","","90","","3191.28","0.12","100","0.1","100","0.1","","","","","","","","4","I 41/a :2","-I 4ad","88","","3-methyl-6-azido-1,2,4-triazolo[4,3-b]pyridazine","","- C6 H5 N7 O0.4 -","- C6 H5 N7 O0.4 -","- C96 H80 N112 O6.4 -","16","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620014493","","x-ray","1.54184","CuKα","","0.0368","0.0353","","","0.0965","0.098","","","","","","1.048","","","","has coordinates,has Fobs","259226","2020-11-24","05:11:14",""
"2108718","28.275","0.003","28.275","0.003","4.1124","0.0012","90","","90","","90","","3287.8","1.1","296","2","296","2","100000","","100000","","","","","4","I 41/a :2","-I 4ad","88","","3-methyl-6-azido-1,2,4-triazolo[4,3-b]pyridazine","","- C6 H5 N7 O0.5 -","- C6 H5 N7 O0.5 -","- C96 H80 N112 O8 -","16","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620014493","","x-ray","0.71073","MoKα","","0.1997","0.0798","","","0.1513","0.1986","","","","","","1.089","","","","has coordinates","259226","2020-11-24","05:11:14",""
"2108719","28.18","0.006","28.18","0.006","4.0701","0.0017","90","","90","","90","","3232.1","1.7","296","2","296","2","230000","","230000","","","","","4","I 41/a :2","-I 4ad","88","","3-methyl-6-azido-1,2,4-triazolo[4,3-b]pyridazine","","- C6 H5 N7 O0.6 -","- C6 H5 N7 O0.6 -","- C96 H80 N112 O9.6 -","16","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620014493","","x-ray","0.71073","MoKα","","0.1858","0.0827","","","0.1868","0.234","","","","","","1.075","","","","has coordinates","259226","2020-11-24","05:11:14",""
"2108720","27.972","0.006","27.972","0.006","3.9991","0.0008","90","","90","","90","","3129","1.1","296","2","296","2","580000","","580000","","","","","4","I 41/a :2","-I 4ad","88","","3-methyl-6-azido-1,2,4-triazolo[4,3-b]pyridazine","","- C6 H5 N7 O0.5 -","- C6 H5 N7 O0.5 -","- C96 H80 N112 O8 -","16","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Crystal design by CH···N and N···N interactions: high-pressure structures of high-nitrogen-content azido-triazolopyridazines compounds","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620014493","","x-ray","0.71073","MoKα","","0.3085","0.0843","","","0.1658","0.2482","","","","","","0.963","","","","has coordinates","259226","2020-11-24","05:11:14",""
"2108721","54.285","0.005","5.5843","0.0003","14.8411","0.001","90","","90","","90","","4499","0.6","90","1","90","1","","","","","","","","4","P c a 21","P 2c -2ac","29","","","","- C25 H34 O2 S -","- C25 H34 O2 S -","- C200 H272 O16 S8 -","8","2","DK5101","Deptuch, Aleksandra; Jaworska-Gołab, Teresa; Kusz, Joachim; Ksiażek, Maria; Nagao, Keigo; Matsumoto, Takashi; Yamano, Akihito; Ossowska-Chruściel, Mirosława D.; Chruściel, Janusz; Marzec, Monika","Single crystal X-ray structure determination and temperature-dependent structural studies of the smectogenic compound 7OS5","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620014481","","","1.54178","CuKα","","0.1542","0.115","","","0.2656","0.2987","","","","","","1.052","","","","has coordinates,has Fobs","259227","2020-11-24","05:12:01",""
"2108722","7.4598","0.0002","7.4598","0.0002","7.4598","0.0001","90","","90","","90","","415.128","0.017","88","1","88","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","","","- B12 Yb -","- B12 Yb -","- B48 Yb4 -","4","0.0208333","","Bolotina, Nadezhda; Khrykina, Olga; Azarevich, Andrey; Gavrilkin, Sergey; Sluchanko, Nikolay","Fine details of crystal structure and atomic vibrations in YbB~12~ with a metal‒insulator transition","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013566","","x-ray","0.71073","MoKα","","0.0099","0.0099","","","0.0133","0.0133","","","","1.03","1.03","1.03","","","","has coordinates,has Fobs","259228","2020-11-24","05:13:26",""
"2108723","7.46","0.0002","7.46","0.0002","7.46","0.0001","90","","90","","90","","415.161","0.017","99.91","0.19","99.91","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","","","- B12 Yb -","- B12 Yb -","- B48 Yb4 -","4","0.0208333","","Bolotina, Nadezhda; Khrykina, Olga; Azarevich, Andrey; Gavrilkin, Sergey; Sluchanko, Nikolay","Fine details of crystal structure and atomic vibrations in YbB~12~ with a metal‒insulator transition","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013566","","x-ray","0.71073","MoKα","","0.01","0.01","","","0.0138","0.0138","","","","1.06","1.06","1.06","","","","has coordinates,has Fobs","259228","2020-11-24","05:13:27",""
"2108724","7.4602","0.0002","7.4602","0.0002","7.4602","0.0001","90","","90","","90","","415.194","0.017","109.99","0.12","109.99","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","","","- B12 Yb -","- B12 Yb -","- B48 Yb4 -","4","0.0208333","","Bolotina, Nadezhda; Khrykina, Olga; Azarevich, Andrey; Gavrilkin, Sergey; Sluchanko, Nikolay","Fine details of crystal structure and atomic vibrations in YbB~12~ with a metal‒insulator transition","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013566","","x-ray","0.71073","MoKα","","0.0112","0.0112","","","0.0159","0.0159","","","","1","1","1","","","","has coordinates,has Fobs","259228","2020-11-24","05:13:27",""
"2108725","7.4603","0.0002","7.4603","0.0002","7.4603","0.0002","90","","90","","90","","415.211","0.019","119.9","0.3","119.9","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","","","- B12 Yb -","- B12 Yb -","- B48 Yb4 -","4","0.0208333","","Bolotina, Nadezhda; Khrykina, Olga; Azarevich, Andrey; Gavrilkin, Sergey; Sluchanko, Nikolay","Fine details of crystal structure and atomic vibrations in YbB~12~ with a metal‒insulator transition","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013566","","x-ray","0.71073","MoKα","","0.0081","0.0081","","","0.0107","0.0107","","","","1.02","1.02","1.02","","","","has coordinates,has Fobs","259228","2020-11-24","05:13:27",""
"2108726","7.4584","0.0003","7.4584","0.0002","7.4584","0.0002","90","","90","","90","","414.89","0.02","130.02","0.15","130.02","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","","","- B12 Yb -","- B12 Yb -","- B48 Yb4 -","4","0.0208333","","Bolotina, Nadezhda; Khrykina, Olga; Azarevich, Andrey; Gavrilkin, Sergey; Sluchanko, Nikolay","Fine details of crystal structure and atomic vibrations in YbB~12~ with a metal‒insulator transition","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013566","","x-ray","0.71073","MoKα","","0.0114","0.0114","","","0.0167","0.0167","","","","1.05","1.05","1.05","","","","has coordinates,has Fobs","259228","2020-11-24","05:13:27",""
"2108727","7.4585","0.0002","7.4585","0.0002","7.4585","0.0001","90","","90","","90","","414.911","0.017","139.9","0.3","139.9","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","","","- B12 Yb -","- B12 Yb -","- B48 Yb4 -","4","0.0208333","","Bolotina, Nadezhda; Khrykina, Olga; Azarevich, Andrey; Gavrilkin, Sergey; Sluchanko, Nikolay","Fine details of crystal structure and atomic vibrations in YbB~12~ with a metal‒insulator transition","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013566","","x-ray","0.71073","MoKα","","0.0116","0.0116","","","0.0164","0.0164","","","","1.03","1.03","1.03","","","","has coordinates,has Fobs","259228","2020-11-24","05:13:27",""
"2108728","7.4599","0.0002","7.4599","0.0002","7.4599","0.0001","90","","90","","90","","415.144","0.017","159.97","0.1","159.97","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","","","- B12 Yb -","- B12 Yb -","- B48 Yb4 -","4","0.0208333","","Bolotina, Nadezhda; Khrykina, Olga; Azarevich, Andrey; Gavrilkin, Sergey; Sluchanko, Nikolay","Fine details of crystal structure and atomic vibrations in YbB~12~ with a metal‒insulator transition","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013566","","x-ray","0.71073","MoKα","","0.0106","0.0106","","","0.014","0.014","","","","1.08","1.08","1.08","","","","has coordinates,has Fobs","259228","2020-11-24","05:13:27",""
"2108729","7.4608","0.00003","7.4608","0.00003","7.4608","0.00002","90","","90","","90","","415.295","0.003","200.01","0.18","200","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","","","- B12 Yb -","- B12 Yb -","- B48 Yb4 -","4","0.0208333","","Bolotina, Nadezhda; Khrykina, Olga; Azarevich, Andrey; Gavrilkin, Sergey; Sluchanko, Nikolay","Fine details of crystal structure and atomic vibrations in YbB~12~ with a metal‒insulator transition","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013566","","x-ray","0.71073","MoKα","","0.0116","0.0116","","","0.0161","0.0161","","","","1.08","1.08","1.08","","","","has coordinates,has Fobs","259228","2020-11-24","05:13:27",""
"2108730","7.4629","0.0001","7.4629","0.0001","7.4629","0.0001","90","","90","","90","","415.645","0.01","293","0.1","293","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","","","- B12 Yb -","- B12 Yb -","- B48 Yb4 -","4","0.0208333","","Bolotina, Nadezhda; Khrykina, Olga; Azarevich, Andrey; Gavrilkin, Sergey; Sluchanko, Nikolay","Fine details of crystal structure and atomic vibrations in YbB~12~ with a metal‒insulator transition","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013566","","x-ray","0.71073","MoKα","","0.0163","0.0163","","","0.0229","0.0229","","","","1.01","1.01","1.01","","","","has coordinates,has Fobs","259228","2020-11-24","05:13:27",""
"2108731","5.1732","0.0018","8.286","0.003","22.264","0.008","90","","90","","90","","954.3","0.6","298","2","298","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","4-Methylhippuric acid polymorph I","2-[(4-Methylbenzoyl)amino]ethanoic acid","","- C10 H11 N O3 -","- C10 H11 N O3 -","- C40 H44 N4 O12 -","4","1","","Guillén, Marilia; Mora, Asiloé J.; Belandria, Lusbely M.; Seijas, Luis E.; Ramírez, Jeans W.; Burgos, José L.; Rincón, Luis; Delgado, Gerzon E.","Two conformational polymorphs of 4-methylhippuric acid","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013773","","","0.71073","MoKα","","0.0296","0.027","","","0.0692","0.0713","","","","","","1.031","","","","has coordinates,has Fobs","259229","2020-11-24","05:14:06",""
"2108732","9.59","0.003","8.67","0.003","23.811","0.007","90","","94.364","0.01","90","","1974","1.1","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","4-Methylhippuric acid polymorph II","2-[(4-Methylbenzoyl)amino]ethanoic acid","","- C10 H11 N O3 -","- C10 H11 N O3 -","- C80 H88 N8 O24 -","8","2","","Guillén, Marilia; Mora, Asiloé J.; Belandria, Lusbely M.; Seijas, Luis E.; Ramírez, Jeans W.; Burgos, José L.; Rincón, Luis; Delgado, Gerzon E.","Two conformational polymorphs of 4-methylhippuric acid","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620013773","","","0.71073","MoKα","","0.1086","0.0486","","","0.0988","0.1217","","","","","","1.023","","","","has coordinates,has Fobs","259229","2020-11-24","05:14:07",""
"2108733","9.4054","0.0008","10.4228","0.0011","11.9607","0.0008","96.683","0.004","95.288","0.003","104.474","0.003","1118.59","0.17","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","C17 H20 N4 S, C6 H6 O","","- C23 H26 N4 O S -","- C23 H26 N4 O S -","- C46 H52 N8 O2 S2 -","2","1","","Andrusenko, Iryna; Potticary, Jason; Hall, Simon R.; Gemmi, Mauro","A new olanzapine cocrystal obtained from volatile deep eutectic solvents and determined by 3D electron diffraction","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620012779","","","0.0335","electron","","0.3896","0.314","","","0.5996","0.6255","","","","","","3.016","","","","has coordinates,has Fobs","259230","2020-11-24","05:14:35",""
"2108734","9.4051","0.0009","10.4236","0.0011","11.9619","0.0008","96.686","0.004","95.2878","0.0027","104.474","0.003","1118.74","0.18","","","300","","","","100","","","","","5","P -1","-P 1","2","","","","- C23 H26 N4 O S -","- C23 H26 N4 O S -","- C46 H52 N8 O2 S2 -","2","1","","Andrusenko, Iryna; Potticary, Jason; Hall, Simon R.; Gemmi, Mauro","A new olanzapine cocrystal obtained from volatile deep eutectic solvents and determined by 3D electron diffraction","Acta Crystallographica Section B","2020","76","6","","","10.1107/S2052520620012779","powder diffraction","x-ray","1.5405","Kα~1,2~","","","","","","0.03019","","0.03512","","2.931","","","","","","","has coordinates","259230","2020-11-24","05:14:36",""
"2109072","5.8522","0.0008","8.236","0.003","5.867","0.005","90","","90","","90","","282.8","0.3","443","","443","","","","","","","","","3","I m m a","-I 2b 2","74","","","","- Hf O3 Pb -","- Hf O3 Pb -","- Hf4 O12 Pb4 -","4","0.25","","Bosak, Alexei; Svitlyk, Volodymyr; Arakcheeva, Alla; Burkovsky, Roman; Diadkin, Vadim; Roleder, Krystian; Chernyshov, Dmitry","Incommensurate crystal structure of PbHfO~3~","Acta Crystallographica Section B","2020","76","1","7","12","10.1107/S205252061901494X","","x-ray","0.77865","synchrotron","","0.0456","0.0432","","","0.1305","0.1326","","","","4.4","4.4","3.69","","","","has coordinates,has Fobs","278858","2022-10-28","14:35:32",""