# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-05-17T13:56:04+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 = 75 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
"2021616","6.6775","0.0005","5.0982","0.0004","4.19239","0.00029","90","","109.259","0.0013","90","","134.736","0.017","293","2","293","2","","","","","","","","4","C 1 2 1","C 2y","5","","Barium Calcium Carbonate","","- C2 Ba Ca O6 -","- C2 Ba Ca O6 -","- C2 Ba Ca O6 -","1","0.25","","Spahr, Dominik; Bayarjargal, Lkhamsuren; Vinograd, Victor; Luchitskaia, Rita; Milman, Victor; Winkler, Björn","A new BaCa(CO3)2 polymorph","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","","","10.1107/S2052520619003238","powder diffraction","x-ray","1.54056","CuKα","","","","","","","","0.13286","","","","","","","","","has coordinates,has Fobs","215128","2020-10-21","18:00:00",""
"2021771","6.059","0.003","37.243","0.007","6.577","0.003","90","0.03","105.12","0.03","90","0.03","1432.8","1","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C13 H16 N Na O5 -","- C13 H16 N Na O5 -","- C52 H64 N4 Na4 O20 -","4","1","","Krawczyk, Marta S.; Majerz, Irena","The Na—O bond in sodium fenamate","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","5","","","10.1107/S2052520619009065","","","1.5418","CuKα","","0.0689","0.0656","","","0.1779","0.1814","","","","","","1.072","","","","has coordinates,has Fobs","218154","2020-10-21","18:00:00",""
"2021853","17.3128","0.0009","17.3128","0.0009","10.6019","0.0009","90","","90","","120","","2752","0.3","293","","293","","0.69","","","","","","","6","R -3 :H","-R 3","148","Ne-MAPbI3","neon methylammonium lead iodide","","- C H6 I3 N Ne0.424 Pb -","- C1.00005 I3 N1.00005 Ne0.42345 Pb -","- C12.0006 I36 N12.0006 Ne5.0814 Pb12 -","12","0.666667","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.0917","0.0695","","","0.0691","0.0776","","","","2.2","2.2","1.69","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021854","17.0325","0.0009","17.0325","0.0009","10.4338","0.0005","90","","90","","120","","2621.4","0.2","293","","293","","1.5","","","","","","","6","R -3 :H","-R 3","148","Ne-MAPbI3","neon methylammonium lead iodide","","- C H6 I3 N Ne0.601 Pb -","- C1.00005 I3 N1.00005 Ne0.60075 Pb -","- C12.0006 I36 N12.0006 Ne7.209 Pb12 -","12","0.666667","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.0716","0.0488","","","0.0519","0.0591","","","","1.94","1.94","1.73","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021855","16.7757","0.0009","16.7757","0.0009","10.2267","0.0005","90","","90","","120","","2492.5","0.2","293","","293","","2.69","","","","","","","6","R -3 :H","-R 3","148","Ne-MAPbI3","neon methylammonium lead iodide","","- C H6 I3 N Ne0.91 Pb -","- C1.00005 I3 N1.00005 Ne0.9105 Pb -","- C12.0006 I36 N12.0006 Ne10.926 Pb12 -","12","0.666667","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.1045","0.0841","","","0.0804","0.0828","","","","2.9","2.9","2.27","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021856","11.435","0.003","11.437","0.003","11.442","0.003","90","","90","","90","","1496.4","0.7","293","","293","","4.56","","","","","","","6","I m 2 m","I -2 -2","44","Ne-MAPbI3","neon methylammonium lead iodide","","- C H6 I3 N Ne1.098 Pb -","- C0.5 I3 N0.5 Ne1.09825 Pb -","- C4 I24 N4 Ne8.786 Pb8 -","8","1","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.232","0.0578","","","0.0476","0.0727","","","","1.07","1.07","0.88","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021857","11.196","0.003","11.197","0.003","11.201","0.003","90","","90","","90","","1404.2","0.7","293","","293","","7.4","","","","","","","5","I m 2 m","I -2 -2","44","Ne-MAPbI3","neon methylammonium lead iodide","","- C0.25 I3 N0.25 Ne1.412 Pb -","- C0.25 I3 N0.25 Ne1.5 Pb -","- C2 I24 N2 Ne12 Pb8 -","8","1","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.1463","0.0566","","","0.0517","0.0681","","","","1","1","0.87","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021858","10.701","0.005","10.701","0.005","10.622","0.005","90","","90","","90","","1216.3","1","293","","293","","16.43","","","","","","","3","I 4/m m m","-I 4 2","139","Ne-MAPbI3","neon lead iodide","","- I3 Ne2.166 Pb -","- I3 Ne2.1659 Pb -","- I24 Ne17.3272 Pb8 -","8","0.25","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.1545","0.051","","","0.0429","0.0573","","","","2.17","2.17","1.44","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021859","10.538","0.005","10.538","0.005","10.379","0.005","90","","90","","90","","1152.6","1","293","","293","","20.27","","","","","","","3","I 4/m m m","-I 4 2","139","Ne-MAPbI3","neon lead iodide","","- I3 Ne2.5 Pb -","- I2.75 Ne2.5 Pb -","- I22 Ne20 Pb8 -","8","0.25","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.1264","0.0432","","","0.045","0.0579","","","","2.67","2.67","1.52","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021860","8.876","0.001","8.876","0.001","12.672","0.001","90","","90","","90","","998.34","0.18","293","","293","","","","","","","","Decompressed crystal taken at ambient conditions in 4 weeks after exposure at P = 20.27 GPa within the Ne pressure transmitting media","6","I 4 2 2","I 4 2","97","Ne-MAPbI3","neon methylammonium lead iodide","","- C H6 I3 N Ne0.973 Pb -","- C H6 I3 N Ne0.973 Pb -","- C4 H24 I12 N4 Ne3.892 Pb4 -","4","0.25","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","x-ray","0.7153","synchrotron","","0.0492","0.035","","","0.0469","0.049","","","","1.92","1.92","1.73","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021861","8.85","0.005","8.85","0.005","12.52","0.005","90","","90","","90","","980.6","0.9","293","","293","","","","","","","","","6","P 42 b c","P 4c -2ab","106","Ar-MAPbI3","argon methylammonium lead iodide","","- C H6 Ar0.756 I3 N Pb -","- C Ar0.756 I3 N Pb -","- C4 Ar3.024 I12 N4 Pb4 -","4","0.5","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.1025","0.0485","","","0.0537","0.0728","","","","1.75","1.75","1.44","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021862","8.7468","0.0015","8.7468","0.0015","12.398","0.001","90","","90","","90","","948.5","0.2","293","","293","","0.49","","","","","","","6","P 42 b c","P 4c -2ab","106","Ar-MAPbI3","argon methylammonium lead iodide","","- C H6 Ar I3 N Pb -","- C Ar I3 N Pb -","- C4 Ar4 I12 N4 Pb4 -","4","0.5","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.1263","0.0679","","","0.0645","0.0858","","","","2.12","2.12","1.8","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021863","8.7222","0.0015","8.7222","0.0015","11.9979","0.0015","90","","90","","90","","912.8","0.2","293","","293","","","","","","","","","6","P 42 b c","P 4c -2ab","106","Ar-MAPbI3","argon methylammonium lead iodide","","- C H6 Ar1.337 I3 N Pb -","- C Ar1.34 I3 N Pb -","- C4 Ar5.36 I12 N4 Pb4 -","4","0.5","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.1968","0.0787","","","0.0789","0.1149","","","","2.45","2.45","1.82","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021864","12.1294","0.0012","12.1415","0.0012","12.1734","0.0015","90","","90","","90","","1792.8","0.3","293","","293","","","","","","","","","6","I m m m","-I 2 2","71","Ar-MAPbI3","argon methylammonium lead iodide","","- C H6 Ar1.4 I3 N Pb -","- C Ar1.4005 I3 N Pb -","- C8 Ar11.204 I24 N8 Pb8 -","8","0.5","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.1469","0.0859","","","0.0893","0.1083","","","","1.96","1.96","1.4","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021865","12.0192","0.001","12.0195","0.001","12.0213","0.001","90","","90","","90","","1736.7","0.3","293","","293","","2.1","","","","","","","6","I m m m","-I 2 2","71","Ar-MAPbI3","argon methylammonium lead iodide","","- C0.5 H6 Ar1.781 I3 N1.5 Pb -","- C Ar1.7805 I3 N Pb -","- C8 Ar14.244 I24 N8 Pb8 -","8","0.5","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.1891","0.0841","","","0.0788","0.1238","","","","1.39","1.39","1.01","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021866","11.9","0.001","11.99","0.001","11.92","0.001","90","","90","","90","","1700.8","0.2","293","","293","","2.39","","","","","","","6","I m m m","-I 2 2","71","Ar-MAPbI3","argon methylammonium lead iodide","","- C H6 Ar1.75 I3 N Pb -","- C Ar1.75 I3 N Pb -","- C8 Ar14 I24 N8 Pb8 -","8","0.5","","Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre","Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","3","361","","10.1107/S2052520619004554","","synchrotron","0.3738","synchrotron","","0.2353","0.0662","","","0.0632","0.1442","","","","2.11","2.11","1.08","","","","has coordinates","245750","2020-10-21","18:00:00",""
"2021919","8.8782","0.0013","6.9117","0.001","16.398","0.002","90","","98.288","0.006","90","","995.7","0.2","100","2","100","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C12 H4 N4 -","- C12 H4 N4 -","- C48 H16 N16 -","4","0.5","","Shukla, Rahul; Ruzié, Christian; Schweicher, Guillaume; Kennedy, Alan R.; Geerts, Yves H.; Chopra, Deepak; Chattopadhyay, Basab","Insight from electron density and energy framework analysis on the structural features of F x -TCNQ (x = 0, 2, 4) family of molecules","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","1","71","","10.1107/S2052520618017109","","","0.71073","MoKα","","0.0823","0.0462","","","0.1083","0.118","","","","","","1.06","","","","has coordinates","246120","2020-10-21","18:00:00",""
"2021920","9.8303","0.0009","5.4679","0.0005","19.2479","0.0017","90","","102.417","0.005","90","","1010.4","0.16","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C12 H2 F2 N4 -","- C12 H2 F2 N4 -","- C48 H8 F8 N16 -","4","1","","Shukla, Rahul; Ruzié, Christian; Schweicher, Guillaume; Kennedy, Alan R.; Geerts, Yves H.; Chopra, Deepak; Chattopadhyay, Basab","Insight from electron density and energy framework analysis on the structural features of F x -TCNQ (x = 0, 2, 4) family of molecules","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","1","71","","10.1107/S2052520618017109","","","0.71073","MoKα","","0.0798","0.0509","","","0.111","0.124","","","","","","1.045","","","","has coordinates","246120","2020-10-21","18:00:00",""
"2021921","10.1713","0.0019","5.867","0.0012","8.8512","0.0017","90","","106.969","0.007","90","","505.2","0.17","100","2","100","2","","","","","","","","4","C 1 2/m 1","-C 2y","12","","","","- C12 H2 F2 N4 -","- C12 H2 F2 N4 -","- C24 H4 F4 N8 -","2","0.25","","Shukla, Rahul; Ruzié, Christian; Schweicher, Guillaume; Kennedy, Alan R.; Geerts, Yves H.; Chopra, Deepak; Chattopadhyay, Basab","Insight from electron density and energy framework analysis on the structural features of F x -TCNQ (x = 0, 2, 4) family of molecules","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","1","71","","10.1107/S2052520618017109","","","0.71073","MoKα","","0.0622","0.0469","","","0.1018","0.1091","","","","","","1.095","","","","has coordinates","246120","2020-10-21","18:00:00",""
"2021922","9.1905","0.0018","8.0558","0.0017","14.564","0.003","90","","90","","90","","1078.3","0.4","100","2","100","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- C12 F4 N4 -","- C12 F4 N4 -","- C48 F16 N16 -","4","0.5","","Shukla, Rahul; Ruzié, Christian; Schweicher, Guillaume; Kennedy, Alan R.; Geerts, Yves H.; Chopra, Deepak; Chattopadhyay, Basab","Insight from electron density and energy framework analysis on the structural features of F x -TCNQ (x = 0, 2, 4) family of molecules","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","1","71","","10.1107/S2052520618017109","","","0.71073","MoKα","","0.1403","0.0708","","","0.1147","0.133","","","","","","1.119","","","","has coordinates","246120","2020-10-21","18:00:00",""
"2021923","19.8403","0.0007","6.3303","0.0002","19.0314","0.0007","90","","90","","90","","2390.25","0.14","243","2","243","2","","","","","","","","5","P c a 21","P 2c -2ac","29","1, 2 diammonium penta-chloro bismuthate [(NH3)2(CH2)3]BiCl5","","","- C3 H12 Bi Cl5 N2 -","- C3 H12 Bi Cl5 N2 -","- C24 H96 Bi8 Cl40 N16 -","8","2","RA5062","Abdel-Aal, Seham K.; Abdel-Rahman, Ahmed S.; Gamal, Wafia M.; Abdel-Kader, Mohamed; Ayoub, Hany S.; El-Sherif, Ashraf F.; Kandeel, M. F.; Bozhko, S.; Yakimov, E. E.; Yakimov, E. B.","Crystal structure, vibrational spectroscopy and optical properties of a one-dimensional organic–inorganic hybrid perovskite of [NH3CH2CH(NH3)CH2]BiCl5","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2019","75","5","880","","10.1107/S2052520619011314","","x-ray","0.71073","MoKα","","0.0315","0.0226","","","0.0393","0.0416","","","","","","1.051","","","","has coordinates","288248","2023-12-12","12:55:27",""
"2108353","9.797","0.003","10.56","0.003","10.656","0.003","87.528","0.01","69.844","0.008","87.528","0.009","1033.5","0.5","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","","","- C38 H42 N8 Se6 -","- C38 H42 N8 Se6 -","- C38 H42 N8 Se6 -","1","0.5","","Riel, Asia Marie S.; Jeannin, Olivier; Berryman, Orion B.; Fourmigué, Marc","Co-crystals of an organic triselenocyanate with ditopic Lewis bases: recurrent chalcogen bond interactions motifs","Acta Crystallographica Section B","2019","75","1","34","38","10.1107/S2052520618017778","","x-ray","0.71073","MoKα","","0.087","0.0407","","","0.0787","0.0923","","","","","","1.002","","","","has coordinates","219800","2020-10-21","18:00:00",""
"2108354","10.008","0.002","10.4345","0.0019","10.76","0.002","93.538","0.005","117.528","0.005","95.282","0.005","985.3","0.3","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C36 H34 N6 O2 Se6 -","- C36 H34 N6 O2 Se6 -","- C36 H34 N6 O2 Se6 -","1","0.5","","Riel, Asia Marie S.; Jeannin, Olivier; Berryman, Orion B.; Fourmigué, Marc","Co-crystals of an organic triselenocyanate with ditopic Lewis bases: recurrent chalcogen bond interactions motifs","Acta Crystallographica Section B","2019","75","1","34","38","10.1107/S2052520618017778","","x-ray","0.71073","MoKα","","0.1368","0.0538","","","0.114","0.1404","","","","","","1.003","","","","has coordinates","219800","2020-10-21","18:00:00",""
"2108355","10.187","0.003","10.415","0.002","11.232","0.003","75.891","0.008","82.213","0.009","61.753","0.008","1017.8","0.5","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C36 H34 N8 O4 Se6 -","- C36 H34 N8 O4 Se6 -","- C36 H34 N8 O4 Se6 -","1","0.5","","Riel, Asia Marie S.; Jeannin, Olivier; Berryman, Orion B.; Fourmigué, Marc","Co-crystals of an organic triselenocyanate with ditopic Lewis bases: recurrent chalcogen bond interactions motifs","Acta Crystallographica Section B","2019","75","1","34","38","10.1107/S2052520618017778","","x-ray","0.71073","MoKα","","0.0913","0.0419","","","0.089","0.1061","","","","","","0.973","","","","has coordinates","219800","2020-10-21","18:00:00",""
"2108356","8.6339","0.0002","8.6339","0.0002","21.8874","0.0007","90","","90","","90","","1631.58","0.07","296","2","296","2","","","","","","","","3","I 41/a c d","-I 4bd 2c","142","","","","- Al72 Au2.5 Ir29.5 -","- Al72 Au2.5008 Ir29.52 -","- Al72 Au2.5008 Ir29.52 -","1","","","Kadok, Joris; de Weerd, Marie-Cécile; Boulet, Pascal; Fournée, Vincent; Ledieu, Julian","A new ternary compound with the BGa~8~Ir~4~ structure type in the Al‒Au‒Ir system","Acta Crystallographica Section B","2019","75","1","49","52","10.1107/S2052520618016712","","","0.71073","MoKα","","0.025","0.0165","","","0.0388","0.0432","","","","","","1.127","","","","has coordinates,has Fobs","213456","2020-10-21","18:00:00",""
"2108357","6.6235","0.0003","9.4208","0.0004","12.5188","0.0005","90","","90","","90","","781.16","0.06","173","2","173","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C6 H3 Cu F N4 O2 -","- C6 H3 Cu F N4 O2 -","- C24 H12 Cu4 F4 N16 O8 -","4","1","","Ming, Mei; Shi, Jun","Solvent-mediated structural transformations of copper(II) coordination polymers induced by different short-chain alcohols","Acta Crystallographica Section B","2019","75","1","","","10.1107/S2052520618017481","","","0.71073","MoKα","","0.019","0.0183","","","0.0435","0.0438","","","","","","1.041","","","","has coordinates","213283","2020-10-21","18:00:00",""
"2108358","10.441","0.002","8.058","0.0016","19.542","0.004","90","","95.92","0.03","90","","1635.4","0.6","173","2","173","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C26 H20 Cu3 F4 N10 O10 -","- C26 H20 Cu3 F4 N10 O10 -","- C52 H40 Cu6 F8 N20 O20 -","2","0.5","","Ming, Mei; Shi, Jun","Solvent-mediated structural transformations of copper(II) coordination polymers induced by different short-chain alcohols","Acta Crystallographica Section B","2019","75","1","","","10.1107/S2052520618017481","","","0.71073","MoKα","","0.0402","0.0295","","","0.0704","0.0744","","","","","","1.054","","","","has coordinates,has Fobs","213283","2020-10-21","18:00:00",""
"2108359","10.3405","0.0015","8.6279","0.0013","19.594","0.003","90","","98.153","0.003","90","","1730.4","0.4","173","2","173","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C28 H24 Cu3 F4 N10 O10 -","- C28 H24 Cu3 F4 N10 O10 -","- C56 H48 Cu6 F8 N20 O20 -","2","0.5","","Ming, Mei; Shi, Jun","Solvent-mediated structural transformations of copper(II) coordination polymers induced by different short-chain alcohols","Acta Crystallographica Section B","2019","75","1","","","10.1107/S2052520618017481","","","0.71073","MoKα","","0.0578","0.0464","","","0.1265","0.1345","","","","","","1.123","","","","has coordinates,has disorder,has Fobs","213283","2020-10-21","18:00:00",""
"2108360","7.2091","0.0008","12.3296","0.0013","13.5573","0.0014","99.68","0.002","101.459","0.002","90.199","0.002","1163.4","0.2","173","2","173","2","","","","","","","","6","P -1","-P 1","2","","","","- C38 H24 Cu5 F6 N18 O14 -","- C38 H24 Cu5 F6 N18 O14 -","- C38 H24 Cu5 F6 N18 O14 -","1","0.5","","Ming, Mei; Shi, Jun","Solvent-mediated structural transformations of copper(II) coordination polymers induced by different short-chain alcohols","Acta Crystallographica Section B","2019","75","1","","","10.1107/S2052520618017481","","","0.71073","MoKα","","0.0374","0.0307","","","0.0725","0.0757","","","","","","1.033","","","","has coordinates,has Fobs","213283","2020-10-21","18:00:00",""
"2108361","6.7486","0.0003","10.5419","0.0004","15.658","0.0007","81.293","0.003","79.732","0.002","79.974","0.003","1071.02","0.08","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C16 H22 N10 O10 -","- C16 H22 N10 O10 -","- C32 H44 N20 O20 -","2","1","","Gryl, Marlena; Kozieł, Marcin; Stadnicka, Katarzyna M.","A proposal for coherent nomenclature of multicomponent crystals","Acta Crystallographica Section B","2019","75","1","","","10.1107/S2052520618015858","","","0.71073","MoKα","","0.0861","0.0449","","","0.0984","0.111","","","","","","1.024","","","","has coordinates,has Fobs","213284","2020-10-21","18:00:00",""
"2108362","4.064","0.008","16.58","0.03","17.57","0.03","90","","91.53","0.05","90","","1183","4","150","","150","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C17 H10 N2 -","- C17 H10 N2 -","- C68 H40 N8 -","4","1","","Kader, Thomas; Stöger, Berthold; Fröhlich, Johannes; Kautny, Paul","The phase transitions of 4-aminopyridine-based indolocarbazoles: twinning, local- and pseudo-symmetry","Acta Crystallographica Section B","2019","75","1","97","106","10.1107/S2052520618017341","","","0.71073","MoKα","","0.0984","0.055","","","0.1099","0.1284","","","","","","1.017","","","","has coordinates,has Fobs","213457","2020-10-21","18:00:00",""
"2108363","4.1239","0.0008","16.404","0.003","17.252","0.003","90","","90","","90","","1167.1","0.4","280","","280","","","","","","","","","3","P c c n","-P 2ab 2ac","56","","","","- C17 H10 N2 -","- C17 H10 N2 -","- C68 H40 N8 -","4","0.5","","Kader, Thomas; Stöger, Berthold; Fröhlich, Johannes; Kautny, Paul","The phase transitions of 4-aminopyridine-based indolocarbazoles: twinning, local- and pseudo-symmetry","Acta Crystallographica Section B","2019","75","1","97","106","10.1107/S2052520618017341","","","0.71073","MoKα","","0.0994","0.0425","","","0.0933","0.1185","","","","","","1.004","","","","has coordinates,has Fobs","213457","2020-10-21","18:00:00",""
"2108364","7.394","0.009","10.953","0.013","29.06","0.03","90","","90","","90","","2353","5","150","","150","","","","","","","","","3","P c a 21","P 2c -2ac","29","","","","- C17 H10 N2 -","- C17 H10 N2 -","- C136 H80 N16 -","8","2","","Kader, Thomas; Stöger, Berthold; Fröhlich, Johannes; Kautny, Paul","The phase transitions of 4-aminopyridine-based indolocarbazoles: twinning, local- and pseudo-symmetry","Acta Crystallographica Section B","2019","75","1","97","106","10.1107/S2052520618017341","","","0.71073","MoKα","","0.1344","0.0975","","","0.2419","0.2756","","","","","","1.034","","","","has coordinates,has Fobs","213457","2020-10-21","18:00:00",""
"2108365","8.2204","0.0015","10.898","0.002","26.905","0.005","90","","98.691","0.004","90","","2382.6","0.8","270","","270","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","","","- C17 H10 N2 -","- C17 H10 N2 -","- C136 H80 N16 -","8","2","","Kader, Thomas; Stöger, Berthold; Fröhlich, Johannes; Kautny, Paul","The phase transitions of 4-aminopyridine-based indolocarbazoles: twinning, local- and pseudo-symmetry","Acta Crystallographica Section B","2019","75","1","97","106","10.1107/S2052520618017341","","","0.71073","MoKα","","0.1679","0.0911","","","0.2233","0.2797","","","","","","1.056","","","","has coordinates,has Fobs","213457","2020-10-21","18:00:00",""
"2108366","19.316","0.004","3.7013","0.0008","7.7676","0.0018","90","","90","","90","","555.3","0.2","100","","100","","","","","","","","","3","P m n 21","P 2ac -2","31","","","","- C16 H9 N3 -","- C16 H9 N3 -","- C32 H18 N6 -","2","0.5","","Kader, Thomas; Stöger, Berthold; Fröhlich, Johannes; Kautny, Paul","The phase transitions of 4-aminopyridine-based indolocarbazoles: twinning, local- and pseudo-symmetry","Acta Crystallographica Section B","2019","75","1","97","106","10.1107/S2052520618017341","","","0.71073","MoKα","","0.0469","0.0405","","","0.0998","0.1041","","","","","","1.07","","","","has coordinates,has disorder,has Fobs","213457","2020-10-21","18:00:00",""
"2108367","4.0049","0.0013","16.518","0.005","17.179","0.005","90","","90.007","0.01","90","","1136.4","0.6","300","","300","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C16 H9 N3 -","- C16 H9 N3 -","- C64 H36 N12 -","4","1","","Kader, Thomas; Stöger, Berthold; Fröhlich, Johannes; Kautny, Paul","The phase transitions of 4-aminopyridine-based indolocarbazoles: twinning, local- and pseudo-symmetry","Acta Crystallographica Section B","2019","75","1","97","106","10.1107/S2052520618017341","","","0.71073","MoKα","","0.1504","0.0533","","","0.1061","0.1469","","","","","","0.956","","","","has coordinates,has disorder,has Fobs","213457","2020-10-21","18:00:00",""
"2108368","4.0741","0.0008","16.416","0.003","17.23","0.003","90","","90","","90","","1152.3","0.4","380","","380","","","","","","","","","3","P c c n","-P 2ab 2ac","56","","","","- C16 H9 N3 -","- C16 H9 N3 -","- C64 H36 N12 -","4","0.5","","Kader, Thomas; Stöger, Berthold; Fröhlich, Johannes; Kautny, Paul","The phase transitions of 4-aminopyridine-based indolocarbazoles: twinning, local- and pseudo-symmetry","Acta Crystallographica Section B","2019","75","1","97","106","10.1107/S2052520618017341","","","0.71073","MoKα","","0.1582","0.0502","","","0.1083","0.1521","","","","","","0.932","","","","has coordinates,has disorder,has Fobs","213457","2020-10-21","18:00:00",""
"2108369","5.79842","0.00012","5.79842","0.00012","9.2341","0.0003","90","","90","","120","","268.871","0.012","100","","100","","","","","","","","","4","P 32 2 1","P 32 2""","154","","N2H4WO3","","- H4 N2 O3 W -","- H4 N2 O3 W -","- H12 N6 O9 W3 -","3","0.5","","Giovannelli, F.; Mathieu, C.; Fritsch, K.; Adil, K.; Goutenoire, F.; Habicht, K.; Delorme, F.","Room-temperature synthesis of a new stable (N~2~H~4~)WO~3~ compound: a route for hydrazine trapping","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619000064","powder diffraction","","","neutron","","","","","","","","","4.4464","1.932","","","","","","","has coordinates,has Fobs","214119","2020-10-21","18:00:00",""
"2108370","21.2256","0.0007","5.67647","0.00016","32.0621","0.0007","90","","100.17","0.003","90","","3802.35","0.19","100","2","100","","","","","","","","","4","C 1 2 1","C 2y","5","","<i>L</i>-Leucinium hydrogen maleate","","- C10 H17 N O6 -","- C10 H17 N O6 -","- C120 H204 N12 O72 -","12","3","XK5052","Arkhipov, S. G.; Losev, E. A.; Nguyen, T. T.; Rychkov, D. A.; Boldyreva, E. V.","A large anisotropic plasticity of <small>L</small>-leucinium hydrogen maleate preserved at cryogenic temperatures","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619000441","","x-ray","0.71073","MoKα","","0.0683","0.0425","","","0.0901","0.0993","","","","","","0.983","","","","has coordinates,has Fobs","214120","2020-10-21","18:00:00",""
"2108371","21.2633","0.0008","5.67322","0.00019","32.053","0.0008","90","","100.076","0.003","90","","3807","0.2","125","2","125","","","","","","","","","4","C 1 2 1","C 2y","5","","<i>L</i>-Leucinium hydrogen maleate","","- C10 H17 N O6 -","- C10 H17 N O6 -","- C120 H204 N12 O72 -","12","3","","Arkhipov, S. G.; Losev, E. A.; Nguyen, T. T.; Rychkov, D. A.; Boldyreva, E. V.","A large anisotropic plasticity of <small>L</small>-leucinium hydrogen maleate preserved at cryogenic temperatures","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619000441","","x-ray","0.71073","MoKα","","0.0844","0.0465","","","0.0938","0.1072","","","","","","0.986","","","","has coordinates,has Fobs","214120","2020-10-21","18:00:00",""
"2108372","21.33","0.0007","5.67423","0.00016","32.0776","0.0007","90","","99.937","0.003","90","","3824.15","0.19","150","2","150","","","","","","","","","4","C 1 2 1","C 2y","5","","<i>L</i>-Leucinium hydrogen maleate","","- C10 H17 N O6 -","- C10 H17 N O6 -","- C120 H204 N12 O72 -","12","3","","Arkhipov, S. G.; Losev, E. A.; Nguyen, T. T.; Rychkov, D. A.; Boldyreva, E. V.","A large anisotropic plasticity of <small>L</small>-leucinium hydrogen maleate preserved at cryogenic temperatures","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619000441","","x-ray","0.71073","MoKα","","0.0784","0.0455","","","0.0971","0.1118","","","","","","0.985","","","","has coordinates,has Fobs","214120","2020-10-21","18:00:00",""
"2108373","21.3889","0.0008","5.67352","0.00019","32.0754","0.0008","90","","99.818","0.003","90","","3835.4","0.2","175","2","175","","","","","","","","","4","C 1 2 1","C 2y","5","","<i>L</i>-Leucinium hydrogen maleate","","- C10 H17 N O6 -","- C10 H17 N O6 -","- C120 H204 N12 O72 -","12","3","","Arkhipov, S. G.; Losev, E. A.; Nguyen, T. T.; Rychkov, D. A.; Boldyreva, E. V.","A large anisotropic plasticity of <small>L</small>-leucinium hydrogen maleate preserved at cryogenic temperatures","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619000441","","x-ray","0.71073","MoKα","","0.09","0.0497","","","0.1067","0.1325","","","","","","1.044","","","","has coordinates,has Fobs","214120","2020-10-21","18:00:00",""
"2108374","21.4563","0.0009","5.67251","0.00019","32.0779","0.0008","90","","99.653","0.003","90","","3849","0.2","200","2","200","","","","","","","","","4","C 1 2 1","C 2y","5","","<i>L</i>-Leucinium hydrogen maleate","","- C10 H17 N O6 -","- C10 H17 N O6 -","- C120 H204 N12 O72 -","12","3","","Arkhipov, S. G.; Losev, E. A.; Nguyen, T. T.; Rychkov, D. A.; Boldyreva, E. V.","A large anisotropic plasticity of <small>L</small>-leucinium hydrogen maleate preserved at cryogenic temperatures","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619000441","","x-ray","0.71073","MoKα","","0.0927","0.05","","","0.1077","0.1355","","","","","","1.043","","","","has coordinates,has Fobs","214120","2020-10-21","18:00:00",""
"2108375","21.5229","0.0009","5.6692","0.0002","32.0754","0.0009","90","","99.486","0.004","90","","3860.2","0.2","225","2","225","","","","","","","","","4","C 1 2 1","C 2y","5","","<i>L</i>-Leucinium hydrogen maleate","","- C10 H17 N O6 -","- C10 H17 N O6 -","- C120 H204 N12 O72 -","12","3","","Arkhipov, S. G.; Losev, E. A.; Nguyen, T. T.; Rychkov, D. A.; Boldyreva, E. V.","A large anisotropic plasticity of <small>L</small>-leucinium hydrogen maleate preserved at cryogenic temperatures","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619000441","","x-ray","0.71073","MoKα","","0.1004","0.0512","","","0.1092","0.1425","","","","","","1.069","","","","has coordinates,has Fobs","214120","2020-10-21","18:00:00",""
"2108376","21.6021","0.0009","5.6701","0.0002","32.0856","0.0009","90","","99.299","0.004","90","","3878.4","0.2","250","2","250","","","","","","","","","4","C 1 2 1","C 2y","5","","<i>L</i>-Leucinium hydrogen maleate","","- C10 H17 N O6 -","- C10 H17 N O6 -","- C120 H204 N12 O72 -","12","3","","Arkhipov, S. G.; Losev, E. A.; Nguyen, T. T.; Rychkov, D. A.; Boldyreva, E. V.","A large anisotropic plasticity of <small>L</small>-leucinium hydrogen maleate preserved at cryogenic temperatures","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619000441","","x-ray","0.71073","MoKα","","0.1031","0.0526","","","0.115","0.1505","","","","","","1.052","","","","has coordinates,has Fobs","214120","2020-10-21","18:00:00",""
"2108377","21.6777","0.0009","5.665","0.00018","32.0878","0.0008","90","","99.115","0.003","90","","3890.8","0.2","275","2","275","","","","","","","","","4","C 1 2 1","C 2y","5","","<i>L</i>-Leucinium hydrogen maleate","","- C10 H17 N O6 -","- C10 H17 N O6 -","- C120 H204 N12 O72 -","12","3","","Arkhipov, S. G.; Losev, E. A.; Nguyen, T. T.; Rychkov, D. A.; Boldyreva, E. V.","A large anisotropic plasticity of <small>L</small>-leucinium hydrogen maleate preserved at cryogenic temperatures","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619000441","","x-ray","0.71073","MoKα","","0.1053","0.0512","","","0.112","0.1448","","","","","","1.05","","","","has coordinates,has Fobs","214120","2020-10-21","18:00:00",""
"2108378","21.7528","0.0011","5.6663","0.0002","32.0956","0.001","90","","98.955","0.004","90","","3907.8","0.3","293","2","293","","","","","","","","","4","C 1 2 1","C 2y","5","","<i>L</i>-Leucinium hydrogen maleate","","- C10 H17 N O6 -","- C10 H17 N O6 -","- C120 H204 N12 O72 -","12","3","","Arkhipov, S. G.; Losev, E. A.; Nguyen, T. T.; Rychkov, D. A.; Boldyreva, E. V.","A large anisotropic plasticity of <small>L</small>-leucinium hydrogen maleate preserved at cryogenic temperatures","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619000441","","x-ray","0.71073","MoKα","","0.0992","0.0518","","","0.1149","0.1406","","","","","","1.028","","","","has coordinates,has Fobs","214120","2020-10-21","18:00:00",""
"2108379","13.8451","0.0002","13.8451","0.0002","13.8451","0.0002","90","","90","","90","","2653.92","0.07","293","2","293","2","","","","","","","","4","I m -3","-I 2 2 3","204","","","","- Al84 Cu26 Li40 Mg12 -","- Al84 Cu26 Li40 Mg12 -","- Al84 Cu26 Li40 Mg12 -","1","0.0208333","RA5047","Pavlyuk, Nazar; Dmytriv, Grygoriy; Pavlyuk, Volodymyr; Ehrenberg, Helmut","Li~20~Mg~6~Cu~13~Al~42~: a new ordered quaternary superstructure to the icosahedral <i>T</i>-Mg~32~(Zn,Al)~49~ phase with fullerene-like Al~60~ cluster","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619000349","","","0.71073","MoKα","","0.0241","0.0231","","","0.0618","0.0619","","","","","","1.04","","","","has coordinates,has Fobs","214141","2020-10-21","18:00:00",""
"2108380","7.1062","0.0002","11.5821","0.0003","17.3894","0.0005","90","","94.9978","0.0011","90","","1425.79","0.07","150","2","150","2","","","","","","","","5","P 1 21 1","P 2yb","4","Tapentadol","(2R,3R)-3-(3-Hydroxyphenyl)-N,N,2-trimethylpentan-1-aminium","","- C14 H24 Cl N O -","- C14 H24 Cl N O -","- C56 H96 Cl4 N4 O4 -","4","2","","Gaztañaga, Pablo; Baggio, Ricardo; Halac, Emilia; Vega, Daniel R.","Thermal, spectroscopic and structural analysis of a thermosalient phase transformation in tapentadol hydrochloride","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619001148","","","0.71073","MoKα","","0.0605","0.0462","","","0.1062","0.1129","","","","","","1.035","","","","has coordinates,has Fobs","214142","2020-10-21","18:00:00",""
"2108381","7.135","0.0002","11.6402","0.0004","17.4546","0.0005","90","","94.7791","0.0014","90","","1444.61","0.08","250","2","250","2","","","","","","","","5","P 1 21 1","P 2yb","4","Tapentadol","(2R,3R)-3-(3-Hydroxyphenyl)-N,N,2-trimethylpentan-1-aminium","","- C14 H24 Cl N O -","- C14 H24 Cl N O -","- C56 H96 Cl4 N4 O4 -","4","2","","Gaztañaga, Pablo; Baggio, Ricardo; Halac, Emilia; Vega, Daniel R.","Thermal, spectroscopic and structural analysis of a thermosalient phase transformation in tapentadol hydrochloride","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619001148","","","0.71073","MoKα","","0.0798","0.0543","","","0.125","0.136","","","","","","1.042","","","","has coordinates,has Fobs","214142","2020-10-21","18:00:00",""
"2108382","7.0653","0.0002","11.8351","0.0003","17.6593","0.0005","90","","90","","90","","1476.64","0.07","325","2","325","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","Tapentadol","(2R,3R)-3-(3-Hydroxyphenyl)-N,N,2-trimethylpentan-1-aminium","","- C14 H24 Cl N O -","- C14 H24 Cl N O -","- C56 H96 Cl4 N4 O4 -","4","1","","Gaztañaga, Pablo; Baggio, Ricardo; Halac, Emilia; Vega, Daniel R.","Thermal, spectroscopic and structural analysis of a thermosalient phase transformation in tapentadol hydrochloride","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619001148","","","0.71073","MoKα","","0.0754","0.0452","","","0.0906","0.1027","","","","","","0.896","","","","has coordinates,has Fobs","214142","2020-10-21","18:00:00",""
"2108383","23.2416","0.0014","5.2305","0.0003","25.4061","0.0014","90","","102.634","0.005","90","","3013.7","0.3","150","2","150","2","","","","","","","","3","C 1 2 1","C 2y","5","","","","- C15 H12 O9.5 -","- C15 H12 O9.5 -","- C120 H96 O76 -","8","2","","Terekhov, Roman P.; Selivanova, Irina A.; Tyukavkina, Nonna A.; Shylov, Genadiy V.; Utenishev, Andrey N.; Porozov, Yuri B.","Taxifolin tubes: crystal engineering and characteristics","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619000969","","","0.71073","MoKα","","0.1305","0.0705","","","0.1635","0.1903","","","","","","1.053","","","","has coordinates,has Fobs","218075","2020-10-21","18:00:00",""
"2108384","12.078","0.002","30.555","0.002","10.2038","0.0009","90","","107.272","0.012","90","","3595.8","0.8","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C40 H50 N2 O12 -","- C40 H50 N2 O12 -","- C160 H200 N8 O48 -","4","1","XK5050","Shishkina, Svitlana V.; Isaiev, Ivan A.; Urzhuntseva, Viktoriya V.; Palchykov, Vitalii A.","The formation of the salt and neutral molecule cocrystal from equimolar solution of heliamine and bicyclo[2.2.1]hept-5-ene-<i>endo</i>-2,3-dicarboxylic acid","Acta Crystallographica Section B","2019","75","2","","","10.1107/S205252061900115X","","","0.71073","MoKα","","0.0762","0.0632","","","0.1438","0.1534","","","","","","1.096","","","","has coordinates","265222","2021-05-14","10:05:23",""
"2108385","23.479","0.006","8.602","0.002","16.899","0.004","90","","129.963","0.005","90","","2615.9","1.1","273","","273","","","","","","","","","4","C 1 2 1","C 2y","5","","","","- C26 H26 N4 O4 -","- C26 H26 N4 O4 -","- C104 H104 N16 O16 -","4","1","","Han, Yang; Fu, Qiang; Zhang, Peng; Guan, Hongyu; Guo, Fang","Acid‒ammonium heterodimer and N~(ammonium)~‒H···N~(pyridine)~ synthon preference in three salts of nicotinic acid with (1<i>R</i>,2<i>R</i>)-1,2-diphenylethylenediamine","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619000477","","","0.71073","MoKα","","0.0953","0.0596","","","0.1518","0.1742","","","","","","1.032","","","","has coordinates,has disorder,has Fobs","214247","2020-10-21","18:00:00",""
"2108386","22.9673","0.0011","8.8676","0.0004","16.7749","0.0008","90","","118.613","0.002","90","","2999.2","0.3","273","2","273","","","","","","","","","4","C 1 2 1","C 2y","5","","","","- C30 H34 N4 O6 -","- C30 H34 N4 O6 -","- C120 H136 N16 O24 -","4","1","","Han, Yang; Fu, Qiang; Zhang, Peng; Guan, Hongyu; Guo, Fang","Acid‒ammonium heterodimer and N~(ammonium)~‒H···N~(pyridine)~ synthon preference in three salts of nicotinic acid with (1<i>R</i>,2<i>R</i>)-1,2-diphenylethylenediamine","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619000477","","","0.71076","MoKα","","0.0602","0.0516","","","0.1426","0.1518","","","","","","1.06","","","","has coordinates,has Fobs","214247","2020-10-21","18:00:00",""
"2108387","11.77","0.008","14.079","0.01","16.502","0.012","90","","90","","90","","2735","3","273","","273","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C28 H29 N5 O4 -","- C28 H29 N5 O4 -","- C112 H116 N20 O16 -","4","1","","Han, Yang; Fu, Qiang; Zhang, Peng; Guan, Hongyu; Guo, Fang","Acid‒ammonium heterodimer and N~(ammonium)~‒H···N~(pyridine)~ synthon preference in three salts of nicotinic acid with (1<i>R</i>,2<i>R</i>)-1,2-diphenylethylenediamine","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619000477","","","0.71076","MoKα","","0.0477","0.0386","","","0.0985","0.1053","","","","","","1.021","","","","has coordinates,has Fobs","214247","2020-10-21","18:00:00",""
"2108388","13.854","0.003","13.854","0.003","27.167","0.008","90","","90","","120","","4515.7","1.9","293","2","293.15","","","","","","","","","4","P 65 2 2","P 65 2 (0 0 1)","179","","","","- C26 H26 N4 O4 -","- C26 H26 N4 O4 -","- C156 H156 N24 O24 -","6","0.5","","Han, Yang; Fu, Qiang; Zhang, Peng; Guan, Hongyu; Guo, Fang","Acid‒ammonium heterodimer and N~(ammonium)~‒H···N~(pyridine)~ synthon preference in three salts of nicotinic acid with (1<i>R</i>,2<i>R</i>)-1,2-diphenylethylenediamine","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619000477","","","1.54178","CuKα","","0.0743","0.0421","","","0.0986","0.1133","","","","","","1.021","","","","has coordinates,has Fobs","214247","2020-10-21","18:00:00",""
"2108389","7.8592","0.0004","12.9355","0.0005","9.9504","0.0003","90","","92.803","0.004","90","","1010.37","0.07","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C12 H24 I2 O12 Sr -","- C12 H24 I2 O12 Sr -","- C24 H48 I4 O24 Sr2 -","2","1","","Marabello, Domenica; Antoniotti, Paola; Benzi, Paola; Cariati, Elena; Lo Presti, Leonardo; Canepa, Carlo","Developing new SrI~2~ and β-<small>D</small>-fructopyranose-based metal‒organic frameworks with nonlinear optical properties","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619001951","","x-ray","1.54184","CuKα","","0.0441","0.037","","","0.0873","0.0922","","","","","","1.08","","","","has coordinates,has disorder,has Fobs","214248","2020-10-21","18:00:00",""
"2108390","12.3717","0.0002","17.4352","0.0003","17.6607","0.0003","90","","90","","90","","3809.47","0.11","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C36 H86 I8 O43 Sr4 -","- C36 H86 I8 O43 Sr4 -","- C72 H172 I16 O86 Sr8 -","2","0.5","","Marabello, Domenica; Antoniotti, Paola; Benzi, Paola; Cariati, Elena; Lo Presti, Leonardo; Canepa, Carlo","Developing new SrI~2~ and β-<small>D</small>-fructopyranose-based metal‒organic frameworks with nonlinear optical properties","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619001951","","x-ray","1.54184","CuKα","","0.0363","0.0321","","","0.0798","0.0826","","","","","","1.031","","","","has coordinates,has Fobs","214248","2020-10-21","18:00:00",""
"2108391","9.1192","0.0003","13.0908","0.0005","13.5504","0.0008","90","","90","","90","","1617.61","0.13","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 H18 I2 O9 Sr -","- C6 H18 I2 O9 Sr -","- C24 H72 I8 O36 Sr4 -","4","1","","Marabello, Domenica; Antoniotti, Paola; Benzi, Paola; Cariati, Elena; Lo Presti, Leonardo; Canepa, Carlo","Developing new SrI~2~ and β-<small>D</small>-fructopyranose-based metal‒organic frameworks with nonlinear optical properties","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619001951","","x-ray","0.71073","MoKα","","0.0519","0.0389","","","0.074","0.08","","","","","","1.038","","","","has coordinates,has disorder,has Fobs","214248","2020-10-21","18:00:00",""
"2108392","7.369","0.0018","3.9249","0.001","5.698","0.009","90","","90","","90","","164.8","0.3","293","","293","","","","","","","","","2","P n m a","-P 2ac 2n","62","","","","- Ge Te -","- Ge Te -","- Ge4 Te4 -","4","0.5","","Herrmann, Markus Guido; Stoffel, Ralf Peter; Küpers, Michael; Ait Haddouch, Mohammed; Eich, Andreas; Glazyrin, Konstantin; Grzechnik, Andrzej; Dronskowski, Richard; Friese, Karen","New insights on the GeSe<i>~{ıt x~</i>}Te~1{-~<i>x</i>} phase diagram from theory and experiment","Acta Crystallographica Section B","2019","75","2","","","10.1107/S2052520619001847","","Synchrotron","0.2905","synchrotron","","0.0472","0.0465","","","0.0532","0.0536","","","","2.4","2.4","2.39","","","","has coordinates","214414","2020-10-21","18:00:00",""
"2108393","14.9725","0.0014","5.2733","0.0006","17.0318","0.0017","90","","90","","90","","1344.7","0.2","100","0.1","100","0.1","","","","","","","","7","I m m a","-I 2b 2","74","","","","- C7 H11 F Ge3.84 N2 O24 Si8.16 -","- C7 H11 F Ge3.8408 N2 O24 Si8.1592 -","- C14 H22 F2 Ge7.6816 N4 O48 Si16.3184 -","2","0.125","","Wang, Xiaoge; Shen, Yihan; Liu, Rongli; Liu, Xiaolong; Lin, Cong; Shi, Dier; Chen, Yanping; Liao, Fuhui; Lin, Jianhua; Sun, Junliang","Elucidation of correlated disorder in zeolite IM-18","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619003172","","","0.71073","MoKα","","0.0366","0.0288","","","0.0685","0.0717","","","","","","1.069","","","","has coordinates,has disorder,has Fobs","215127","2020-10-21","18:00:00",""
"2108394","6.92715","0.00015","8.3336","0.0002","10.4706","0.0002","109.898","0.002","98.979","0.0019","100.773","0.002","542.32","0.02","278.55","0.1","278.55","0.1","","","","","","","","3","P -1","-P 1","2","","","","- C17 H10 O -","- C17 H10 O -","- C34 H20 O2 -","2","1","","Tchoń, Daniel; Makal, Anna","Structure and piezochromism of pyrene-1-carbaldehyde at high pressure","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619003354","","x-ray","0.71073","MoKα","","0.0748","0.0548","","","0.1654","0.1793","","","","","","1.058","","","","has coordinates,has Fobs","215299","2020-10-21","18:00:00",""
"2108395","6.7049","0.0009","8.1989","0.0012","10.329","0.002","109.691","0.017","99.378","0.015","100.628","0.012","509.66","0.16","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","","","- C17 H10 O -","- C17 H10 O -","- C34 H20 O2 -","2","1","","Tchoń, Daniel; Makal, Anna","Structure and piezochromism of pyrene-1-carbaldehyde at high pressure","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619003354","","x-ray","0.4859","synchrotron","","0.2224","0.1596","","","0.4088","0.4539","","","","","","1.579","","","","has coordinates,has Fobs","215299","2020-10-21","18:00:00",""
"2108396","6.695","0.0008","8.1846","0.0011","10.306","0.002","109.649","0.018","99.384","0.016","100.652","0.011","506.97","0.16","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","","","- C17 H10 O -","- C17 H10 O -","- C34 H20 O2 -","2","1","","Tchoń, Daniel; Makal, Anna","Structure and piezochromism of pyrene-1-carbaldehyde at high pressure","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619003354","","x-ray","0.4859","synchrotron","","0.133","0.0947","","","0.2525","0.2823","","","","","","1.088","","","","has coordinates,has Fobs","215299","2020-10-21","18:00:00",""
"2108397","6.6139","0.0017","8.1151","0.0016","10.272","0.002","109.439","0.019","99.563","0.019","100.637","0.019","495.3","0.2","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","","","- C17 H10 O -","- C17 H10 O -","- C34 H20 O2 -","2","1","","Tchoń, Daniel; Makal, Anna","Structure and piezochromism of pyrene-1-carbaldehyde at high pressure","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619003354","","x-ray","0.4859","synchrotron","","0.1498","0.0799","","","0.2021","0.2387","","","","","","1.056","","","","has coordinates,has Fobs","215299","2020-10-21","18:00:00",""
"2108398","6.6007","0.0014","8.1331","0.0019","10.232","0.003","109.52","0.03","99.88","0.03","100.617","0.018","492.5","0.3","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","","","- C17 H10 O -","- C17 H10 O -","- C34 H20 O2 -","2","1","","Tchoń, Daniel; Makal, Anna","Structure and piezochromism of pyrene-1-carbaldehyde at high pressure","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619003354","","x-ray","0.4859","synchrotron","","0.2872","0.2242","","","0.4548","0.5024","","","","","","1.18","","","","has coordinates,has Fobs","215299","2020-10-21","18:00:00",""
"2108399","6.477","0.002","8.041","0.002","10.205","0.003","109.37","0.03","99.57","0.03","100.71","0.03","477.6","0.3","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","","","- C17 H10 O -","- C17 H10 O -","- C34 H20 O2 -","2","1","","Tchoń, Daniel; Makal, Anna","Structure and piezochromism of pyrene-1-carbaldehyde at high pressure","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619003354","","x-ray","0.4859","synchrotron","","0.2634","0.1689","","","0.3776","0.4342","","","","","","1.089","","","","has coordinates,has Fobs","215299","2020-10-21","18:00:00",""
"2108400","13.119","0.0008","4.777","0.0003","27.3921","0.0017","90","","95.8533","0.0012","90","","1707.7","0.18","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","cis-perinone","bisbenzimidazo[2,1-b:1',2'-j]benzo[lmn][3,8]phenanthroline-6,9-dione","","- C26 H12 N4 O2 -","- C26 H12 N4 O2 -","- C104 H48 N16 O8 -","4","1","","Zherebtsov, D. A.; Schmidt, M. U.; Niewa, R.; Sakthidharan, C. P.; Podgornov, F. V.; Matveychuk, Y. V.; Nayfert, S. A.; Polozov, M. A.; Ivashevskaya, S. N.; Stash, A. I.; Chen, Yu-Sheng; Zhivulin, D. E.; Zhivulin, V. E.; Merzlov, S. V.; Bartashevich, E. V.; Avdin, V. V.; Hsu, Hua Shu; Guo, Feng Wei","Two new polymorphs of <i>cis</i>-perinone: crystal structures, physical and electric properties","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619003287","","","0.41328","synchrotron","","0.094","0.0656","","","0.1794","0.2031","","","","","","1.063","","","","has coordinates,has Fobs","215439","2020-10-21","18:00:00",""
"2108401","16.971","0.002","7.3707","0.0009","14.0809","0.0017","90","","94.09","0.01","90","","1756.9","0.4","130","2","130","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C26 H12 N4 O2 -","- C26 H12 N4 O2 -","- C104 H48 N16 O8 -","4","1","","Zherebtsov, D. A.; Schmidt, M. U.; Niewa, R.; Sakthidharan, C. P.; Podgornov, F. V.; Matveychuk, Y. V.; Nayfert, S. A.; Polozov, M. A.; Ivashevskaya, S. N.; Stash, A. I.; Chen, Yu-Sheng; Zhivulin, D. E.; Zhivulin, V. E.; Merzlov, S. V.; Bartashevich, E. V.; Avdin, V. V.; Hsu, Hua Shu; Guo, Feng Wei","Two new polymorphs of <i>cis</i>-perinone: crystal structures, physical and electric properties","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619003287","","","1.54178","CuKα","","0.1211","0.1098","","","0.3105","0.321","","","","","","1.095","","","","has coordinates,has Fobs","215439","2020-10-21","18:00:00",""
"2108402","18.1075","0.0002","14.16642","0.00016","18.5436","0.0003","90","","117.163","0.002","90","","4232.16","0.12","223","","223","","","","","","","","","5","I 1 2/a 1","-I 2ya","15","","","","- C24 H22 Cl2 N2 O2 -","- C24 H22 Cl2 N2 O2 -","- C192 H176 Cl16 N16 O16 -","8","1","","So, Hee-Soo; Matsumoto, Shinya","Three differently coloured polymorphs of 3,6-bis(4-chlorophenyl)-2,5-dipropyl-2,5-dihydropyrrolo[3,4-<i>c</i>]pyrrole-1,4-dione","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619004773","","","1.54187","CuKα","","0.0492","0.0459","","","0.1354","0.1391","","","","","","1.097","","","","has coordinates,has Fobs","215524","2020-10-21","18:00:00",""
"2108403","10.223","0.002","12.326","0.002","17.357","0.003","101.55","0.02","91.23","0.02","112.05","0.02","1974.8","0.7","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H19 P S -","- C26 H19 P S -","- C104 H76 P4 S4 -","4","2","","Köhler, Christian; Lübben, Jens; Krause, Lennard; Hoffmann, Christina; Herbst-Irmer, Regine; Stalke, Dietmar","Comparison of different strategies for modelling hydrogen atoms in charge density analyses","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619004517","","","","","","0.016","0.014","","","","0.022","","","","","","1.567","","","","has coordinates,has Fobs","215525","2020-10-21","18:00:00",""
"2108404","10.223","0.002","12.326","0.002","17.357","0.003","101.55","0.02","91.23","0.02","112.05","0.02","1974.8","0.7","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H19 P S -","- C26 H19 P S -","- C104 H76 P4 S4 -","4","2","","Köhler, Christian; Lübben, Jens; Krause, Lennard; Hoffmann, Christina; Herbst-Irmer, Regine; Stalke, Dietmar","Comparison of different strategies for modelling hydrogen atoms in charge density analyses","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619004517","","","0.71073","","","0.0178","0.0178","","0.0155","0.0155","","0.0213","","2.1921","2.1921","2.1921","","","","","has coordinates,has disorder,has Fobs","288574","2023-12-31","01:38:45",""
"2108405","10.223","0.002","12.326","0.002","17.357","0.003","101.55","0.02","91.23","0.02","112.05","0.02","1974.8","0.7","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H19 P S -","- C26 H19 P S -","- C104 H76 P4 S4 -","4","2","","Köhler, Christian; Lübben, Jens; Krause, Lennard; Hoffmann, Christina; Herbst-Irmer, Regine; Stalke, Dietmar","Comparison of different strategies for modelling hydrogen atoms in charge density analyses","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619004517","","","","","","0.016","0.014","","","","0.022","","","","","","1.562","","","","has coordinates","215525","2020-10-21","18:00:00",""
"2108406","10.227","0.002","12.324","0.003","17.353","0.004","101.55","0.03","91.23","0.03","112.04","0.03","1975","0.9","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H19 P S -","- C26 H19 P S -","- C104 H76 P4 S4 -","4","2","","Köhler, Christian; Lübben, Jens; Krause, Lennard; Hoffmann, Christina; Herbst-Irmer, Regine; Stalke, Dietmar","Comparison of different strategies for modelling hydrogen atoms in charge density analyses","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619004517","","","","neutrons","","0.142","0.071","","","","0.114","","","","","","1.63","","","","has coordinates,has Fobs","215525","2020-10-21","18:00:00",""
"2108407","10.223","0.002","12.326","0.002","17.357","0.003","101.55","0.02","91.23","0.02","112.05","0.02","1974.8","0.7","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H19 P S -","- C26 H19 P S -","- C104 H76 P4 S4 -","4","2","","Köhler, Christian; Lübben, Jens; Krause, Lennard; Hoffmann, Christina; Herbst-Irmer, Regine; Stalke, Dietmar","Comparison of different strategies for modelling hydrogen atoms in charge density analyses","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619004517","","","","","","0.016","0.014","","","","0.022","","","","","","1.575","","","","has coordinates,has Fobs","215525","2020-10-21","18:00:00",""
"2108408","10.223","0.002","12.326","0.002","17.357","0.003","101.55","0.02","91.23","0.02","112.05","0.02","1974.8","0.7","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H19 P S -","- C26 H19 P S -","- C104 H76 P4 S4 -","4","2","","Köhler, Christian; Lübben, Jens; Krause, Lennard; Hoffmann, Christina; Herbst-Irmer, Regine; Stalke, Dietmar","Comparison of different strategies for modelling hydrogen atoms in charge density analyses","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619004517","","","","","","0.015","0.014","","","","0.021","","","","","","1.541","","","","has coordinates,has Fobs","215525","2020-10-21","18:00:00",""
"2108409","10.223","0.002","12.326","0.002","17.357","0.003","101.55","0.02","91.23","0.02","112.05","0.02","1974.8","0.7","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H19 P S -","- C26 H19 P S -","- C104 H76 P4 S4 -","4","2","","Köhler, Christian; Lübben, Jens; Krause, Lennard; Hoffmann, Christina; Herbst-Irmer, Regine; Stalke, Dietmar","Comparison of different strategies for modelling hydrogen atoms in charge density analyses","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619004517","","","","","","0.016","0.014","","","","0.022","","","","","","1.592","","","","has coordinates,has Fobs","215525","2020-10-21","18:00:00",""
"2108410","10.7687","","14.7934","","13.4133","","90","","103.813","","90","","2075.02","","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C52 H44 P2 S2 -","- C52 H44 P2 S2 -","- C104 H88 P4 S4 -","2","0.5","","Köhler, Christian; Lübben, Jens; Krause, Lennard; Hoffmann, Christina; Herbst-Irmer, Regine; Stalke, Dietmar","Comparison of different strategies for modelling hydrogen atoms in charge density analyses","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619004517","","","0.71073","MoKα","","0.025","0.025","","","","0.017","","","","","","1.223","","","","has coordinates,has Fobs","215525","2020-10-21","18:00:00",""
"2108411","10.7687","","14.7934","","13.4133","","90","","103.813","","90","","2075.02","","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C52 H44 P2 S2 -","- C52 H44 P2 S2 -","- C104 H88 P4 S4 -","2","0.5","","Köhler, Christian; Lübben, Jens; Krause, Lennard; Hoffmann, Christina; Herbst-Irmer, Regine; Stalke, Dietmar","Comparison of different strategies for modelling hydrogen atoms in charge density analyses","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619004517","","","0.71073","MoKα","","0.025","0.025","","","","0.017","","","","","","1.223","","","","has coordinates,has Fobs","215525","2020-10-21","18:00:00",""
"2108412","10.7687","","14.7934","","13.4133","","90","","103.813","","90","","2075.02","","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C52 H44 P2 S2 -","- C52 H44 P2 S2 -","- C104 H88 P4 S4 -","2","0.5","","Köhler, Christian; Lübben, Jens; Krause, Lennard; Hoffmann, Christina; Herbst-Irmer, Regine; Stalke, Dietmar","Comparison of different strategies for modelling hydrogen atoms in charge density analyses","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619004517","","","0.71073","MoKα","","0.026","0.026","","","","0.019","","","","","","1.321","","","","has coordinates,has Fobs","215525","2020-10-21","18:00:00",""
"2108413","10.7687","","14.7934","","13.4133","","90","","103.813","","90","","2075.02","","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C52 H44 P2 S2 -","- C52 H44 P2 S2 -","- C104 H88 P4 S4 -","2","0.5","","Köhler, Christian; Lübben, Jens; Krause, Lennard; Hoffmann, Christina; Herbst-Irmer, Regine; Stalke, Dietmar","Comparison of different strategies for modelling hydrogen atoms in charge density analyses","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619004517","","","0.71073","MoKα","","0.0269","0.0269","","0.0164","0.0164","","0.0264","","1.938","1.938","1.938","","","","","has coordinates,has disorder,has Fobs","288574","2023-12-31","01:38:45",""
"2108414","10.7687","0.0003","14.7934","0.0004","13.4133","0.0003","90","","103.813","0.001","90","","2075.02","0.09","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C52 H44 P2 S2 -","- C52 H44 P2 S2 -","- C104 H88 P4 S4 -","2","0.5","","Köhler, Christian; Lübben, Jens; Krause, Lennard; Hoffmann, Christina; Herbst-Irmer, Regine; Stalke, Dietmar","Comparison of different strategies for modelling hydrogen atoms in charge density analyses","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619004517","","","","neutrons","","0.067","0.067","","","","0.118","","","","","","1.385","","","","has coordinates,has Fobs","215525","2020-10-21","18:00:00",""
"2108415","10.7687","","14.7934","","13.4133","","90","","103.813","","90","","2075.02","","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C52 H44 P2 S2 -","- C52 H44 P2 S2 -","- C104 H88 P4 S4 -","2","0.5","","Köhler, Christian; Lübben, Jens; Krause, Lennard; Hoffmann, Christina; Herbst-Irmer, Regine; Stalke, Dietmar","Comparison of different strategies for modelling hydrogen atoms in charge density analyses","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619004517","","","0.71073","MoKα","","0.026","0.026","","","","0.018","","","","","","1.287","","","","has coordinates,has Fobs","215525","2020-10-21","18:00:00",""
"2108416","10.7687","","14.7934","","13.4133","","90","","103.813","","90","","2075.02","","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C52 H44 P2 S2 -","- C52 H44 P2 S2 -","- C104 H88 P4 S4 -","2","0.5","","Köhler, Christian; Lübben, Jens; Krause, Lennard; Hoffmann, Christina; Herbst-Irmer, Regine; Stalke, Dietmar","Comparison of different strategies for modelling hydrogen atoms in charge density analyses","Acta Crystallographica Section B","2019","75","3","","","10.1107/S2052520619004517","","","0.71073","MoKα","","0.027","0.027","","","","0.02","","","","","","1.386","","","","has coordinates,has Fobs","215525","2020-10-21","18:00:00",""
"2108417","10.1517","0.0004","11.96","0.0005","8.9955","0.0004","90","","114.322","0.002","90","","995.25","0.07","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C6 H16 N2 O6 -","- C6 H16 N2 O6 -","- C24 H64 N8 O24 -","4","1","","Gomathi, V.; Theivarasu, C.","Supramolecular networks and Hirshfeld surfaces of oxydiacetic acid and iminodiacetic acid salts","Acta Crystallographica Section B","2019","75","3","449","458","10.1107/S205252061900252X","","","0.71073","MoKα","","0.042","0.035","","","0.0877","0.0955","","","","","","1.03","","","","has coordinates,has Fobs","215585","2020-10-21","18:00:00",""
"2108418","8.3828","0.0006","23.9943","0.0017","17.2844","0.001","90","","98.635","0.003","90","","3437.2","0.4","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C10 H14 N2 O5 -","- C10 H14 N2 O5 -","- C120 H168 N24 O60 -","12","3","","Gomathi, V.; Theivarasu, C.","Supramolecular networks and Hirshfeld surfaces of oxydiacetic acid and iminodiacetic acid salts","Acta Crystallographica Section B","2019","75","3","449","458","10.1107/S205252061900252X","","","0.71073","MoKα","","0.0951","0.044","","","0.1016","0.1308","","","","","","1.02","","","","has coordinates,has Fobs","215585","2020-10-21","18:00:00",""
"2108419","5.1027","0.0002","16.024","0.0007","8.7273","0.0004","90","","94.459","0.002","90","","711.43","0.05","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C10 H22 N4 O8 -","- C10 H22 N4 O8 -","- C20 H44 N8 O16 -","2","0.5","","Gomathi, V.; Theivarasu, C.","Supramolecular networks and Hirshfeld surfaces of oxydiacetic acid and iminodiacetic acid salts","Acta Crystallographica Section B","2019","75","3","449","458","10.1107/S205252061900252X","","","0.71073","MoKα","","0.035","0.0317","","","0.0793","0.0814","","","","","","1.073","","","","has coordinates,has Fobs","219800","2020-10-21","18:00:00",""
"2108420","14.8764","0.0009","8.9742","0.0004","26.8271","0.0009","90","","90","","90","","3581.5","0.3","100","2","100","2","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C18 H16 Cl2 Co N4 -","- C18 H16 Cl2 Co N4 -","- C144 H128 Cl16 Co8 N32 -","8","2","","Duros, Vasilios; Papatriantafyllopoulou, Constantina; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Nastopoulos, Vassilios","Influence of ligand positional isomerism on the molecular and supramolecular structures of cobalt(II)-phenylimidazole complexes","Acta Crystallographica Section B","2019","75","4","","","10.1107/S205252061900636X","","","0.71073","MoKα","","0.0291","0.0272","","","0.066","0.0677","","","","","","1.051","","","","has coordinates,has Fobs","215998","2020-10-21","18:00:00",""
"2108421","7.5817","0.0004","18.625","0.001","14.2346","0.0011","90","","100.448","0.007","90","","1976.7","0.2","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C18 H16 Co I2 N4 -","- C18 H16 Co I2 N4 -","- C72 H64 Co4 I8 N16 -","4","0.5","","Duros, Vasilios; Papatriantafyllopoulou, Constantina; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Nastopoulos, Vassilios","Influence of ligand positional isomerism on the molecular and supramolecular structures of cobalt(II)-phenylimidazole complexes","Acta Crystallographica Section B","2019","75","4","","","10.1107/S205252061900636X","","","0.71073","MoKα","","0.0251","0.0216","","","0.0542","0.0574","","","","","","1.061","","","","has coordinates,has Fobs","215998","2020-10-21","18:00:00",""
"2108422","9.4982","0.0009","14.9627","0.0011","14.5081","0.0014","90","","107.938","0.01","90","","1961.6","0.3","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C18 H16 Co N6 O6 -","- C18 H16 Co N6 O6 -","- C72 H64 Co4 N24 O24 -","4","1","","Duros, Vasilios; Papatriantafyllopoulou, Constantina; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Nastopoulos, Vassilios","Influence of ligand positional isomerism on the molecular and supramolecular structures of cobalt(II)-phenylimidazole complexes","Acta Crystallographica Section B","2019","75","4","","","10.1107/S205252061900636X","","","1.54184","CuKα","","0.0676","0.0483","","","0.0952","0.104","","","","","","1.049","","","","has coordinates,has Fobs","215998","2020-10-21","18:00:00",""
"2108423","17.5108","0.0014","13.8088","0.0013","18.915","0.0016","90","","114.745","0.009","90","","4153.7","0.7","100","2","100","2","","","","","","","","5","I 1 2/a 1","-I 2ya","15","","","","- C20 H16 Co N6 S2 -","- C20 H16 Co N6 S2 -","- C160 H128 Co8 N48 S16 -","8","1","","Duros, Vasilios; Papatriantafyllopoulou, Constantina; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Nastopoulos, Vassilios","Influence of ligand positional isomerism on the molecular and supramolecular structures of cobalt(II)-phenylimidazole complexes","Acta Crystallographica Section B","2019","75","4","","","10.1107/S205252061900636X","","","0.71073","MoKα","","0.0863","0.054","","","0.1253","0.1509","","","","","","1.03","","","","has coordinates,has Fobs","215998","2020-10-21","18:00:00",""
"2108424","11.355","0.0012","12.68","0.003","13.4516","0.0014","90","","90","","90","","1936.8","0.5","100","2","100","2","","","","","","","","6","P n n 2","P 2 -2n","34","","","","- C38 H37 Co I2 N9 O -","- C38 H37 Co I2 N9 O -","- C76 H74 Co2 I4 N18 O2 -","2","0.5","","Duros, Vasilios; Papatriantafyllopoulou, Constantina; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Nastopoulos, Vassilios","Influence of ligand positional isomerism on the molecular and supramolecular structures of cobalt(II)-phenylimidazole complexes","Acta Crystallographica Section B","2019","75","4","","","10.1107/S205252061900636X","","","0.71073","MoKα","","0.0278","0.0267","","","0.0643","0.0654","","","","","","1.041","","","","has coordinates,has Fobs","215998","2020-10-21","18:00:00",""
"2108425","11.3655","0.0006","12.5153","0.0007","13.6247","0.0006","90","","90","","90","","1938.01","0.17","100","2","100","2","","","","","","","","5","P n n 2","P 2 -2n","34","","","","- C38 H37 Co N11 O7 -","- C38 H37 Co N11 O7 -","- C76 H74 Co2 N22 O14 -","2","0.5","","Duros, Vasilios; Papatriantafyllopoulou, Constantina; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Nastopoulos, Vassilios","Influence of ligand positional isomerism on the molecular and supramolecular structures of cobalt(II)-phenylimidazole complexes","Acta Crystallographica Section B","2019","75","4","","","10.1107/S205252061900636X","","","0.71073","MoKα","","0.0289","0.0272","","","0.0706","0.072","","","","","","1.051","","","","has coordinates,has disorder,has Fobs","215998","2020-10-21","18:00:00",""
"2108426","8.6822","0.0008","9.457","0.0009","13.6578","0.0012","103.023","0.008","95.901","0.007","107.217","0.008","1026.15","0.18","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C40 H40 Co N10 O2 S2 -","- C40 H40 Co N10 O2 S2 -","- C40 H40 Co N10 O2 S2 -","1","0.5","","Duros, Vasilios; Papatriantafyllopoulou, Constantina; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Nastopoulos, Vassilios","Influence of ligand positional isomerism on the molecular and supramolecular structures of cobalt(II)-phenylimidazole complexes","Acta Crystallographica Section B","2019","75","4","","","10.1107/S205252061900636X","","","0.71073","MoKα","","0.05","0.0385","","","0.0859","0.0933","","","","","","1.055","","","","has coordinates,has Fobs","215998","2020-10-21","18:00:00",""
"2108427","24.4747","0.0019","5.5932","0.0005","14.8644","0.0016","90","","94.172","0.008","90","","2029.4","0.3","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C20 H16 Co N6 S2 -","- C20 H16 Co N6 S2 -","- C80 H64 Co4 N24 S8 -","4","0.5","","Duros, Vasilios; Papatriantafyllopoulou, Constantina; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Nastopoulos, Vassilios","Influence of ligand positional isomerism on the molecular and supramolecular structures of cobalt(II)-phenylimidazole complexes","Acta Crystallographica Section B","2019","75","4","","","10.1107/S205252061900636X","","","0.71073","MoKα","","0.044","0.0327","","","0.0693","0.0766","","","","","","1.024","","","","has coordinates,has Fobs","215998","2020-10-21","18:00:00",""
"2108428","18.5453","0.0015","30.1766","0.0025","39.798","0.004","90","","90","","90","","22272","3","","","","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C149 N30 O78 S6 -","- C149 N30 O78 S6 -","- C596 N120 O312 S24 -","4","1","","Fili, Stavroula; Valmas, Alexandros; Spiliopoulou, Maria; Kontou, Paraskevi; Fitch, Andrew; Beckers, Detlef; Degen, Thomas; Barlos, Kleomenis; Barlos, Kostas K.; Karavassili, Fotini; Margiolaki, Irene","Revisiting the structure of a synthetic somatostatin analogue for peptide drug design","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619006012","powder diffraction","x-ray","1.29995","","","","","","","","","0.31202","","8.9","","","","","","","has coordinates","215999","2020-10-21","18:00:00",""
"2108434","6.9149","0.0002","7.0012","0.0001","12.3713","0.0003","90.881","0.001","104.312","0.001","101.783","0.001","566.74","0.02","100","2","100","","","","","","","","","4","P -1","-P 1","2","","","","- C2 H6 N4 S -","- C2 H6 N4 S -","- C8 H24 N16 S4 -","4","2","","Larsen, Finn Krebs; Hasen Mamakhel, Aref; Overgaard, Jacob; Jørgensen, Jens-Erik; Kato, Kenichi; Brummerstedt Iversen, Bo","Accessing the rich carbon nitride materials chemistry by heat treatments of ammonium thiocyanate, NH~4~SCN","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619005791","","x-ray","0.71073","MoKα","","","0.028","","","","0.0734","","","","","","1.043","","","","has coordinates,has Fobs","216135","2020-10-21","18:00:00",""
"2108435","9.8299","0.0011","9.8507","0.0011","10.2105","0.0012","64.634","0.004","78.716","0.005","87.703","0.004","875.04","0.18","15","2","15","","","","","","","","","4","P -1","-P 1","2","","","","- C10 H16 N18 S -","- C10 H16 N18 S -","- C20 H32 N36 S2 -","2","1","","Larsen, Finn Krebs; Hasen Mamakhel, Aref; Overgaard, Jacob; Jørgensen, Jens-Erik; Kato, Kenichi; Brummerstedt Iversen, Bo","Accessing the rich carbon nitride materials chemistry by heat treatments of ammonium thiocyanate, NH~4~SCN","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619005791","","","0.4428","","","0.1615","0.0805","","","0.2335","0.2648","","","","","","1.097","","","","has coordinates,has Fobs","216135","2020-10-21","18:00:00",""
"2108436","3.534","0.003","28.13","0.02","10.698","0.005","90","","97.025","0.013","90","","1055.5","1.3","100","1","100","1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C6 H9.67 N11 -","- C6 H9.6667 N11 -","- C24 H38.6668 N44 -","4","1","","Larsen, Finn Krebs; Hasen Mamakhel, Aref; Overgaard, Jacob; Jørgensen, Jens-Erik; Kato, Kenichi; Brummerstedt Iversen, Bo","Accessing the rich carbon nitride materials chemistry by heat treatments of ammonium thiocyanate, NH~4~SCN","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619005791","","","0.56086","AgKα","","0.0935","0.0641","","","0.1799","0.2139","","","","","","1.137","","","","has coordinates,has Fobs","216135","2020-10-21","18:00:00",""
"2108437","6.032","0.0012","7.796","0.0016","10.531","0.002","90","","105.9","0.03","90","","476.28","0.18","100","2","100.15","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C6 H8 N10 -","- C6 H8 N10 -","- C12 H16 N20 -","2","0.5","","Larsen, Finn Krebs; Hasen Mamakhel, Aref; Overgaard, Jacob; Jørgensen, Jens-Erik; Kato, Kenichi; Brummerstedt Iversen, Bo","Accessing the rich carbon nitride materials chemistry by heat treatments of ammonium thiocyanate, NH~4~SCN","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619005791","","","0.71073","MoKα","","0.1324","0.0575","","","0.1369","0.165","","","","","","0.915","","","","has coordinates,has Fobs","216135","2020-10-21","18:00:00",""
"2108438","11.1348","0.0009","12.1287","0.0011","13.1868","0.0012","63.474","0.006","71.339","0.007","63.549","0.006","1410.2","0.2","100","1","100","1","","","","","","","","5","P -1","-P 1","2","","","","- C7 H15 N13 O S -","- C7 H15 N13 O S -","- C28 H60 N52 O4 S4 -","4","2","","Larsen, Finn Krebs; Hasen Mamakhel, Aref; Overgaard, Jacob; Jørgensen, Jens-Erik; Kato, Kenichi; Brummerstedt Iversen, Bo","Accessing the rich carbon nitride materials chemistry by heat treatments of ammonium thiocyanate, NH~4~SCN","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619005791","","","1.54178","CuKα","","0.0884","0.0736","","","0.2152","0.2293","","","","","","1.102","","","","has coordinates,has Fobs","216135","2020-10-21","18:00:00",""
"2108441","7.47882","0.00009","26.0041","0.0003","14.78241","0.00016","90","","102.507","0.0012","90","","2806.66","0.06","295","2","295","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","clofaziminium hydrogen fumarate","N-[(2E)-10-(4-chlorophenyl)-3-[(4-chlorophenyl)amino]-2,10-dihydrophenazin- 2-ylidene]propan-2-aminium (2E)-3-carboxyprop-2-enoate","","- C31 H26 Cl2 N4 O4 -","- C31 H26 Cl2 N4 O4 -","- C124 H104 Cl8 N16 O16 -","4","1","AW5025","Bodart, Laurie; Tumanov, Nikolay; Wouters, Johan","Structural variety of clofaziminium salts: effect of the counter-ion on clofaziminium conformation and crystal packing","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007649","","","1.54184","CuKα","","0.0536","0.0485","","","0.1303","0.1355","","","","","","1.006","","","","has coordinates,has Fobs","217185","2020-10-21","18:00:00",""
"2108442","10.6376","0.0006","12.2781","0.0005","12.7975","0.0008","90.079","0.004","113.211","0.006","108.284","0.004","1443.58","0.16","295","2","295","2","","","","","","","","5","P -1","-P 1","2","Clofaziminium hydrogen succinate","N-[10-(4-chlorophenyl)-3-[(4-chlorophenyl)amino]-2,10-dihydrophenazin -2-ylidene]propan-2-aminium 3-carboxypropanoate","","- C31 H28 Cl2 N4 O4 -","- C31 H28 Cl2 N4 O4 -","- C62 H56 Cl4 N8 O8 -","2","1","AW5025","Bodart, Laurie; Tumanov, Nikolay; Wouters, Johan","Structural variety of clofaziminium salts: effect of the counter-ion on clofaziminium conformation and crystal packing","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007649","","","0.71073","MoKα","","0.0713","0.045","","","0.1063","0.1223","","","","","","1.03","","","","has coordinates,has disorder,has Fobs","217185","2020-10-21","18:00:00",""
"2108443","7.997","0.0003","13.5824","0.0003","16.6638","0.0007","80.214","0.003","80.034","0.004","83.036","0.003","1748.86","0.11","100","2","100","2","","","","","","","","6","P -1","-P 1","2","Clofaziminium saccharinate acetonitrile solvate","1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-ide; N-[(2E)-10-(4-chlorophenyl)-3-[(4-chlorophenyl)amino] -2,10-dihydrophenazin-2-ylidene]propan-2-aminium; acetonitrile","","- C36.79 H31.18 Cl2 N6.39 O3 S -","- C36.786 H31.179 Cl2 N6.393 O3 S -","- C73.572 H62.358 Cl4 N12.786 O6 S2 -","2","1","AW5025","Bodart, Laurie; Tumanov, Nikolay; Wouters, Johan","Structural variety of clofaziminium salts: effect of the counter-ion on clofaziminium conformation and crystal packing","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007649","","","1.54184","CuKα","","0.0601","0.0528","","","0.1342","0.1421","","","","","","1.047","","","","has coordinates,has disorder,has Fobs","217185","2020-10-21","18:00:00",""
"2108444","8.2115","0.0007","13.5327","0.0012","14.325","0.003","89.04","0.01","88.864","0.01","83.781","0.007","1582","0.4","295","2","295","2","","","","","","","","6","P -1","-P 1","2","Clofaziminium saccharinate","1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-ide; N-[(2E)-10-(4-chlorophenyl)-3-[(4-chlorophenyl)amino] -2,10-dihydrophenazin-2-ylidene]propan-2-aminium","","- C34 H27 Cl2 N5 O3 S -","- C34 H27 Cl2 N5 O3 S -","- C68 H54 Cl4 N10 O6 S2 -","2","1","AW5025","Bodart, Laurie; Tumanov, Nikolay; Wouters, Johan","Structural variety of clofaziminium salts: effect of the counter-ion on clofaziminium conformation and crystal packing","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007649","","","1.54184","CuKα","","0.1123","0.0638","","","0.1582","0.1895","","","","","","1.079","","","","has coordinates,has disorder,has Fobs","217185","2020-10-21","18:00:00",""
"2108445","9.4861","0.0004","12.5322","0.0005","15.3641","0.0005","98.415","0.003","103.379","0.003","110.45","0.004","1612.41","0.13","295","2","295","2","","","","","","","","5","P -1","-P 1","2","clofaziminium 2,4-dihydroxybenzoate methanol solvate","N-[10-(4-chlorophenyl)-3-[(4-chlorophenyl)amino] -2,10-dihydrophenazin-2-ylidene]propan-2-aminium methanol 2,4-dihydroxybenzoate","","- C35 H32 Cl2 N4 O5 -","- C35 H32 Cl2 N4 O5 -","- C70 H64 Cl4 N8 O10 -","2","1","AW5025","Bodart, Laurie; Tumanov, Nikolay; Wouters, Johan","Structural variety of clofaziminium salts: effect of the counter-ion on clofaziminium conformation and crystal packing","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007649","","","1.54184","CuKα","","0.0422","0.0374","","","0.1054","0.1113","","","","","","1.04","","","","has coordinates,has disorder,has Fobs","217185","2020-10-21","18:00:00",""
"2108446","11.799","0.0004","12.0736","0.0004","14.6803","0.0005","72.472","0.003","80.688","0.003","72.03","0.003","1891.44","0.12","100","2","100","2","","","","","","","","5","P -1","-P 1","2","bis-clofaziminium terephthalate terephthalic acid","N-[(2E)-10-(4-chlorophenyl)-3-[(4-chlorophenyl)amino] -2,10-dihydrophenazin-2-ylidene]propan-2-aminium benzene-1,4-dicarboxylic acid benzene-1,4-dicarboxylate","","- C35 H28 Cl2 N4 O4 -","- C35 H28 Cl2 N4 O4 -","- C70 H56 Cl4 N8 O8 -","2","1","AW5025","Bodart, Laurie; Tumanov, Nikolay; Wouters, Johan","Structural variety of clofaziminium salts: effect of the counter-ion on clofaziminium conformation and crystal packing","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007649","","","0.71073","MoKα","","0.058","0.044","","","0.1087","0.1178","","","","","","1.031","","","","has coordinates,has Fobs","217185","2020-10-21","18:00:00",""
"2108447","10.4028","0.0003","10.8454","0.0003","15.4229","0.0005","71.183","0.003","73.984","0.003","76.148","0.002","1561.33","0.09","295","2","295","2","","","","","","","","5","P -1","-P 1","2","bis-clofaziminium terephthalate terephthalic acid","N-[(2E)-10-(4-chlorophenyl)-3-[(4-chlorophenyl)amino] -2,10-dihydrophenazin-2-ylidene]propan-2-aminium benzene-1,4-dicarboxylic acid benzene-1,4-dicarboxylate","","- C35 H28 Cl2 N4 O4 -","- C35 H28 Cl2 N4 O4 -","- C70 H56 Cl4 N8 O8 -","2","1","AW5025","Bodart, Laurie; Tumanov, Nikolay; Wouters, Johan","Structural variety of clofaziminium salts: effect of the counter-ion on clofaziminium conformation and crystal packing","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007649","","","0.71073","MoKα","","0.0521","0.0395","","","0.1008","0.1092","","","","","","1.025","","","","has coordinates,has Fobs","217185","2020-10-21","18:00:00",""
"2108448","9.8367","0.0005","17.1456","0.0008","9.8764","0.0004","90","","93.73","0.004","90","","1662.19","0.13","290","","290","","","","","","","","","2","P 1 21/n 1","-P 2yn","14","","","","- C24 H16 -","- C24 H16 -","- C96 H64 -","4","1","","Williams, Alice E.; Thompson, Amber L.; Watkin, David J.","The role of multiple observations in small-molecule single-crystal service X-ray structure determination","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619006681","","","1.54184","CuKα","","0.1018","0.0589","","0.1733","0.1361","0.1733","","","","","","1.0215","","","","has coordinates,has Fobs","217186","2020-10-21","18:00:00",""
"2108449","13.0927","0.0003","9.997","0.0002","20.4884","0.0004","90","","106.827","0.001","90","","2566.86","0.09","293","","293","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- B9 Ba6 Lu5 O27 -","- B9 Ba6 Lu5 O27 -","- B36 Ba24 Lu20 O108 -","4","0.5","RA5058","Filatov, Stanislav K.; Biryukov, Yaroslav P.; Bubnova, Rimma S.; Shablinskii, Andrey P.","The novel borate Lu~5~Ba~6~B~9~O~27~ with a new structure type: synthesis, disordered crystal structure and negative linear thermal expansion","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007443","","x-ray","0.71069","MoKα","","0.0502","0.028","","","0.0271","0.0301","","","","1.26","1.26","1.18","","","","has coordinates,has Fobs","217187","2020-10-21","18:00:00",""
"2108450","5.1473","0.0002","5.20878","0.00023","5.31657","0.00022","90","","99.2056","0.0033","90","","140.708","0.01","","","","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- O2 Zr -","- O2 Zr -","- O8 Zr4 -","4","1","","Fukui, Hiroshi; Fujimoto, Manato; Akahama, Yuichi; Sano-Furukawa, Asami; Hattori, Takanori","Structure change of monoclinic ZrO~2~ baddeleyite involving softenings of bulk modulus and atom vibrations","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007923","powder diffraction","neutron","","","","","","","","","","0.0369","","1.1","","","","","","","has coordinates","217345","2020-10-21","18:00:00",""
"2108451","5.14204","0.00019","5.20869","0.00021","5.30989","0.00021","90","","99.1726","0.0033","90","","140.398","0.01","","","","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- O2 Zr -","- O2 Zr -","- O8 Zr4 -","4","1","","Fukui, Hiroshi; Fujimoto, Manato; Akahama, Yuichi; Sano-Furukawa, Asami; Hattori, Takanori","Structure change of monoclinic ZrO~2~ baddeleyite involving softenings of bulk modulus and atom vibrations","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007923","powder diffraction","neutron","","","","","","","","","","0.11471","","1.27","","","","","","","has coordinates","217345","2020-10-21","18:00:00",""
"2108452","5.12418","0.00021","5.20803","0.00023","5.28293","0.00024","90","","99.048","0.004","90","","139.231","0.011","","","","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- O2 Zr -","- O2 Zr -","- O8 Zr4 -","4","1","","Fukui, Hiroshi; Fujimoto, Manato; Akahama, Yuichi; Sano-Furukawa, Asami; Hattori, Takanori","Structure change of monoclinic ZrO~2~ baddeleyite involving softenings of bulk modulus and atom vibrations","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007923","powder diffraction","neutron","","","","","","","","","","0.06266","","1.27","","","","","","","has coordinates","217345","2020-10-21","18:00:00",""
"2108453","5.10541","0.00027","5.20827","0.00032","5.25387","0.00031","90","","98.868","0.005","90","","138.032","0.014","","","","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- O2 Zr -","- O2 Zr -","- O8 Zr4 -","4","1","","Fukui, Hiroshi; Fujimoto, Manato; Akahama, Yuichi; Sano-Furukawa, Asami; Hattori, Takanori","Structure change of monoclinic ZrO~2~ baddeleyite involving softenings of bulk modulus and atom vibrations","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007923","powder diffraction","neutron","","","","","","","","","","0.07094","","1.37","","","","","","","has coordinates","217345","2020-10-21","18:00:00",""
"2108454","5.09098","0.00029","5.2093","0.00033","5.23197","0.00032","90","","98.706","0.005","90","","137.155","0.015","","","","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- O2 Zr -","- O2 Zr -","- O8 Zr4 -","4","1","","Fukui, Hiroshi; Fujimoto, Manato; Akahama, Yuichi; Sano-Furukawa, Asami; Hattori, Takanori","Structure change of monoclinic ZrO~2~ baddeleyite involving softenings of bulk modulus and atom vibrations","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007923","powder diffraction","neutron","","","","","","","","","","0.06231","","1.36","","","","","","","has coordinates","217345","2020-10-21","18:00:00",""
"2108455","5.07006","0.00032","5.2095","0.0004","5.1975","0.0004","90","","98.441","0.006","90","","135.792","0.017","","","","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- O2 Zr -","- O2 Zr -","- O8 Zr4 -","4","1","","Fukui, Hiroshi; Fujimoto, Manato; Akahama, Yuichi; Sano-Furukawa, Asami; Hattori, Takanori","Structure change of monoclinic ZrO~2~ baddeleyite involving softenings of bulk modulus and atom vibrations","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007923","powder diffraction","neutron","","","","","","","","","","0.07915","","1.43","","","","","","","has coordinates","217345","2020-10-21","18:00:00",""
"2108456","5.059","0.00033","5.2097","0.0004","5.1763","0.0004","90","","98.276","0.006","90","","135.005","0.017","","","","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- O2 Zr -","- O2 Zr -","- O8 Zr4 -","4","1","","Fukui, Hiroshi; Fujimoto, Manato; Akahama, Yuichi; Sano-Furukawa, Asami; Hattori, Takanori","Structure change of monoclinic ZrO~2~ baddeleyite involving softenings of bulk modulus and atom vibrations","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007923","powder diffraction","neutron","","","","","","","","","","0.09108","","1.52","","","","","","","has coordinates","217345","2020-10-21","18:00:00",""
"2108457","21.246","0.005","4.2897","0.0009","9.5257","0.0012","90","","90","","90","","868.2","0.3","298","","298","","","","","","","","","4","P n m a","-P 2ac 2n","62","daliranite","","","- As2 Hg Pb S5 -","- As2 Hg Pb S5 -","- As8 Hg4 Pb4 S20 -","4","0.5","","Lanza, Arianna E.; Gemmi, Mauro; Bindi, Luca; Mugnaioli, Enrico; Paar, Werner H.","Daliranite, PbHgAs~2~S~5~: determination of the incommensurately modulated structure and revision of the chemical formula","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007340","","electron","0.0335","electron","","0.3222","0.2435","","","0.2946","0.3025","","","","16.27","16.27","13.93","","","","has coordinates,has Fobs","217346","2020-10-21","18:00:00",""
"2108458","21.246","0.005","4.2897","0.0009","9.5257","0.0012","90","","90","","90","","868.2","0.3","298","","298","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- As2 Hg Pb S5 -","- As2 Hg Pb S5 -","- As8 Hg4 Pb4 S20 -","4","0.5","","Lanza, Arianna E.; Gemmi, Mauro; Bindi, Luca; Mugnaioli, Enrico; Paar, Werner H.","Daliranite, PbHgAs~2~S~5~: determination of the incommensurately modulated structure and revision of the chemical formula","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007340","","electron","0.0335","electron","","0.3818","0.2715","","","0.2989","0.3097","","","","12.87","12.87","10.7","","","","has coordinates,has Fobs","217346","2020-10-21","18:00:00",""
"2108459","8.6793","0.0004","9.0674","0.0004","10.6085","0.0004","90","","90","","90","","834.87","0.06","100","1","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Hippuric Acid","Benzoylaminoethanoic acid","","- C9 H9 N O3 -","- C9 H9 N O3 -","- C36 H36 N4 O12 -","4","1","","Hasil, Asma; Mehmood, Arshad; Ahmed, Maqsood","Experimental and theoretical charge-density analysis of hippuric acid: insight into its binding with human serum albumin","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007911","","","0.71073","MoKα","","0.0281","0.0281","","","0.0407","0.0425","","","","","","0.965","","","","has coordinates,has Fobs","217347","2020-10-21","18:00:00",""
"2108460","8.6793","0.0004","9.0674","0.0004","10.6085","0.0004","90","","90","","90","","834.87","0.06","100","1","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Hippuric Acid","Benzoylaminoethanoic acid","","- C9 H9 N O3 -","- C9 H9 N O3 -","- C36 H36 N4 O12 -","4","1","","Hasil, Asma; Mehmood, Arshad; Ahmed, Maqsood","Experimental and theoretical charge-density analysis of hippuric acid: insight into its binding with human serum albumin","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007911","","","0.71073","MoKα","","0.0405","0.0405","","","0.1012","0.1013","","","","","","1.082","","","","has coordinates,has Fobs","217347","2020-10-21","18:00:00",""
"2108461","8.6793","0.0004","9.0674","0.0004","10.6085","0.0004","90","","90","","90","","834.87","0.06","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Hippuric Acid","Benzoylaminoethanoic acid","","- C9 H9 N O3 -","- C9 H9 N O3 -","- C36 H36 N4 O12 -","4","1","","Hasil, Asma; Mehmood, Arshad; Ahmed, Maqsood","Experimental and theoretical charge-density analysis of hippuric acid: insight into its binding with human serum albumin","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619007911","","","0.71073","MoKα","","0.0513","0.0363","","","0.0942","0.1067","","","","","","1.107","","","","has coordinates,has Fobs","217347","2020-10-21","18:00:00",""
"2108462","6.3704","0.0003","16.6534","0.0009","7.5759","0.0004","90","","93.9516","0.0016","90","","801.81","0.07","300","","300","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C8 H9 N O3 -","- C8 H9 N O3 -","- C32 H36 N4 O12 -","4","1","","Ehrmann, Katharina; Baudis, Stefan; Stöger, Berthold","From space group to space groupoid: the partial symmetry of low-temperature <i>E</i>-vanillyl oxime","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619008461","","x-ray","0.71073","MoKα","","0.0741","0.0471","","","0.1319","0.1436","","","","2.25","2.25","1.96","","","","has coordinates,has Fobs","217348","2020-10-21","18:00:00",""
"2108463","6.3704","0.0003","16.6534","0.0009","7.5759","0.0004","90","","93.9516","0.0016","90","","801.81","0.07","300","","300","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C8 H9 N O3 -","- C8 H9 N O3 -","- C32 H36 N4 O12 -","4","1","","Ehrmann, Katharina; Baudis, Stefan; Stöger, Berthold","From space group to space groupoid: the partial symmetry of low-temperature <i>E</i>-vanillyl oxime","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619008461","","x-ray","0.71073","MoKα","","0.0641","0.0372","","","0.1031","0.1167","","","","1.84","1.84","1.63","","","","has coordinates,has Fobs","217348","2020-10-21","18:00:00",""
"2108464","6.3704","0.0003","16.6534","0.0009","7.5759","0.0004","90","","93.9516","0.0016","90","","801.81","0.07","300","","300","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C8 H9 N O3 -","- C8 H9 N O3 -","- C32 H36 N4 O12 -","4","1","","Ehrmann, Katharina; Baudis, Stefan; Stöger, Berthold","From space group to space groupoid: the partial symmetry of low-temperature <i>E</i>-vanillyl oxime","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619008461","","x-ray","0.71073","MoKα","","0.0585","0.0313","","","0.0673","0.0762","","","","2","2","1.73","","","","has coordinates,has Fobs","217348","2020-10-21","18:00:00",""
"2108465","7.3634","0.0008","17.5614","0.0018","19.3782","0.0019","68.688","0.003","83.981","0.003","87.9","0.003","2321.6","0.4","100","","100","","","","","","","","","4","P -1","-P 1","2","","","","- C8 H9 N O3 -","- C8 H9 N O3 -","- C96 H108 N12 O36 -","12","6","","Ehrmann, Katharina; Baudis, Stefan; Stöger, Berthold","From space group to space groupoid: the partial symmetry of low-temperature <i>E</i>-vanillyl oxime","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619008461","","x-ray","0.71075","MoKα","","0.0555","0.0411","","","0.1145","0.1247","","","","1.45","1.45","1.42","","","","has coordinates,has Fobs","217348","2020-10-21","18:00:00",""
"2108466","14.3673","0.0006","16.6534","0.0009","6.3704","0.0003","90","","148.261","0.007","90","","801.81","0.17","300","","300","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C8 H9 N O3 -","- C8 H9 N O3 -","- C32 H36 N4 O12 -","4","1","","Ehrmann, Katharina; Baudis, Stefan; Stöger, Berthold","From space group to space groupoid: the partial symmetry of low-temperature <i>E</i>-vanillyl oxime","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619008461","","x-ray","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","217348","2020-10-21","18:00:00",""
"2108467","14.3673","0.0006","16.6534","0.0009","6.3704","0.0003","90","","148.261","0.007","90","","801.81","0.17","300","","300","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C8 H9 N O3 -","- C8 H9 N O3 -","- C32 H36 N4 O12 -","4","1","","Ehrmann, Katharina; Baudis, Stefan; Stöger, Berthold","From space group to space groupoid: the partial symmetry of low-temperature <i>E</i>-vanillyl oxime","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619008461","","x-ray","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","217348","2020-10-21","18:00:00",""
"2108468","14.3673","0.0006","16.6534","0.0009","6.3704","0.0003","90","","148.261","0.007","90","","801.81","0.17","300","","300","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C8 H9 N O3 -","- C8 H9 N O3 -","- C32 H36 N4 O12 -","4","1","","Ehrmann, Katharina; Baudis, Stefan; Stöger, Berthold","From space group to space groupoid: the partial symmetry of low-temperature <i>E</i>-vanillyl oxime","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619008461","","x-ray","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates","217348","2020-10-21","18:00:00",""
"2108469","42.55","0.004","21.687","0.002","19.9952","0.0019","130.368","0.012","170.4","0.04","48.973","0.011","2321","10","100","","100","","","","","","","","","4","P -1","-P 1","2","","","","- C8 H9 N O3 -","- C8 H9 N O3 -","- C96 H108 N12 O36 -","12","6","","Ehrmann, Katharina; Baudis, Stefan; Stöger, Berthold","From space group to space groupoid: the partial symmetry of low-temperature <i>E</i>-vanillyl oxime","Acta Crystallographica Section B","2019","75","4","","","10.1107/S2052520619008461","","x-ray","0.71075","MoKα","","","","","","","","","","","","","","","","","has coordinates","217348","2020-10-21","18:00:00",""
"2108470","7.534","","11.15","","13.917","","90","","92.94","","90","","1167.55","","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C15 H12 N2 O -","- C15 H12 N2 O -","- C60 H48 N8 O4 -","4","1","","Kolb, Ute; Krysiak, Yaşar; Plana-Ruiz, Sergi","Automated electron diffraction tomography ‒ development and applications","Acta Crystallographica Section B","2019","75","4","463","474","10.1107/S2052520619006711","","","0.0197","electron","","0.4994","0.4385","","","0.8388","0.8689","","","","","","3.41","","","","has coordinates,has Fobs","217426","2020-10-21","18:00:00",""
"2108471","8.71353","0.00013","29.496","0.0006","17.6717","0.0002","90","","97.937","0.0014","90","","4498.37","0.13","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C22 H24 N2 O7 S -","- C22 H24 N2 O7 S -","- C176 H192 N16 O56 S8 -","8","4","","Dudek, Marta K.; Wielgus, Ewelina; Paluch, Piotr; Śniechowska, Justyna; Kostrzewa, Maciej; Day, Graeme M.; Bujacz, Grzegorz D.; Potrzebowski, Marek J.","Understanding the formation of apremilast cocrystals","Acta Crystallographica Section B","2019","75","5","","","10.1107/S205252061900917X","","x-ray","1.54184","CuKα","","0.0554","0.0448","","","0.1097","0.1187","","","","","","1.034","","","","has coordinates,has Fobs","218152","2020-10-21","18:00:00",""
"2108472","12.89179","0.00007","12.89179","0.00007","29.5087","0.0003","90","","90","","90","","4904.29","0.06","100.01","0.1","100.01","0.1","","","","","","","","5","P 41 21 2","P 4abw 2nw","92","","","","- C25 H28 N2 O8.5 S -","- C25 H28 N2 O8.5 S -","- C200 H224 N16 O68 S8 -","8","1","","Dudek, Marta K.; Wielgus, Ewelina; Paluch, Piotr; Śniechowska, Justyna; Kostrzewa, Maciej; Day, Graeme M.; Bujacz, Grzegorz D.; Potrzebowski, Marek J.","Understanding the formation of apremilast cocrystals","Acta Crystallographica Section B","2019","75","5","","","10.1107/S205252061900917X","","x-ray","1.54184","CuKα","","0.0473","0.0471","","","0.1321","0.1322","","","","","","1.082","","","","has coordinates,has disorder,has Fobs","218152","2020-10-21","18:00:00",""
"2108473","12.81222","0.00008","12.81222","0.00008","29.7274","0.0003","90","","90","","90","","4879.84","0.07","100","0.1","100","0.1","","","","","","","","5","P 41 21 2","P 4abw 2nw","92","","","","- C25 H27 N3 O7.5 S -","- C25 H27 N3 O7.5 S -","- C200 H216 N24 O60 S8 -","8","1","","Dudek, Marta K.; Wielgus, Ewelina; Paluch, Piotr; Śniechowska, Justyna; Kostrzewa, Maciej; Day, Graeme M.; Bujacz, Grzegorz D.; Potrzebowski, Marek J.","Understanding the formation of apremilast cocrystals","Acta Crystallographica Section B","2019","75","5","","","10.1107/S205252061900917X","","x-ray","1.54184","CuKα","","0.0581","0.0579","","","0.1596","0.1599","","","","","","1.068","","","","has coordinates,has disorder,has Fobs","218152","2020-10-21","18:00:00",""
"2108474","12.85808","0.00014","12.85808","0.00014","29.5715","0.0004","90","","90","","90","","4889.06","0.1","100.01","0.1","100.01","0.1","","","","","","","","5","P 41 21 2","P 4abw 2nw","92","","","","- C23.5 H25 N3 O7.5 S -","- C23.5 H27 N3 O7.5 S -","- C188 H216 N24 O60 S8 -","8","1","","Dudek, Marta K.; Wielgus, Ewelina; Paluch, Piotr; Śniechowska, Justyna; Kostrzewa, Maciej; Day, Graeme M.; Bujacz, Grzegorz D.; Potrzebowski, Marek J.","Understanding the formation of apremilast cocrystals","Acta Crystallographica Section B","2019","75","5","","","10.1107/S205252061900917X","","x-ray","1.54184","CuKα","","0.0638","0.0629","","","0.1775","0.179","","","","","","1.048","","","","has coordinates,has disorder,has Fobs","218152","2020-10-21","18:00:00",""
"2108475","12.88747","0.00007","12.88747","0.00007","29.5246","0.0003","90","","90","","90","","4903.65","0.06","100.01","0.1","100.01","0.1","","","","","","","","5","P 41 21 2","P 4abw 2nw","92","","","","- C25 H28 N2 O8.5 S -","- C25 H28 N2 O8.5 S -","- C200 H224 N16 O68 S8 -","8","1","","Dudek, Marta K.; Wielgus, Ewelina; Paluch, Piotr; Śniechowska, Justyna; Kostrzewa, Maciej; Day, Graeme M.; Bujacz, Grzegorz D.; Potrzebowski, Marek J.","Understanding the formation of apremilast cocrystals","Acta Crystallographica Section B","2019","75","5","","","10.1107/S205252061900917X","","x-ray","1.54184","CuKα","","0.0599","0.0596","","","0.1718","0.1722","","","","","","1.055","","","","has coordinates,has disorder,has Fobs","218152","2020-10-21","18:00:00",""
"2108476","24.316","0.006","3.9011","0.001","25.297","0.007","90","","90","","90","","2399.7","1.1","296","2","296","2","","","","","","","","3","P n a 21","P 2c -2n","33","","","","- C16 H10 N2 -","- C16 H10 N2 -","- C128 H80 N16 -","8","2","","Sarma, Parishmita; Patir, Khemnath; Sarmah, Kashyap Kumar; Gogoi, Sonit Kumar; Thakuria, Ranjit; Das, Pranab Jyoti","Stimuli-responsive aggregation-induced fluorescence in a series of biphenyl-based Knoevenagel products: effects of substituent active methylene groups on π‒π interactions","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619009156","","","0.71073","MoKα","","0.1194","0.0769","","","0.1726","0.1961","","","","","","1.073","","","","has coordinates","218153","2020-10-21","18:00:00",""
"2108477","7.7437","0.0005","12.8797","0.0009","16.2007","0.0011","108.298","0.003","102.962","0.003","94.992","0.004","1473.21","0.18","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","","","- C18 H15 N O2 -","- C18 H15 N O2 -","- C72 H60 N4 O8 -","4","2","","Sarma, Parishmita; Patir, Khemnath; Sarmah, Kashyap Kumar; Gogoi, Sonit Kumar; Thakuria, Ranjit; Das, Pranab Jyoti","Stimuli-responsive aggregation-induced fluorescence in a series of biphenyl-based Knoevenagel products: effects of substituent active methylene groups on π‒π interactions","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619009156","","","0.71073","MoKα","","0.0746","0.0492","","","0.1348","0.1629","","","","","","1.043","","","","has coordinates","218153","2020-10-21","18:00:00",""
"2108478","9.221","0.002","9.847","0.002","34.947","0.006","90","","90","","90","","3173.2","1.1","296","2","296","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- C19 H16 O4 -","- C19 H16 O4 -","- C152 H128 O32 -","8","1","","Sarma, Parishmita; Patir, Khemnath; Sarmah, Kashyap Kumar; Gogoi, Sonit Kumar; Thakuria, Ranjit; Das, Pranab Jyoti","Stimuli-responsive aggregation-induced fluorescence in a series of biphenyl-based Knoevenagel products: effects of substituent active methylene groups on π‒π interactions","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619009156","","","0.71073","MoKα","","0.1394","0.0832","","","0.1754","0.2187","","","","","","1.101","","","","has coordinates","218153","2020-10-21","18:00:00",""
"2108479","10.5741","0.0002","13.5798","0.0003","16.6564","0.0004","107.731","0.001","98.269","0.001","106.98","0.001","2106.51","0.08","296.15","","296.15","","","","","","","","","5","P -1","-P 1","2","","TPAP","","- C26 H20 Cl N3 O -","- C26 H20 Cl N3 O -","- C104 H80 Cl4 N12 O4 -","4","2","","Guo, Chunyang; Zhang, Qi; Zhu, Bingqing; Zhu, Bin; Zhou, Weiqun; Ren, Guobin; Mei, Xuefeng","Solvatochromism and mechanochromism observed in a triphenylamine derivative","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619007030","","","0.71073","MoKα","","0.0678","0.0441","","","0.1122","0.1295","","","","","","1.053","","","","has coordinates,has Fobs","218572","2020-10-21","18:00:00",""
"2108480","15.6975","0.0007","23.7324","0.0011","12.0002","0.0004","90","","102.451","0.002","90","","4365.4","0.3","170","2","170","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C26 H20 Cl N3 O -","- C26 H20 Cl N3 O -","- C208 H160 Cl8 N24 O8 -","8","2","","Guo, Chunyang; Zhang, Qi; Zhu, Bingqing; Zhu, Bin; Zhou, Weiqun; Ren, Guobin; Mei, Xuefeng","Solvatochromism and mechanochromism observed in a triphenylamine derivative","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619007030","","","1.54178","CuKα","","0.0886","0.0461","","","0.0972","0.1153","","","","","","1.006","","","","has coordinates,has Fobs","218572","2020-10-21","18:00:00",""
"2108481","13.9849","0.0012","13.1957","0.0011","15.1425","0.0013","90","","109.763","0.001","90","","2629.8","0.4","296","2","296","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C26 H20 Eu N3 O7 S -","- C26 H20 Eu N3 O7 S -","- C104 H80 Eu4 N12 O28 S4 -","4","1","","Hu, Yi-Chen; Bai, Chao; Hu, Huai-Ming; Li, Chuan-Ti; Zhang, Tian-Hua; Liu, Weisheng","Lanthanide coordination polymers based on designed bifunctional 2-(2,2':6',2{^{πrimeπrime}}-terpyridin-4'-yl)benzenesulfonate ligand: syntheses, structural diversity and highly tunable emission","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619010047","","","0.71073","MoKα","","0.0331","0.0244","","","0.0528","0.0565","","","","","","1.036","","","","has coordinates,has Fobs","218573","2020-10-21","18:00:00",""
"2108482","39.336","0.004","8.638","0.0009","25.594","0.003","90","","124.837","0.002","90","","7137.9","1.3","296","2","296","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C67 H58 Er4 N6 O30 S2 -","- C67 H58 Er4 N6 O30 S2 -","- C268 H232 Er16 N24 O120 S8 -","4","0.5","","Hu, Yi-Chen; Bai, Chao; Hu, Huai-Ming; Li, Chuan-Ti; Zhang, Tian-Hua; Liu, Weisheng","Lanthanide coordination polymers based on designed bifunctional 2-(2,2':6',2{^{πrimeπrime}}-terpyridin-4'-yl)benzenesulfonate ligand: syntheses, structural diversity and highly tunable emission","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619010047","","","0.71073","MoKα","","0.0435","0.0312","","","0.0625","0.0668","","","","","","1.03","","","","has coordinates,has Fobs","218573","2020-10-21","18:00:00",""
"2108483","39.474","0.008","8.6567","0.0017","25.67","0.005","90","","124.895","0.002","90","","7195","2","296","2","296","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C67 H58 N6 O30 S2 Yb4 -","- C67 H58 N6 O30 S2 Yb4 -","- C268 H232 N24 O120 S8 Yb16 -","4","0.5","","Hu, Yi-Chen; Bai, Chao; Hu, Huai-Ming; Li, Chuan-Ti; Zhang, Tian-Hua; Liu, Weisheng","Lanthanide coordination polymers based on designed bifunctional 2-(2,2':6',2{^{πrimeπrime}}-terpyridin-4'-yl)benzenesulfonate ligand: syntheses, structural diversity and highly tunable emission","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619010047","","","0.71073","MoKα","","0.0602","0.0372","","","0.0669","0.0739","","","","","","1.014","","","","has coordinates,has Fobs","218573","2020-10-21","18:00:00",""
"2108484","11.0175","0.0018","16.994","0.003","14.608","0.002","90","","106.227","0.003","90","","2626.1","0.7","296","2","296","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C58 H36 N6 O15 S2 Tb2 -","- C58 H36 N6 O15 S2 Tb2 -","- C116 H72 N12 O30 S4 Tb4 -","2","0.5","","Hu, Yi-Chen; Bai, Chao; Hu, Huai-Ming; Li, Chuan-Ti; Zhang, Tian-Hua; Liu, Weisheng","Lanthanide coordination polymers based on designed bifunctional 2-(2,2':6',2{^{πrimeπrime}}-terpyridin-4'-yl)benzenesulfonate ligand: syntheses, structural diversity and highly tunable emission","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619010047","","","0.71073","MoKα","","0.0665","0.0401","","","0.0798","0.0909","","","","","","1.006","","","","has coordinates,has Fobs","218573","2020-10-21","18:00:00",""
"2108485","11.0067","0.0012","16.9842","0.0019","14.5971","0.0016","90","","106.203","0.002","90","","2620.4","0.5","296","2","296","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C58 H36 N6 O15 S2 Yb2 -","- C58 H36 N6 O15 S2 Yb2 -","- C116 H72 N12 O30 S4 Yb4 -","2","0.5","","Hu, Yi-Chen; Bai, Chao; Hu, Huai-Ming; Li, Chuan-Ti; Zhang, Tian-Hua; Liu, Weisheng","Lanthanide coordination polymers based on designed bifunctional 2-(2,2':6',2{^{πrimeπrime}}-terpyridin-4'-yl)benzenesulfonate ligand: syntheses, structural diversity and highly tunable emission","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619010047","","","0.71073","MoKα","","0.0396","0.03","","","0.0678","0.0725","","","","","","1.019","","","","has coordinates,has Fobs","218573","2020-10-21","18:00:00",""
"2108486","9.1596","0.0009","13.4942","0.0013","20.727","0.002","90","","98.039","0.002","90","","2536.7","0.4","296","2","296","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C29 H18 Eu N3 O7 S -","- C29 H18 Eu N3 O7 S -","- C116 H72 Eu4 N12 O28 S4 -","4","1","","Hu, Yi-Chen; Bai, Chao; Hu, Huai-Ming; Li, Chuan-Ti; Zhang, Tian-Hua; Liu, Weisheng","Lanthanide coordination polymers based on designed bifunctional 2-(2,2':6',2{^{πrimeπrime}}-terpyridin-4'-yl)benzenesulfonate ligand: syntheses, structural diversity and highly tunable emission","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619010047","","","0.71073","MoKα","","0.0284","0.0229","","","0.0501","0.052","","","","","","1.118","","","","has coordinates,has Fobs","218573","2020-10-21","18:00:00",""
"2108487","9.119","0.001","13.463","0.0015","20.674","0.002","90","","97.756","0.002","90","","2514.9","0.5","296","2","296","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C29 H18 N3 O7 S Tb -","- C29 H18 N3 O7 S Tb -","- C116 H72 N12 O28 S4 Tb4 -","4","1","","Hu, Yi-Chen; Bai, Chao; Hu, Huai-Ming; Li, Chuan-Ti; Zhang, Tian-Hua; Liu, Weisheng","Lanthanide coordination polymers based on designed bifunctional 2-(2,2':6',2{^{πrimeπrime}}-terpyridin-4'-yl)benzenesulfonate ligand: syntheses, structural diversity and highly tunable emission","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619010047","","","0.71073","MoKα","","0.0271","0.022","","","0.0479","0.0501","","","","","","1.026","","","","has coordinates,has Fobs","218573","2020-10-21","18:00:00",""
"2108488","7.1402","0.0004","7.5689","0.0004","11.9955","0.0005","98.844","0.004","102.693","0.004","100.077","0.005","610.09","0.06","160","0.1","160","0.1","","","","","","","","4","P -1","-P 1","2","","","","- C12 H14 N2 O5 -","- C12 H14 N2 O5 -","- C24 H28 N4 O10 -","2","1","","Zong, Shuyi; Wang, Jingkang; Wu, Hao; Liu, Qi; Hao, Yunhui; Huang, Xin; Wu, Dehui; Zhou, Guanchen; Hao, Hongxun","Insight into the role of pre-assembly and desolvation in crystal nucleation: a case of <i>p</i>-nitrobenzoic acid","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619009478","","x-ray","1.54184","CuKα","","0.0499","0.041","","","0.1123","0.1271","","","","","","1.131","","","","has coordinates,has Fobs","218574","2020-10-21","18:00:00",""
"2108489","16.8913","0.0004","5.6406","0.0001","8.3591","0.0003","90","","93.919","0.003","90","","794.57","0.04","293","","293","","","","","","","","","5","C 1 2 1","C 2y","5","","","","- Ca Cu6 O18 P4 Rb2 -","- Ca Cu6 O18 P4 Rb2 -","- Ca2 Cu12 O36 P8 Rb4 -","2","0.5","RA5054","Aksenov, Sergey M.; Borovikova, Elena Yu.; Mironov, Vladimir S.; Yamnova, Natalia A.; Volkov, Anatoly S.; Ksenofontov, Dmitry A.; Gurbanova, Olga A.; Dimitrova, Olga V.; Deyneko, Dina V.; Zvereva, Elena A.; Maximova, Olga V.; Krivovichev, Sergey V.; Burns, Peter C.; Vasiliev, Alexander N.","Rb~2~CaCu~6~(PO~4~)~4~O~2~, a novel oxophosphate with a shchurovskyite-type topology: synthesis, structure, magnetic properties and crystal chemistry of rubidium copper phosphates","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619008527","","x-ray","0.71069","MoKα","","0.0764","0.0502","","","0.0452","0.05","","","","1","1","0.97","","","","has coordinates,has Fobs","218857","2020-10-21","18:00:00",""
"2108490","4.8281","0.001","8.5805","0.0013","15.436","0.002","96.79","0.013","95.002","0.015","91.404","0.015","632.18","0.18","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C16 H12 N2 O2 -","- C16 H12 N2 O2 -","- C32 H24 N4 O4 -","2","1","","Shishkina, Svitlana V.; Konovalova, Irina S.; Kovalenko, Sergiy M.; Trostianko, Pavlo V.; Geleverya, Anna O.; Nikolayeva, Lyudmila L.; Bunyatyan, Natalya D.","Influence of <i>ortho</i>-substituent on the molecular and crystal structures of 2-(<i>N</i>-arylimino)coumarin-3-carboxamide: isotypic and polymorphic structures","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619010485","","","0.71073","MoKα","","0.1206","0.0679","","","0.1545","0.1838","","","","","","1.001","","","","has coordinates,has Fobs","218858","2020-10-21","18:00:00",""
"2108491","4.8956","0.0007","9.6425","0.0015","14.958","0.002","103.662","0.013","94.58","0.012","98.382","0.012","673.98","0.18","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C17 H14 N2 O2 -","- C17 H14 N2 O2 -","- C34 H28 N4 O4 -","2","1","","Shishkina, Svitlana V.; Konovalova, Irina S.; Kovalenko, Sergiy M.; Trostianko, Pavlo V.; Geleverya, Anna O.; Nikolayeva, Lyudmila L.; Bunyatyan, Natalya D.","Influence of <i>ortho</i>-substituent on the molecular and crystal structures of 2-(<i>N</i>-arylimino)coumarin-3-carboxamide: isotypic and polymorphic structures","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619010485","","","0.71073","MoKα","","0.1648","0.0803","","","0.1662","0.2107","","","","","","0.917","","","","has coordinates,has Fobs","218858","2020-10-21","18:00:00",""
"2108492","4.6371","0.0013","8.957","0.003","15.788","0.006","99.88","0.03","96.61","0.03","93.21","0.03","639.8","0.4","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C16 H11 F N2 O2 -","- C16 H11 F N2 O2 -","- C32 H22 F2 N4 O4 -","2","1","","Shishkina, Svitlana V.; Konovalova, Irina S.; Kovalenko, Sergiy M.; Trostianko, Pavlo V.; Geleverya, Anna O.; Nikolayeva, Lyudmila L.; Bunyatyan, Natalya D.","Influence of <i>ortho</i>-substituent on the molecular and crystal structures of 2-(<i>N</i>-arylimino)coumarin-3-carboxamide: isotypic and polymorphic structures","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619010485","","","0.71073","MoKα","","0.2457","0.0766","","","0.1567","0.1853","","","","","","0.68","","","","has coordinates,has Fobs","218858","2020-10-21","18:00:00",""
"2108493","4.6995","0.0014","30.579","0.008","8.853","0.003","90","","92.7","0.02","90","","1270.8","0.7","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C16 H11 F N2 O2 -","- C16 H11 F N2 O2 -","- C64 H44 F4 N8 O8 -","4","1","","Shishkina, Svitlana V.; Konovalova, Irina S.; Kovalenko, Sergiy M.; Trostianko, Pavlo V.; Geleverya, Anna O.; Nikolayeva, Lyudmila L.; Bunyatyan, Natalya D.","Influence of <i>ortho</i>-substituent on the molecular and crystal structures of 2-(<i>N</i>-arylimino)coumarin-3-carboxamide: isotypic and polymorphic structures","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619010485","","","0.71073","MoKα","","0.1908","0.0706","","","0.1267","0.1674","","","","","","0.896","","","","has coordinates,has Fobs","218858","2020-10-21","18:00:00",""
"2108494","4.3746","0.0009","30.823","0.005","9.855","0.003","90","","93.225","0.017","90","","1326.7","0.5","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C16 H11 Cl N2 O2 -","- C16 H11 Cl N2 O2 -","- C64 H44 Cl4 N8 O8 -","4","1","","Shishkina, Svitlana V.; Konovalova, Irina S.; Kovalenko, Sergiy M.; Trostianko, Pavlo V.; Geleverya, Anna O.; Nikolayeva, Lyudmila L.; Bunyatyan, Natalya D.","Influence of <i>ortho</i>-substituent on the molecular and crystal structures of 2-(<i>N</i>-arylimino)coumarin-3-carboxamide: isotypic and polymorphic structures","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619010485","","","0.71073","MoKα","","0.1529","0.073","","","0.1607","0.1972","","","","","","0.949","","","","has coordinates,has Fobs","218858","2020-10-21","18:00:00",""
"2108495","4.1661","0.0002","31.0277","0.0016","10.4434","0.0006","90","","92.933","0.004","90","","1348.19","0.12","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C16 H11 Br N2 O2 -","- C16 H11 Br N2 O2 -","- C64 H44 Br4 N8 O8 -","4","1","","Shishkina, Svitlana V.; Konovalova, Irina S.; Kovalenko, Sergiy M.; Trostianko, Pavlo V.; Geleverya, Anna O.; Nikolayeva, Lyudmila L.; Bunyatyan, Natalya D.","Influence of <i>ortho</i>-substituent on the molecular and crystal structures of 2-(<i>N</i>-arylimino)coumarin-3-carboxamide: isotypic and polymorphic structures","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619010485","","","0.71073","MoKα","","0.0524","0.0418","","","0.1108","0.1193","","","","","","1.066","","","","has coordinates,has Fobs","218858","2020-10-21","18:00:00",""
"2108496","6.9397","0.0005","10.2611","0.0008","20.7644","0.0012","90","","96.919","0.007","90","","1467.84","0.18","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C16 H11 Br N2 O2 -","- C16 H11 Br N2 O2 -","- C64 H44 Br4 N8 O8 -","4","1","","Shishkina, Svitlana V.; Konovalova, Irina S.; Kovalenko, Sergiy M.; Trostianko, Pavlo V.; Geleverya, Anna O.; Nikolayeva, Lyudmila L.; Bunyatyan, Natalya D.","Influence of <i>ortho</i>-substituent on the molecular and crystal structures of 2-(<i>N</i>-arylimino)coumarin-3-carboxamide: isotypic and polymorphic structures","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619010485","","","0.71073","MoKα","","0.1517","0.0998","","","0.277","0.3255","","","","","","1.057","","","","has coordinates,has Fobs","218858","2020-10-21","18:00:00",""
"2108497","6.9395","0.0002","10.2583","0.0004","20.7605","0.0006","90","","96.931","0.003","90","","1467.09","0.08","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C16 H11 I N2 O2 -","- C16 H11 I N2 O2 -","- C64 H44 I4 N8 O8 -","4","1","","Shishkina, Svitlana V.; Konovalova, Irina S.; Kovalenko, Sergiy M.; Trostianko, Pavlo V.; Geleverya, Anna O.; Nikolayeva, Lyudmila L.; Bunyatyan, Natalya D.","Influence of <i>ortho</i>-substituent on the molecular and crystal structures of 2-(<i>N</i>-arylimino)coumarin-3-carboxamide: isotypic and polymorphic structures","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619010485","","","0.71073","MoKα","","0.0551","0.0402","","","0.1095","0.1216","","","","","","1.187","","","","has coordinates,has Fobs","218858","2020-10-21","18:00:00",""
"2108498","6.9921","0.0013","10.1424","0.0015","20.862","0.003","90","","99.57","0.016","90","","1458.9","0.4","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C17 H14 N2 O3 -","- C17 H14 N2 O3 -","- C68 H56 N8 O12 -","4","1","","Shishkina, Svitlana V.; Konovalova, Irina S.; Kovalenko, Sergiy M.; Trostianko, Pavlo V.; Geleverya, Anna O.; Nikolayeva, Lyudmila L.; Bunyatyan, Natalya D.","Influence of <i>ortho</i>-substituent on the molecular and crystal structures of 2-(<i>N</i>-arylimino)coumarin-3-carboxamide: isotypic and polymorphic structures","Acta Crystallographica Section B","2019","75","5","","","10.1107/S2052520619010485","","","0.71073","MoKα","","0.1251","0.0674","","","0.1687","0.2061","","","","","","0.999","","","","has coordinates,has Fobs","218858","2020-10-21","18:00:00",""
"2108499","23.0502","0.0006","6.7836","0.0002","25.4596","0.0007","90","","114.262","0.001","90","","3629.33","0.18","150","2","150","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","Bendamustine Hydrochloride","y-[l-methyl-5-bis-([3-chloroethyl)-aminobenzimidazolo-(2)]-butyryl chloride","","- C16 H22 Cl3 N3 O2 -","- C16 H22 Cl3 N3 O2 -","- C128 H176 Cl24 N24 O16 -","8","1","BM5115","Gaztañaga, Pablo; Baggio, Ricardo; Vega, Daniel Roberto","Polymorphic forms of bendamustine hydrochloride: crystal structure, thermal properties and stability at ambient conditions","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619010837","","","0.71073","MoKα","","0.0672","0.0436","","","0.1004","0.1117","","","","","","1.028","","","","has coordinates,has Fobs","220586","2020-10-21","18:00:00",""
"2108500","4.649","0.0006","47.213","0.005","8.9051","0.001","90","","96.222","0.007","90","","1943.1","0.4","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Bendamustine Hydrochloride Monohydrate","y-[l-methyl-5-bis-([3-chloroethyl)-aminobenzimidazolo-(2)]-butyryl chloride, hydrate","","- C16 H24 Cl3 N3 O3 -","- C16 H24 Cl3 N3 O3 -","- C64 H96 Cl12 N12 O12 -","4","1","BM5115","Gaztañaga, Pablo; Baggio, Ricardo; Vega, Daniel Roberto","Polymorphic forms of bendamustine hydrochloride: crystal structure, thermal properties and stability at ambient conditions","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619010837","","","0.71073","MoKα","","0.1493","0.0814","","","0.14","0.1572","","","","","","1.097","","","","has coordinates,has Fobs","220586","2020-10-21","18:00:00",""
"2108501","4.722","0.004","45.671","0.019","8.798","0.007","90","","97.66","0.06","90","","1880","2","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Bendamustine Hydrochloride","y-[l-methyl-5-bis-([3-chloroethyl)-aminobenzimidazolo-(2)]-butyryl chloride","","- C16 H22 Cl3 N3 O2 -","- C16 H22 Cl3 N3 O2 -","- C64 H88 Cl12 N12 O8 -","4","1","BM5115","Gaztañaga, Pablo; Baggio, Ricardo; Vega, Daniel Roberto","Polymorphic forms of bendamustine hydrochloride: crystal structure, thermal properties and stability at ambient conditions","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619010837","","","0.71073","MoKα","","0.1993","0.1714","","","0.3678","0.3791","","","","","","1.236","","","","has coordinates,has Fobs","220586","2020-10-21","18:00:00",""
"2108502","9.5177","0.0001","9.5177","0.0001","7.538","0.001","90","","90","","120","","591.36","0.08","90","","90","","","","","","","","","5","P 31 2 1","P 31 2""","152","","","","- B4 Bi0.037 Fe3 Ho0.963 O12 -","- B4 Bi0.0373 Fe3 Ho0.9627 O12 -","- B12 Bi0.1119 Fe9 Ho2.8881 O36 -","3","0.5","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Khmelenin, Dmitry N.; Frolov, Kirill V.; Lyubutina, Marianna V.; Gudim, Irina A.; Lyubutin, Igor S.","Crystal structure and structural phase transition in bismuth-containing HoFe~3~(BO~3~)~4~ in the temperature range 11‒500 K","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619010473","","x-ray","0.71073","MoKα","","0.0183","0.0183","","","0.0454","0.0454","","","","0.98","0.98","0.98","","","","has coordinates,has Fobs","220587","2020-10-21","18:00:00",""
"2108503","9.5245","0.0001","9.5245","0.0001","7.5481","0.0001","90","","90","","120","","592.997","0.012","293","0.1","293","","","","","","","","","5","P 31 2 1","P 31 2""","152","","","","- B4 Bi0.037 Fe3 Ho0.963 O12 -","- B4 Bi0.0373 Fe3 Ho0.9627 O12 -","- B12 Bi0.1119 Fe9 Ho2.8881 O36 -","3","0.5","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Khmelenin, Dmitry N.; Frolov, Kirill V.; Lyubutina, Marianna V.; Gudim, Irina A.; Lyubutin, Igor S.","Crystal structure and structural phase transition in bismuth-containing HoFe~3~(BO~3~)~4~ in the temperature range 11‒500 K","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619010473","","x-ray","0.71073","MoKα","","0.0124","0.0124","","","0.0246","0.0246","","","","0.99","0.99","0.99","","","","has coordinates,has Fobs","220587","2020-10-21","18:00:00",""
"2108504","9.5291","0.0001","9.5291","0.0001","7.5601","0.0001","90","","90","","120","","594.514","0.012","350","0.1","350","","","","","","","","","5","P 31 2 1","P 31 2""","152","","","","- B4 Bi0.037 Fe3 Ho0.963 O12 -","- B4 Bi0.0373 Fe3 Ho0.9627 O12 -","- B12 Bi0.1119 Fe9 Ho2.8881 O36 -","3","0.5","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Khmelenin, Dmitry N.; Frolov, Kirill V.; Lyubutina, Marianna V.; Gudim, Irina A.; Lyubutin, Igor S.","Crystal structure and structural phase transition in bismuth-containing HoFe~3~(BO~3~)~4~ in the temperature range 11‒500 K","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619010473","","x-ray","0.71073","MoKα","","0.0209","0.0209","","","0.0524","0.0524","","","","1.01","1.01","1.01","","","","has coordinates,has Fobs","220587","2020-10-21","18:00:00",""
"2108505","9.5301","0.0002","9.5301","0.0002","7.5615","0.0001","90","","90","","120","","594.749","0.019","360","0.1","360","","","","","","","","","5","P 31 2 1","P 31 2""","152","","","","- B4 Bi0.037 Fe3 Ho0.963 O12 -","- B4 Bi0.0373 Fe3 Ho0.9627 O12 -","- B12 Bi0.1119 Fe9 Ho2.8881 O36 -","3","0.5","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Khmelenin, Dmitry N.; Frolov, Kirill V.; Lyubutina, Marianna V.; Gudim, Irina A.; Lyubutin, Igor S.","Crystal structure and structural phase transition in bismuth-containing HoFe~3~(BO~3~)~4~ in the temperature range 11‒500 K","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619010473","","x-ray","0.71073","MoKα","","0.0138","0.0138","","","0.03","0.03","","","","1.04","1.04","1.04","","","","has coordinates,has Fobs","220587","2020-10-21","18:00:00",""
"2108506","9.5351","0.0001","9.5351","0.0001","7.5633","0.0001","90","","90","","120","","595.515","0.012","364.8","0.6","365","","","","","","","","","5","R 3 2 :H","R 3 2""","155","","","","- B4 Bi0.037 Fe3 Ho0.963 O12 -","- B4 Bi0.0373 Fe3 Ho0.9627 O12 -","- B12 Bi0.1119 Fe9 Ho2.8881 O36 -","3","0.166667","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Khmelenin, Dmitry N.; Frolov, Kirill V.; Lyubutina, Marianna V.; Gudim, Irina A.; Lyubutin, Igor S.","Crystal structure and structural phase transition in bismuth-containing HoFe~3~(BO~3~)~4~ in the temperature range 11‒500 K","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619010473","","x-ray","0.71073","MoKα","","0.02","0.02","","","0.0499","0.0499","","","","1.03","1.03","1.03","","","","has coordinates,has Fobs","220587","2020-10-21","18:00:00",""
"2108507","9.5349","0.0002","9.5349","0.0002","7.5641","0.0001","90","","90","","120","","595.553","0.019","370","0.1","370","","","","","","","","","5","R 3 2 :H","R 3 2""","155","","","","- B4 Bi0.037 Fe3 Ho0.963 O12 -","- B4 Bi0.0373 Fe3 Ho0.9627 O12 -","- B12 Bi0.1119 Fe9 Ho2.8881 O36 -","3","0.166667","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Khmelenin, Dmitry N.; Frolov, Kirill V.; Lyubutina, Marianna V.; Gudim, Irina A.; Lyubutin, Igor S.","Crystal structure and structural phase transition in bismuth-containing HoFe~3~(BO~3~)~4~ in the temperature range 11‒500 K","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619010473","","x-ray","0.71073","MoKα","","0.0155","0.0155","","","0.039","0.039","","","","0.99","0.99","0.99","","","","has coordinates,has Fobs","220587","2020-10-21","18:00:00",""
"2108508","9.5359","0.0002","9.5359","0.0002","7.5659","0.0002","90","","90","","120","","595.82","0.02","379.99","0.1","380","","","","","","","","","5","R 3 2 :H","R 3 2""","155","","","","- B4 Bi0.037 Fe3 Ho0.963 O12 -","- B4 Bi0.0373 Fe3 Ho0.9627 O12 -","- B12 Bi0.1119 Fe9 Ho2.8881 O36 -","3","0.166667","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Khmelenin, Dmitry N.; Frolov, Kirill V.; Lyubutina, Marianna V.; Gudim, Irina A.; Lyubutin, Igor S.","Crystal structure and structural phase transition in bismuth-containing HoFe~3~(BO~3~)~4~ in the temperature range 11‒500 K","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619010473","","x-ray","0.71073","MoKα","","0.0208","0.0208","","","0.055","0.055","","","","1","1","1","","","","has coordinates,has Fobs","220587","2020-10-21","18:00:00",""
"2108509","9.5364","0.0002","9.5364","0.0002","7.5677","0.0002","90","","90","","120","","596.02","0.02","389.99","0.1","390","","","","","","","","","5","R 3 2 :H","R 3 2""","155","","","","- B4 Bi0.037 Fe3 Ho0.963 O12 -","- B4 Bi0.0373 Fe3 Ho0.9627 O12 -","- B12 Bi0.1119 Fe9 Ho2.8881 O36 -","3","0.166667","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Khmelenin, Dmitry N.; Frolov, Kirill V.; Lyubutina, Marianna V.; Gudim, Irina A.; Lyubutin, Igor S.","Crystal structure and structural phase transition in bismuth-containing HoFe~3~(BO~3~)~4~ in the temperature range 11‒500 K","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619010473","","x-ray","0.71073","MoKα","","0.0211","0.0211","","","0.0578","0.0578","","","","1.03","1.03","1.03","","","","has coordinates,has Fobs","220587","2020-10-21","18:00:00",""
"2108510","9.5394","0.0002","9.5394","0.0002","7.5693","0.0001","90","","90","","120","","596.525","0.019","500","0.1","500","","","","","","","","","5","R 3 2 :H","R 3 2""","155","","","","- B4 Bi0.037 Fe3 Ho0.963 O12 -","- B4 Bi0.0373 Fe3 Ho0.9627 O12 -","- B12 Bi0.1119 Fe9 Ho2.8881 O36 -","3","0.166667","","Smirnova, Ekaterina S.; Alekseeva, Olga A.; Dudka, Alexander P.; Khmelenin, Dmitry N.; Frolov, Kirill V.; Lyubutina, Marianna V.; Gudim, Irina A.; Lyubutin, Igor S.","Crystal structure and structural phase transition in bismuth-containing HoFe~3~(BO~3~)~4~ in the temperature range 11‒500 K","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619010473","","x-ray","0.71073","MoKα","","0.0231","0.0231","","","0.0637","0.0637","","","","0.99","0.99","0.99","","","","has coordinates,has Fobs","220587","2020-10-21","18:00:00",""
"2108511","6.8785","0.0001","8.6396","0.0001","12.8573","0.0002","90","","94.351","0.001","90","","761.875","0.018","90","2","90","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Metronidazole","","- C6 H9 N3 O3 -","- C6 H9 N3 O3 -","- C24 H36 N12 O12 -","4","1","","Kalaiarasi, Chinnasamy; Christy, George; Gonnade, Rajesh G.; Hathwar, Venkatesha R.; Kumaradhas, Poomani","Experimental and theoretical charge density, intermolecular interactions and electrostatic properties of metronidazole","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619011272","","x-ray","0.71073","MoKα","","0.0371","0.0319","","","0.0927","0.0963","","","","","","1.045","","","","has coordinates,has Fobs","220588","2020-10-21","18:00:00",""
"2108512","7.2015","0.0001","12.2326","0.0001","21.3487","0.0003","90","","90","","90","","1880.67","0.04","297.56","0.16","297.56","0.16","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C21 H23 N O4 -","- C21 H23 N O4 -","- C84 H92 N4 O16 -","4","1","","Lee, Min-Jeong; Aitipamula, Srinivasulu; Choi, Guang J.; Chow, Pui Shan","Agomelatine‒hydroquinone (1:1) cocrystal: novel polymorphs and their thermodynamic relationship","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619011739","","x-ray","1.54184","CuKα","","0.0472","0.046","","","0.1212","0.1234","","","","","","1.049","","","","has coordinates,has Fobs","223447","2020-10-21","18:00:00",""
"2108513","7.333","0.0001","29.3095","0.0004","8.8046","0.0001","90","","94.748","0.001","90","","1885.85","0.04","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","Polymorph of Agometaline-hydroquinone (1:1) cocrystal","","- C21 H23 N O4 -","- C21 H23 N O4 -","- C84 H92 N4 O16 -","4","2","","Lee, Min-Jeong; Aitipamula, Srinivasulu; Choi, Guang J.; Chow, Pui Shan","Agomelatine‒hydroquinone (1:1) cocrystal: novel polymorphs and their thermodynamic relationship","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619011739","","x-ray","1.54184","CuKα","","0.0519","0.0485","","","0.1281","0.1331","","","","","","1.056","","","","has coordinates,has Fobs","223447","2020-10-21","18:00:00",""
"2108514","21.3047","0.0016","3.7345","0.0002","35.1825","0.0019","90","","93.364","0.006","90","","2794.4","0.3","100","0.1","100","0.1","","","","","","","","3","I 1 2/a 1","-I 2ya","15","","","","- C18 H12 N6 -","- C18 H12 N6 -","- C144 H96 N48 -","8","1","","Yuan, Liangqian; Xing, Mengyao; Pan, Fangfang","Polymorphs of 2,4,6-tris(4-pyridyl)-1,3,5-triazine and their mechanical properties","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619012514","","x-ray","0.71073","MoKα","","0.0989","0.0605","","","0.1433","0.1613","","","","","","1.036","","","","has coordinates,has Fobs","280060","2022-12-29","10:53:48",""
"2108515","8.5689","0.0003","6.4113","0.0002","8.8248","0.0004","90","","110.2","0.004","90","","455","0.03","295","1","295","1","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","","","- C7 H9 Br N2 O2 -","- C7 H9 Br N2 O2 -","- C14 H18 Br2 N4 O4 -","2","0.5","AW5028","Medviediev, Volodymyr; Daszkiewicz, Marek","Structural, theoretic and spectroscopic analysis of 2-methyl-5-nitroaniline salts with various inorganic acids","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619012472","","x-ray","0.71073","MoKα","","0.0277","0.0243","","","0.0569","0.0584","","","","","","1.062","","","","has coordinates,has Fobs","225414","2020-10-21","18:00:00",""
"2108516","6.5954","0.0002","8.7764","0.0002","8.8564","0.0003","72.14","0.002","84.002","0.002","81.83","0.002","481.98","0.03","295","1","295","1","","","","","","","","5","P -1","-P 1","2","","","","- C7 H9 I N2 O2 -","- C7 H9 I N2 O2 -","- C14 H18 I2 N4 O4 -","2","1","","Medviediev, Volodymyr; Daszkiewicz, Marek","Structural, theoretic and spectroscopic analysis of 2-methyl-5-nitroaniline salts with various inorganic acids","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619012472","","x-ray","0.71073","MoKα","","0.0253","0.0221","","","0.0483","0.0495","","","","","","1.079","","","","has coordinates,has Fobs","225414","2020-10-21","18:00:00",""
"2108517","8.1234","0.0003","6.6252","0.0002","8.5799","0.0003","90","","98.712","0.003","90","","456.44","0.03","295","1","295","1","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- C7 H9 N3 O5 -","- C7 H9 N3 O5 -","- C14 H18 N6 O10 -","2","0.5","","Medviediev, Volodymyr; Daszkiewicz, Marek","Structural, theoretic and spectroscopic analysis of 2-methyl-5-nitroaniline salts with various inorganic acids","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619012472","","x-ray","0.71073","MoKα","","0.0502","0.041","","","0.1105","0.1186","","","","","","1.09","","","","has coordinates,has Fobs","225414","2020-10-21","18:00:00",""
"2108518","7.9756","0.0001","7.9803","0.0001","28.2986","0.0003","84.468","0.001","84.229","0.001","89.897","0.001","1783.61","0.04","295","1","295","1","","","","","","","","5","P -1","-P 1","2","","","","- C7 H9 Cl N2 O2 -","- C7 H9 Cl N2 O2 -","- C56 H72 Cl8 N16 O16 -","8","4","","Medviediev, Volodymyr; Daszkiewicz, Marek","Structural, theoretic and spectroscopic analysis of 2-methyl-5-nitroaniline salts with various inorganic acids","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619012472","","x-ray","0.71073","MoKα","","0.0581","0.052","","","0.1346","0.1383","","","","","","1.13","","","","has coordinates,has Fobs","225414","2020-10-21","18:00:00",""
"2108519","12.8927","0.0002","4.97471","0.0001","31.5518","0.0007","90","","90","","90","","2023.65","0.07","295","1","295","1","","","","","","","","5","P n a 21","P 2c -2n","33","","","","- C7 H10 N2 O6 S -","- C7 H10 N2 O6 S -","- C56 H80 N16 O48 S8 -","8","2","","Medviediev, Volodymyr; Daszkiewicz, Marek","Structural, theoretic and spectroscopic analysis of 2-methyl-5-nitroaniline salts with various inorganic acids","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619012472","","x-ray","0.71073","MoKα","","0.0535","0.0443","","","0.1138","0.1204","","","","","","1.059","","","","has coordinates,has Fobs","225414","2020-10-21","18:00:00",""
"2108520","11.2876","0.0003","13.9536","0.0003","17.5279","0.0005","90","","96.808","0.003","90","","2741.23","0.12","295","0.1","295","0.1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C7 H10 I3 N2 O2.5 -","- C7 H10 I3 N2 O2.5 -","- C56 H80 I24 N16 O20 -","8","2","","Medviediev, Volodymyr; Daszkiewicz, Marek","Structural, theoretic and spectroscopic analysis of 2-methyl-5-nitroaniline salts with various inorganic acids","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619012472","","x-ray","0.71073","MoKα","","0.0684","0.0377","","","0.0602","0.0695","","","","","","1.043","","","","has coordinates,has Fobs","279947","2022-12-20","10:58:44",""
"2108521","8.1905","0.0012","8.1905","0.0012","7.099","0.0014","90","","90","","120","","412.43","0.12","100","2","100","2","","","","","","","","5","P 3","P 3","143","hodgesmithite","","","- Cu6 H16 O21 S2 Zn -","- Cu6.76 H10 O21 S2 -","- Cu6.76 H10 O21 S2 -","1","0.333333","","Elliott, Peter","Hodgesmithite, (Cu,Zn)~6~Zn(SO~4~)~2~(OH)~10~·3H~2~O, a new copper zinc sulfate mineral with a unique, decorated, interrupted-sheet structure","Acta Crystallographica Section B","2019","75","6","","","10.1107/S205252061901343X","","","0.71073","MoKα","","0.0275","0.0272","","","0.0792","0.0797","","","","","","0.759","","","","has coordinates,has Fobs","227861","2020-10-21","18:00:00",""
"2108522","16.638","0.0004","12.0355","0.0003","15.4979","0.0004","90","","107.668","0.001","90","","2957.02","0.13","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C24 H40 Cl N5 O7 S -","- C24 H40 Cl N5 O7 S -","- C96 H160 Cl4 N20 O28 S4 -","4","1","LO5057","Zhang, Guoshun; Wang, Na; Shang, Xiaoqing; Zhang, Lifeng; Wang, Ruili; Zhang, Shuqiu","Solvates of acotiamide hydrochloride: characterization and phase transformation","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013428","","","1.54178","CuKα","","0.0628","0.0519","","","0.1463","0.1564","","","","","","1.031","","","","has coordinates,has Fobs","227862","2020-10-21","18:00:00",""
"2108523","8.0881","0.0004","11.276","0.0007","16.2993","0.0011","98.21","0.005","95.377","0.005","101.106","0.005","1432.44","0.15","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C23 H37 Cl N4 O6 S2 -","- C23 H37 Cl N4 O6 S2 -","- C46 H74 Cl2 N8 O12 S4 -","2","1","","Zhang, Guoshun; Wang, Na; Shang, Xiaoqing; Zhang, Lifeng; Wang, Ruili; Zhang, Shuqiu","Solvates of acotiamide hydrochloride: characterization and phase transformation","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013428","","","1.54184","CuKα","","0.0713","0.0546","","","0.1456","0.1626","","","","","","1.032","","","","has coordinates,has disorder,has Fobs","227862","2020-10-21","18:00:00",""
"2108524","10.4385","0.0011","10.7052","0.0011","14.2725","0.0014","90.444","0.002","95.087","0.003","113.92","0.002","1450.5","0.3","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C23 H37 Cl N4 O6 S2 -","- C23 H37 Cl N4 O6 S2 -","- C46 H74 Cl2 N8 O12 S4 -","2","1","","Zhang, Guoshun; Wang, Na; Shang, Xiaoqing; Zhang, Lifeng; Wang, Ruili; Zhang, Shuqiu","Solvates of acotiamide hydrochloride: characterization and phase transformation","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013428","","","0.71073","MoKα","","0.0834","0.0558","","","0.1481","0.1656","","","","","","1.035","","","","has coordinates,has disorder,has Fobs","227862","2020-10-21","18:00:00",""
"2108525","16.508","0.001","11.873","0.001","15.442","0.001","90","","103.917","0.001","90","","2937.8","0.4","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C23 H39 Cl N4 O7 S2 -","- C23 H39 Cl N4 O7 S2 -","- C92 H156 Cl4 N16 O28 S8 -","4","1","","Zhang, Guoshun; Wang, Na; Shang, Xiaoqing; Zhang, Lifeng; Wang, Ruili; Zhang, Shuqiu","Solvates of acotiamide hydrochloride: characterization and phase transformation","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013428","","","0.71073","MoKα","","0.0839","0.0472","","","0.1118","0.1276","","","","","","1.02","","","","has coordinates,has Fobs","227862","2020-10-21","18:00:00",""
"2108526","11.55","0.0013","15.6355","0.0016","18.5836","0.0019","93.782","0.004","99.353","0.004","105.965","0.004","3161.9","0.6","301","2","301","2","","","","","","","","6","P -1","-P 1","2","","","","- C50 H82 Cl2 N8 O14 S4 -","- C50 H82 Cl2 N8 O14 S4 -","- C100 H164 Cl4 N16 O28 S8 -","2","1","","Zhang, Guoshun; Wang, Na; Shang, Xiaoqing; Zhang, Lifeng; Wang, Ruili; Zhang, Shuqiu","Solvates of acotiamide hydrochloride: characterization and phase transformation","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013428","","","0.71073","MoKα","","0.1369","0.0882","","","0.2047","0.2402","","","","","","1.063","","","","has coordinates,has disorder,has Fobs","227862","2020-10-21","18:00:00",""
"2108527","10.0612","0.0005","14.6933","0.0006","14.3275","0.0009","72.2555","0.0005","71.6334","0.0005","87.9619","0.0004","1910.25","0.17","293","","293","","","","","","","","","5","P -1","-P 1","2","","","","- C40 H36 N2 S5 Si2 -","- C40 H28 N2 S5 Si2 -","- C80 H56 N4 S10 Si4 -","2","1","","Postnikov, Valery A.; Sorokina, Nataliya I.; Kulishov, Artem A.; Lyasnikova, Maria S.; Grebenev, Vadim V.; Voloshin, Alexey E.; Borshchev, Oleg V.; Skorotetcky, Maxim S.; Surin, Nikolay M.; Svidchenko, Evgeniya A.; Ponomarenko, Sergei A.","Highly luminescent crystals of a novel linear π-conjugated thiophene‒phenylene co-oligomer with a benzothiadiazole fragment","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619012484","","x-ray","0.71073","MoKα","","0.3198","0.05","","","0.0454","0.0806","","","","1.63","1.63","1.26","","","","has coordinates,has Fobs","227863","2020-10-21","18:00:00",""
"2108528","9.805","0.001","14.4191","0.0007","14.4368","0.0009","72.3867","0.0005","72.9136","0.0005","87.8897","0.0004","1856.5","0.2","85.02","0.1","85.02","0.1","","","","","","","","5","P -1","-P 1","2","","","","- C40 H36 N2 S5 Si2 -","- C40 H36 N2 S5 Si2 -","- C80 H72 N4 S10 Si4 -","2","1","","Postnikov, Valery A.; Sorokina, Nataliya I.; Kulishov, Artem A.; Lyasnikova, Maria S.; Grebenev, Vadim V.; Voloshin, Alexey E.; Borshchev, Oleg V.; Skorotetcky, Maxim S.; Surin, Nikolay M.; Svidchenko, Evgeniya A.; Ponomarenko, Sergei A.","Highly luminescent crystals of a novel linear π-conjugated thiophene‒phenylene co-oligomer with a benzothiadiazole fragment","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619012484","","x-ray","0.71073","MoKα","","0.1658","0.0587","","","0.048","0.064","","","","1.49","1.49","1.24","","","","has coordinates,has Fobs","227863","2020-10-21","18:00:00",""
"2108529","11.1292","0.0009","18.8549","0.0014","19.3898","0.0014","90","","99.51","0.002","90","","4012.8","0.5","296","2","296","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C39 H31.4 Cu2 N5 O12.7 S2 -","- C39 H31.4 Cu2 N5 O12.7 S2 -","- C156 H125.6 Cu8 N20 O50.8 S8 -","4","1","UM5032","Zhang, Shunlin; Gao, Sheng; Wang, Xin; He, Xin; Zhao, Jing; Zhu, Dunru","Two topologically different 3D Cu^II^ metal‒organic frameworks assembled from the same ligands: control of reaction conditions","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013209","","","0.71073","MoKα","","0.0485","0.0383","","","0.0966","0.102","","","","","","1.031","","","","has coordinates,has disorder,has Fobs","227864","2020-10-21","18:00:00",""
"2108530","11.123","0.007","23.956","0.015","16.026","0.01","90","","107.374","0.009","90","","4075","4","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C38 H37 Cu2 N5 O14 S2 -","- C38 H37 Cu2 N5 O14 S2 -","- C152 H148 Cu8 N20 O56 S8 -","4","1","","Zhang, Shunlin; Gao, Sheng; Wang, Xin; He, Xin; Zhao, Jing; Zhu, Dunru","Two topologically different 3D Cu^II^ metal‒organic frameworks assembled from the same ligands: control of reaction conditions","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013209","","","0.71073","MoKα","","0.1137","0.0612","","","0.1435","0.1663","","","","","","1.031","","","","has coordinates,has disorder,has Fobs","227864","2020-10-21","18:00:00",""
"2108539","10.3279","0.0002","10.434","0.0002","14.3794","0.0002","93.4888","0.0012","107.321","0.0014","109.663","0.0014","1370.49","0.05","293","","295","3","","","","","","","","6","P -1","-P 1","2","","","","- Al9.12 Ca5.98 Fe30.7 Mg5.34 O72 Si0.86 -","- Al9.107 Ca5.986 Fe30.693 Mg5.332 O72 Si0.86 -","- Al9.107 Ca5.986 Fe30.693 Mg5.332 O72 Si0.86 -","1","0.5","","Kahlenberg, Volker; Krüger, Hannes; Goettgens, Valerie Sue","Structural elucidation of triclinic and monoclinic SFCA-III ‒ killing two birds with one stone","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619014380","","x-ray","0.72931","","","0.0441","0.037","","","0.0543","0.0564","","","","1.82","1.82","1.58","","","","has coordinates,has Fobs","231194","2020-10-21","18:00:00",""
"2108540","10.3277","0.0002","27.0134","0.0004","10.4344","0.0002","90","","109.668","0.002","90","","2741.22","0.09","293","","295","3","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- Al18.241 Ca11.96 Fe61.4 Mg10.68 O144 Si1.72 -","- Al18.24 Ca11.96 Fe61.388 Mg10.676 O144 Si1.72 -","- Al18.24 Ca11.96 Fe61.388 Mg10.676 O144 Si1.72 -","1","0.25","","Kahlenberg, Volker; Krüger, Hannes; Goettgens, Valerie Sue","Structural elucidation of triclinic and monoclinic SFCA-III ‒ killing two birds with one stone","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619014380","","x-ray","0.72931","","","0.0441","0.037","","","0.0543","0.0564","","","","1.82","1.82","1.58","","","","has coordinates","231194","2020-10-21","18:00:00",""
"2108541","6.7036","0.0004","7.426","0.0004","10.1296","0.0007","90","","107.469","0.006","90","","481","0.05","100","1","100","1","","","","","","","","6","P 1 n 1","P -2yac","7","","","","- F7 H12 N5 O Ru Si -","- F7 H12 N5 O Ru Si -","- F14 H24 N10 O2 Ru2 Si2 -","2","1","","Mikhailov, Artem; Vuković, Vedran; Kijatkin, Christian; Wenger, Emmanuel; Imlau, Mirco; Woike, Theo; Kostin, Gennadiy; Schaniel, Dominik","Combining photoinduced linkage isomerism and nonlinear optical properties in ruthenium nitrosyl complexes","Acta Crystallographica Section B","2019","75","6","","","10.1107/S205252061901357X","","x-ray","0.71073","MoKα","","0.0237","0.022","","","0.0472","0.0488","","","","","","1.0232","","","","has coordinates,has Fobs","231195","2020-10-21","18:00:00",""
"2108542","9.331","0.0001","9.331","0.0001","9.331","0.0001","90","","90","","90","","812.427","0.015","296","2","296","2","","","","","","","","5","F m -3 m","-F 4 2 3","225","ammonium tantalum oxide fluoride","","","- F6 H12 N3 O Ta -","- F6.9984 H11.9976 N3 Ta -","- F27.9936 H47.9904 N12 Ta4 -","4","0.0208333","","Udovenko, Anatoly A.; Laptash, Natalia M.","Ammonium tantalum oxide fluorides: new features of dynamic disorder","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013994","","","0.71073","MoKα","","0.0059","0.0059","","","0.0139","0.0139","","","","","","1.167","","","","has coordinates,has Fobs","231196","2020-10-21","18:00:00",""
"2108543","8.5414","0.0001","8.5414","0.0001","41.4381","0.0004","90","","90","","120","","2618.11","0.05","296","2","296","2","","","","","","","","5","R -3 m :H","-R 3 2""","166","ammonium tantalum oxide fluoride","","","- F7.66 H12 N3 O0.17 Ta -","- F15.676 H3 N6 Ta1.998 -","- F94.0557 H18 N36 Ta11.988 -","6","0.166667","","Udovenko, Anatoly A.; Laptash, Natalia M.","Ammonium tantalum oxide fluorides: new features of dynamic disorder","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013994","","","0.71073","MoKα","","0.0365","0.0345","","","0.1004","0.1014","","","","","","1.188","","","","has coordinates,has Fobs","231196","2020-10-21","18:00:00",""
"2108544","11.5018","0.0001","8.5736","0.0001","33.4597","0.0004","90","","90","","90","","3299.52","0.06","296","2","296","2","","","","","","","","5","P n m a","-P 2ac 2n","62","ammonium tantalum oxide fluoride","","","- F7.5 H11 N2.75 O0.125 Ta -","- F30.5146 N11 Ta4.001 -","- F122.058 N44 Ta16.004 -","4","0.5","","Udovenko, Anatoly A.; Laptash, Natalia M.","Ammonium tantalum oxide fluorides: new features of dynamic disorder","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013994","","","0.71073","MoKα","","0.0402","0.0331","","","0.0857","0.0901","","","","","","1.097","","","","has coordinates,has Fobs","231196","2020-10-21","18:00:00",""
"2108545","35.0618","0.0009","8.5377","0.0002","22.7987","0.0005","90","","108.991","0.001","90","","6453.3","0.3","123","2","123","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","ammonium tantalum oxide fluoride","","","- F7.5 H11 N2.75 O0.125 Ta -","- F61.0204 N22 Ta8 -","- F244.082 N88 Ta32 -","4","1","","Udovenko, Anatoly A.; Laptash, Natalia M.","Ammonium tantalum oxide fluorides: new features of dynamic disorder","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013994","","","0.71073","MoKα","","0.0425","0.037","","","0.0831","0.0856","","","","","","1.038","","","","has coordinates,has Fobs","231196","2020-10-21","18:00:00",""
"2108546","5.8613","0.0002","5.8613","0.0002","10.5817","0.0003","90","","90","","90","","363.53","0.02","120","2","120","2","","","","","","","","4","P 4/n m m :2","-P 4a 2a","129","ammonium heptafluorotantalate","ammonium heptafluorotantalate","","- F7 H8 N2 Ta -","- F7 H5 N2 Ta -","- F14 H10 N4 Ta2 -","2","0.125","","Udovenko, Anatoly A.; Slobodyuk, Arseny B.; Emelina, Tatiana B.; Laptash, Natalia M.","Fluxional seven-coordinated fluorido- and oxofluoridotantalates","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013465","","","0.71073","MoKα","","0.0122","0.0122","","","0.0307","0.0307","","","","","","1.046","","","","has coordinates,has Fobs","231197","2020-10-21","18:00:00",""
"2108547","8.2419","0.0005","8.2749","0.0005","10.5694","0.0007","90","","90","","90","","720.84","0.08","123","2","123","2","","","","","","","","3","C m m a","-C 2a 2","67","rubidium heptafluorotantalate","rubidium heptafluorotantalate","","- F7 Rb2 Ta -","- F7 Rb2 Ta -","- F28 Rb8 Ta4 -","4","0.25","","Udovenko, Anatoly A.; Slobodyuk, Arseny B.; Emelina, Tatiana B.; Laptash, Natalia M.","Fluxional seven-coordinated fluorido- and oxofluoridotantalates","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013465","","","0.71073","MoKα","","0.0237","0.0222","","","0.059","0.0597","","","","","","1.147","","","","has coordinates,has Fobs","231197","2020-10-21","18:00:00",""
"2108548","5.9118","0.0003","5.9118","0.0003","10.6173","0.001","90","","90","","90","","371.07","0.04","297","2","297","2","","","","","","","","3","P 4/n m m :2","-P 4a 2a","129","rubidium heptafluorotantalate","rubidium heptafluorotantalate","","- F7 Rb2 Ta -","- F7 Rb2 Ta -","- F14 Rb4 Ta2 -","2","0.125","","Udovenko, Anatoly A.; Slobodyuk, Arseny B.; Emelina, Tatiana B.; Laptash, Natalia M.","Fluxional seven-coordinated fluorido- and oxofluoridotantalates","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013465","","","0.71073","MoKα","","0.0294","0.0227","","","0.0529","0.0576","","","","","","1.177","","","","has coordinates,has Fobs","231197","2020-10-21","18:00:00",""
"2108549","9.1842","0.0002","9.1842","0.0002","9.1842","0.0002","90","","90","","90","","774.68","0.03","293","2","293","2","","","","","","","","4","F m -3 m","-F 4 2 3","225","rubidium tantalum oxide fluoride","","","- F6 O Rb3 Ta -","- F6.9984 Rb2.947 Ta1.002 -","- F27.9936 Rb11.788 Ta4.008 -","4","0.0208333","","Udovenko, Anatoly A.; Slobodyuk, Arseny B.; Emelina, Tatiana B.; Laptash, Natalia M.","Fluxional seven-coordinated fluorido- and oxofluoridotantalates","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013465","","","0.71073","MoKα","","0.0096","0.0096","","","0.0204","0.0204","","","","","","1.058","","","","has coordinates,has Fobs","231197","2020-10-21","18:00:00",""
"2108550","12.1601","0.0003","17.2511","0.0003","6.7758","0.0002","90","","100.715","0.002","90","","1396.61","0.06","244.9","0.2","244.9","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C5 H15 Fe N2 O12 S2 -","- C5 H15 Fe N2 O12 S2 -","- C20 H60 Fe4 N8 O48 S8 -","4","0.5","","Bednarchuk, Tamara J.; Hornfeck, Wolfgang; Kinzhybalo, Vasyl; Zhou, Zhengyang; Dušek, Michal; Pietraszko, Adam","The structures and phase transitions in 4-aminopyridinium tetraaquabis(sulfato)iron(III), (C~5~H~7~N~2~)[Fe^III^(H~2~O)~4~(SO~4~)~2~]","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013155","","x-ray","0.71073","MoKα","","0.0604","0.0328","","","0.079","0.0887","","","","1.68","1.68","1.34","","","","has coordinates,has Fobs","231198","2020-10-21","18:00:00",""
"2108551","12.175","0.011","17.217","0.005","6.769","0.002","90","","100.87","0.04","90","","1393.4","1.4","194.9","0.2","194.9","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C5 H15 Fe N2 O12 S2 -","- C5 H15 Fe N2 O12 S2 -","- C20 H60 Fe4 N8 O48 S8 -","4","0.5","","Bednarchuk, Tamara J.; Hornfeck, Wolfgang; Kinzhybalo, Vasyl; Zhou, Zhengyang; Dušek, Michal; Pietraszko, Adam","The structures and phase transitions in 4-aminopyridinium tetraaquabis(sulfato)iron(III), (C~5~H~7~N~2~)[Fe^III^(H~2~O)~4~(SO~4~)~2~]","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013155","","x-ray","0.71073","MoKα","","0.0475","0.0307","","","0.07","0.0747","","","","2.28","2.28","2.01","","","","has coordinates,has Fobs","231198","2020-10-21","18:00:00",""
"2108552","10.516","0.004","11.873","0.004","13.099","0.004","65.34","0.03","77.51","0.03","68.73","0.03","1381","0.9","80","2","80","2","","","","","","","","6","P -1","-P 1","2","","","","- C5 H15 Fe N2 O12 S2 -","- C5 H15 Fe N2 O12 S2 -","- C20 H60 Fe4 N8 O48 S8 -","4","2","","Bednarchuk, Tamara J.; Hornfeck, Wolfgang; Kinzhybalo, Vasyl; Zhou, Zhengyang; Dušek, Michal; Pietraszko, Adam","The structures and phase transitions in 4-aminopyridinium tetraaquabis(sulfato)iron(III), (C~5~H~7~N~2~)[Fe^III^(H~2~O)~4~(SO~4~)~2~]","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013155","","","0.71073","MoKα","","0.0371","0.0268","","","0.0746","0.0772","","","","","","0.984","","","","has coordinates,has Fobs","231198","2020-10-21","18:00:00",""
"2108553","13.4002","0.0003","7.4869","0.0002","14.5329","0.0003","90","","90.059","0.002","90","","1458.03","0.06","293","2","293","2","","","","","","","","5","I 1 2/a 1","-I 2ya","15","Caesium borophosphate hydroxide","Caesium Borodiphosphate Dihydroxide","","- B Cs H2 O8 P2 -","- B Cs H2 O8 P2 -","- B8 Cs8 H16 O64 P16 -","8","1","JE5022","Shvanskaya, Larisa; Yakubovich, Olga; Krikunova, Polina; Ovchenkov, Evgeny; Vasiliev, Alexander","Chain caesium borophosphates with B:P ratio 1:2: synthesis, structure relationships and low-temperature thermodynamic properties","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013763","","","0.71073","MoKα","","0.0434","0.0344","","","0.0653","0.0684","","","","","","1.133","","","","has coordinates,has Fobs","232449","2020-10-21","18:00:00",""
"2108554","9.6292","0.0003","9.6292","0.0003","15.8051","0.0005","90","","90","","120","","1269.14","0.07","293","2","293","2","","","","","","","","6","P 61 2 2","P 61 2 (0 0 5)","178","Caesium manganese borophosphate hydrate","Caesium Diaquamanganese (II,III) Borodiphosphate Hydrate","","- B Cs0.51 H4.9 Mn1.17 O10.45 P2 -","- B Cs0.516 H4 Mn1.166 O10.45 P2 -","- B6 Cs3.096 H24 Mn6.996 O62.7 P12 -","6","0.5","","Shvanskaya, Larisa; Yakubovich, Olga; Krikunova, Polina; Ovchenkov, Evgeny; Vasiliev, Alexander","Chain caesium borophosphates with B:P ratio 1:2: synthesis, structure relationships and low-temperature thermodynamic properties","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013763","","","0.71073","MoKα","","0.0699","0.0614","","","0.096","0.0987","","","","","","1.264","","","","has coordinates,has Fobs","232449","2020-10-21","18:00:00",""
"2108555","9.1494","0.0003","8.6991","0.0002","9.6413","0.0003","90","","100.141","0.002","90","","755.38","0.04","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","Caesium manganese borophosphate hydroxide","Caesium manganese (III) Borodiphosphate Hydroxide","","- B Cs H Mn O9 P2 -","- B Cs H Mn O9 P2 -","- B4 Cs4 H4 Mn4 O36 P8 -","4","1","","Shvanskaya, Larisa; Yakubovich, Olga; Krikunova, Polina; Ovchenkov, Evgeny; Vasiliev, Alexander","Chain caesium borophosphates with B:P ratio 1:2: synthesis, structure relationships and low-temperature thermodynamic properties","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013763","","","0.71073","MoKα","","0.0353","0.0294","","","0.0532","0.0551","","","","","","1.161","","","","has coordinates,has Fobs","232449","2020-10-21","18:00:00",""
"2108556","8.0448","0.0011","9.9408","0.0014","17.371","0.003","104.203","0.002","90.628","0.003","91.751","0.004","1345.9","0.4","220","","220","","","","","","","","","4","P -1","-P 1","2","","","","- C64 H60 N6 O6 -","- C64 H60 N6 O6 -","- C64 H60 N6 O6 -","1","0.5","","Peng, Bo; He, Hongyan; Li, Meiqi; Wang, Jian-Rong; Mei, Xuefeng","Comparison of the crystal structures and physicochemical properties of novel resveratrol cocrystals","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013477","","","0.71073","MoKα","","0.0963","0.0656","","","0.1931","0.2223","","","","","","1.052","","","","has coordinates,has disorder,has Fobs","232453","2020-10-21","18:00:00",""
"2108557","8.9669","0.0016","36.365","0.006","9.6042","0.0019","90","","94.898","0.006","90","","3120.3","1","230","","230","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C38 H32 N4 O3 -","- C38 H32 N4 O3 -","- C152 H128 N16 O12 -","4","1","","Peng, Bo; He, Hongyan; Li, Meiqi; Wang, Jian-Rong; Mei, Xuefeng","Comparison of the crystal structures and physicochemical properties of novel resveratrol cocrystals","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013477","","","0.71073","MoKα","","0.1427","0.0584","","","0.1367","0.1737","","","","","","1.01","","","","has coordinates,has Fobs","232453","2020-10-21","18:00:00",""
"2108558","9.718","0.003","12.072","0.004","15.426","0.005","72.697","0.004","72.681","0.005","67.465","0.006","1560.9","0.9","220","","220","","","","","","","","","4","P -1","-P 1","2","","","","- C38 H32 N4 O3 -","- C38 H32 N4 O3 -","- C76 H64 N8 O6 -","2","1","","Peng, Bo; He, Hongyan; Li, Meiqi; Wang, Jian-Rong; Mei, Xuefeng","Comparison of the crystal structures and physicochemical properties of novel resveratrol cocrystals","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013477","","","0.71073","MoKα","","0.1272","0.0758","","","0.2224","0.2831","","","","","","0.985","","","","has coordinates,has disorder,has Fobs","232453","2020-10-21","18:00:00",""
"2108559","24.4184","0.0016","6.5303","0.0004","12.7495","0.0008","90","","90.172","0.004","90","","2033","0.2","230","","230","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C26 H22 N2 O3 -","- C26 H22 N2 O3 -","- C104 H88 N8 O12 -","4","1","","Peng, Bo; He, Hongyan; Li, Meiqi; Wang, Jian-Rong; Mei, Xuefeng","Comparison of the crystal structures and physicochemical properties of novel resveratrol cocrystals","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013477","","","0.71073","MoKα","","0.0773","0.0468","","","0.1062","0.1207","","","","","","1.04","","","","has coordinates,has disorder,has Fobs","232453","2020-10-21","18:00:00",""
"2108560","12.215","0.003","15.89","0.004","17.769","0.005","114.901","0.006","92.443","0.007","111.284","0.006","2835.9","1.3","220","","220","","","","","","","","","4","P -1","-P 1","2","","","","- C67 H60 N6 O7 -","- C67 H60 N6 O7 -","- C134 H120 N12 O14 -","2","1","","Peng, Bo; He, Hongyan; Li, Meiqi; Wang, Jian-Rong; Mei, Xuefeng","Comparison of the crystal structures and physicochemical properties of novel resveratrol cocrystals","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013477","","","0.71073","MoKα","","0.1294","0.0616","","","0.1623","0.2094","","","","","","0.963","","","","has coordinates,has disorder,has Fobs","232453","2020-10-21","18:00:00",""
"2108561","11.765","0.003","11.892","0.003","12.314","0.003","95.213","0.007","111.706","0.006","114.134","0.006","1400","0.6","220","","220","","","","","","","","","4","P -1","-P 1","2","","","","- C33 H31 N3 O4 -","- C33 H31 N3 O4 -","- C66 H62 N6 O8 -","2","1","","Peng, Bo; He, Hongyan; Li, Meiqi; Wang, Jian-Rong; Mei, Xuefeng","Comparison of the crystal structures and physicochemical properties of novel resveratrol cocrystals","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013477","","","0.71073","MoKα","","0.1343","0.0636","","","0.1669","0.2188","","","","","","0.99","","","","has coordinates,has disorder,has Fobs","232453","2020-10-21","18:00:00",""
"2108562","17.606","0.006","7.969","0.003","42.568","0.014","90","","97.006","0.007","90","","5928","4","220","","220","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C34 H28 N8 O3 -","- C34 H28 N8 O3 -","- C272 H224 N64 O24 -","8","1","","Peng, Bo; He, Hongyan; Li, Meiqi; Wang, Jian-Rong; Mei, Xuefeng","Comparison of the crystal structures and physicochemical properties of novel resveratrol cocrystals","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013477","","","0.71073","MoKα","","0.1538","0.0732","","","0.1894","0.2413","","","","","","1.018","","","","has coordinates,has Fobs","232453","2020-10-21","18:00:00",""
"2108563","11.351","0.003","16.259","0.006","9.589","0.003","90","","107.41","0.03","90","","1688.6","1","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C18 H14 Cl2 N2 O -","- C18 H14 Cl2 N2 O -","- C72 H56 Cl8 N8 O4 -","4","1","XK5059","Elejalde, Nerith-Rocio; Butassi, Estefanía; Zacchino, Susana; Macías, Mario A.; Portilla, Jaime","Intermolecular interaction energies and molecular conformations in <i>N</i>-substituted 4-aryl-2-methylimidazoles with promising <i>in vitro</i> antifungal activity","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013271","","","0.71073","MoKα","","0.1764","0.0757","","","0.1851","0.2316","","","","","","1.056","","","","has coordinates,has Fobs","242979","2020-10-21","18:00:00",""
"2108564","11.984","0.003","9.537","0.002","26.808","0.007","90","","90","","90","","3063.9","1.3","298","2","298","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C18 H14 F2 N2 O -","- C18 H14 F2 N2 O -","- C144 H112 F16 N16 O8 -","8","1","","Elejalde, Nerith-Rocio; Butassi, Estefanía; Zacchino, Susana; Macías, Mario A.; Portilla, Jaime","Intermolecular interaction energies and molecular conformations in <i>N</i>-substituted 4-aryl-2-methylimidazoles with promising <i>in vitro</i> antifungal activity","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013271","","","0.71073","MoKα","","0.1282","0.0623","","","0.1498","0.183","","","","","","1.05","","","","has coordinates,has Fobs","242979","2020-10-21","18:00:00",""
"2108565","4.4932","0.0005","10.9707","0.0011","18.786","0.002","76.483","0.009","83.305","0.009","78.976","0.009","881.25","0.17","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","","","- C18 H12 Cl4 N2 O -","- C18 H12 Cl4 N2 O -","- C36 H24 Cl8 N4 O2 -","2","1","","Elejalde, Nerith-Rocio; Butassi, Estefanía; Zacchino, Susana; Macías, Mario A.; Portilla, Jaime","Intermolecular interaction energies and molecular conformations in <i>N</i>-substituted 4-aryl-2-methylimidazoles with promising <i>in vitro</i> antifungal activity","Acta Crystallographica Section B","2019","75","6","","","10.1107/S2052520619013271","","","0.71073","MoKα","","0.0728","0.0518","","","0.1256","0.1416","","","","","","1.037","","","","has coordinates,has Fobs","242979","2020-10-21","18:00:00",""
"9017337","8.7549","","5.0335","","8.2118","","90","","90","","90","","361.876","","","","","","","","","","","","rhyolitic rock, New Mexico, USA","2","C 2 2 21","C 2c 2","20","","","Tridymite","- O2 Si -","- O16 Si8 -","- O16 Si8 -","","","","Lee, S.; Xu, H.","Using powder XRD and pair distribution function to determine anisotropic atomic displacement parameters of orthorhombic tridymite and tetragonal cristobalite","Acta Crystallographica, Section B","2019","75","","","","10.1107/S2052520619000933","","","","","","","","","","","","","","","","","","","","","has coordinates","282074","2023-03-27","07:57:55",""
"9017338","4.9727","","4.9727","","6.9257","","90","","90","","90","","171.257","","","","","","","","","","","","rhyolitic rock, New Mexico, USA","2","P 41 21 2","P 4abw 2nw","92","","","Cristobalite","- O2 Si -","- O8 Si4 -","- O8 Si4 -","","","","Lee, S.; Xu, H.","Using powder XRD and pair distribution function to determine anisotropic atomic displacement parameters of orthorhombic tridymite and tetragonal cristobalite","Acta Crystallographica, Section B","2019","75","","","","10.1107/S2052520619000933","","","","","","","","","","","","","","","","","","","","","has coordinates","282074","2023-03-27","07:57:55",""