# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-28T07:26:44+01:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Acta crystallographica Section B, Structural science, crystal engineering and materials') AND volume = 80 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
"2023151","35.421","0.003","9.928","0.0005","7.1277","0.0003","90","","95.396","0.005","90","","2495.4","0.3","295","2","295","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C11 H8 N3 O5 Zn -","- C11 H8 N3 O5 Zn -","- C88 H64 N24 O40 Zn8 -","8","1","","Farahmand Kateshali, Arash; Soleimannejad, Janet; Janczak, Jan","Ultrasound-assisted synthesis of a Eu3±functionalized ZnII coordination polymer as a fluorescent dual detection probe for highly sensitive recognition of HgII and L-Cys","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2024","80","3","208","218","10.1107/S2052520624003019","","","0.71073","MoKα","","0.0705","0.064","","","0.1602","0.1638","","","","","","1.042","","","","has coordinates","292197","2024-06-05","02:08:31",""
"2023223","8.8398","0.0006","9.9196","0.0008","12.8239","0.001","97.633","0.006","93.948","0.006","107.385","0.007","1056.59","0.15","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C36 H38.6 Cl2 Cu N8 O11.3 -","- C36 H36 Cl2 Cu N8 O11.3 -","- C36 H36 Cl2 Cu N8 O11.3 -","1","0.5","AW5090","Loukopoulos, Edward; Papatriantafyllopoulou, Constantina; Moushi, Eleni; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Perlepes, Spyros P.; Nastopoulos, Vassilios","Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 4","347","359","10.1107/S2052520624005948","","","0.71073","MoKα","","0.0619","0.0565","","","0.1615","0.1672","","","","","","1.11","","","","has coordinates,has Fobs","294673","2024-09-07","05:28:44",""
"2023224","9.3557","0.0007","9.838","0.001","13.0238","0.001","75.71","0.008","89.649","0.006","69.657","0.008","1084.99","0.18","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C38 H40 Cl2 Cu N8 O10 -","- C38 H40 Cl2 Cu N8 O10 -","- C38 H40 Cl2 Cu N8 O10 -","1","0.5","","Loukopoulos, Edward; Papatriantafyllopoulou, Constantina; Moushi, Eleni; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Perlepes, Spyros P.; Nastopoulos, Vassilios","Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 4","347","359","10.1107/S2052520624005948","","","0.71073","MoKα","","0.0688","0.0651","","","0.1685","0.1722","","","","","","1.05","","","","has coordinates,has disorder,has Fobs","294673","2024-09-07","05:28:44",""
"2023225","9.3377","0.0003","9.7888","0.0004","12.987","0.0006","103.114","0.005","90.344","0.005","109.408","0.004","1086.13","0.09","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C40 H44 Cl2 Cu N8 O10 -","- C40 H44 Cl2 Cu N8 O10 -","- C40 H44 Cl2 Cu N8 O10 -","1","0.5","","Loukopoulos, Edward; Papatriantafyllopoulou, Constantina; Moushi, Eleni; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Perlepes, Spyros P.; Nastopoulos, Vassilios","Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 4","347","359","10.1107/S2052520624005948","","","0.71073","MoKα","","0.0725","0.0661","","","0.1697","0.1758","","","","","","1.074","","","","has coordinates,has disorder,has Fobs","294673","2024-09-07","05:28:44",""
"2023226","9.1329","0.0006","10.0787","0.0007","13.0825","0.0008","103.496","0.006","94.562","0.005","105.229","0.006","1117.04","0.14","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C42 H48 Cl2 Cu N8 O10 -","- C42 H48 Cl2 Cu N8 O10 -","- C42 H48 Cl2 Cu N8 O10 -","1","0.5","","Loukopoulos, Edward; Papatriantafyllopoulou, Constantina; Moushi, Eleni; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Perlepes, Spyros P.; Nastopoulos, Vassilios","Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 4","347","359","10.1107/S2052520624005948","","","0.71073","MoKα","","0.047","0.0362","","","0.0861","0.094","","","","","","1.074","","","","has coordinates,has Fobs","294673","2024-09-07","05:28:44",""
"2023227","9.4157","0.0005","9.9855","0.0006","13.6726","0.0007","106.181","0.005","96.455","0.004","106.527","0.005","1157.64","0.12","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C44 H52 Cl2 Cu N8 O10 -","- C44 H52 Cl2 Cu N8 O10 -","- C44 H52 Cl2 Cu N8 O10 -","1","0.5","","Loukopoulos, Edward; Papatriantafyllopoulou, Constantina; Moushi, Eleni; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Perlepes, Spyros P.; Nastopoulos, Vassilios","Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 4","347","359","10.1107/S2052520624005948","","","1.54184","CuKα","","0.068","0.0587","","","0.1498","0.1564","","","","","","1.064","","","","has coordinates,has Fobs","294673","2024-09-07","05:28:44",""
"2023228","9.1544","0.0004","9.8343","0.0005","14.2557","0.0008","91.493","0.004","107.948","0.005","109.075","0.005","1142.38","0.11","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C42 H46 Cl2 Cu N10 O10 -","- C42 H46 Cl2 Cu N10 O10 -","- C42 H46 Cl2 Cu N10 O10 -","1","0.5","","Loukopoulos, Edward; Papatriantafyllopoulou, Constantina; Moushi, Eleni; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Perlepes, Spyros P.; Nastopoulos, Vassilios","Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 4","347","359","10.1107/S2052520624005948","","","0.71073","MoKα","","0.0434","0.0369","","","0.0895","0.0947","","","","","","1.056","","","","has coordinates,has Fobs","294673","2024-09-07","05:28:44",""
"2023229","9.4814","0.0004","9.7136","0.0005","13.3146","0.0009","69.117","0.006","80.66","0.005","68.833","0.005","1067.61","0.11","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C42 H44 Cl2 Cu N8 O10 -","- C42 H44 Cl2 Cu N8 O10 -","- C42 H44 Cl2 Cu N8 O10 -","1","0.5","","Loukopoulos, Edward; Papatriantafyllopoulou, Constantina; Moushi, Eleni; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Perlepes, Spyros P.; Nastopoulos, Vassilios","Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 4","347","359","10.1107/S2052520624005948","","","0.71073","MoKα","","0.0727","0.0517","","","0.1189","0.1348","","","","","","1.062","","","","has coordinates,has Fobs","294673","2024-09-07","05:28:44",""
"2023230","9.0943","0.0005","25.0287","0.0017","10.0253","0.0005","90","","107.509","0.006","90","","2176.2","0.2","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C44 H48 Cl2 Cu N8 O10 -","- C44 H48 Cl2 Cu N8 O10 -","- C88 H96 Cl4 Cu2 N16 O20 -","2","0.5","","Loukopoulos, Edward; Papatriantafyllopoulou, Constantina; Moushi, Eleni; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Perlepes, Spyros P.; Nastopoulos, Vassilios","Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 4","347","359","10.1107/S2052520624005948","","","0.71073","MoKα","","0.0981","0.0621","","","0.1411","0.1568","","","","","","1.175","","","","has coordinates,has Fobs","294673","2024-09-07","05:28:44",""
"2023231","9.3679","0.0009","10.2347","0.0008","12.5311","0.0015","79.661","0.008","84.578","0.009","73.249","0.008","1130.6","0.2","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C44 H48 Cl2 Cu N8 O12 -","- C44 H48 Cl2 Cu N8 O12 -","- C44 H48 Cl2 Cu N8 O12 -","1","0.5","AW5090","Loukopoulos, Edward; Papatriantafyllopoulou, Constantina; Moushi, Eleni; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Perlepes, Spyros P.; Nastopoulos, Vassilios","Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 4","347","359","10.1107/S2052520624005948","","","0.71073","MoKα","","0.1146","0.0689","","","0.1506","0.1842","","","","","","1.061","","","","has coordinates,has Fobs","294673","2024-09-07","05:28:44",""
"2023232","10.0363","0.0005","10.1867","0.0006","11.9902","0.0006","83.078","0.005","82.032","0.004","70.015","0.005","1137.37","0.11","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C44 H48 Cl2 Cu N8 O12 -","- C44 H48 Cl2 Cu N8 O12 -","- C44 H48 Cl2 Cu N8 O12 -","1","0.5","AW5090","Loukopoulos, Edward; Papatriantafyllopoulou, Constantina; Moushi, Eleni; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Perlepes, Spyros P.; Nastopoulos, Vassilios","Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 4","347","359","10.1107/S2052520624005948","","","0.71073","MoKα","","0.0496","0.0423","","","0.107","0.1132","","","","","","1.067","","","","has coordinates,has Fobs","294673","2024-09-07","05:28:44",""
"2023233","8.6577","0.0004","9.8396","0.0004","12.82","0.0006","97.084","0.004","93.897","0.004","108.096","0.004","1023.61","0.08","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C40 H42 Cl2 Cu N8 O9 -","- C40 H42 Cl2 Cu N8 O9 -","- C40 H42 Cl2 Cu N8 O9 -","1","0.5","AW5090","Loukopoulos, Edward; Papatriantafyllopoulou, Constantina; Moushi, Eleni; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Perlepes, Spyros P.; Nastopoulos, Vassilios","Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 4","347","359","10.1107/S2052520624005948","","","0.71073","MoKα","","0.0337","0.0311","","","0.0803","0.083","","","","","","1.051","","","","has coordinates,has disorder,has Fobs","294673","2024-09-07","05:28:44",""
"2023289","12.9051","0.0002","12.9051","0.0002","57.6398","0.001","90","","90","","120","","8313.3","0.2","293","","293","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","","","","- Mn13 Zn126.044 -","- Mn13 Zn126.046 -","- Mn52 Zn504.185 -","4","0.166667","","Mondal, Amit; Pan, Rahul; Kuila, Sandip Kumar; Dey, Riju; Jana, Partha Pratim","Synthesis and structural study of the partially disordered complex hexagonal phase δ1-MnZn9.7","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2024","80","6","","","10.1107/S2052520624008096","","x-ray","0.71073","MoKα","","0.0367","0.0207","","","0.0444","0.0501","","","","1.12","1.12","1.09","","","","has coordinates,has Fobs","295502","2024-10-16","01:53:10",""
"2023290","12.9085","0.0002","12.9085","0.0002","57.6528","0.001","90","","90","","120","","8319.6","0.2","293","","293","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","","","","- Mn13 Zn126.103 -","- Mn13 Zn126.108 -","- Mn52 Zn504.432 -","4","0.166667","","Mondal, Amit; Pan, Rahul; Kuila, Sandip Kumar; Dey, Riju; Jana, Partha Pratim","Synthesis and structural study of the partially disordered complex hexagonal phase δ1-MnZn9.7","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2024","80","6","","","10.1107/S2052520624008096","","x-ray","0.71073","MoKα","","0.0475","0.0262","","","0.0529","0.0604","","","","1.19","1.19","1.15","","","","has coordinates,has Fobs","295502","2024-10-16","01:53:12",""
"2023307","6.394","0.002","19.838","0.002","6.668","0.002","90","","93.18","0.02","90","","844.5","0.4","100","2","100","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","","","- C4 H20 Br6 N4 Zn -","- C4 H20 Br6 N4 Zn -","- C8 H40 Br12 N8 Zn2 -","2","0.5","XK5110","Czapla, Zbigniew; Krawczyk, Monika K.; Kinzhybalo, Vasyl","Atypical phase transition, twinning and ferroelastic domain structure in bis(ethylenediammonium) tetrabromozincate(II) bromide, [NH3(CH2)2NH3]2[ZnBr4]Br2","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2024","80","6","","","10.1107/S2052520624009740","","","0.71073","MoKα","","0.0247","0.0211","","","0.0538","0.0558","","","","","","0.919","","","","has coordinates,has Fobs","295832","2024-11-08","02:54:30",""
"2023308","6.438","0.003","19.945","0.006","6.726","0.003","90","","93.16","0.03","90","","862.3","0.6","290","2","290","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","","","- C4 H20 Br6 N4 Zn -","- C4 H20 Br6 N4 Zn -","- C8 H40 Br12 N8 Zn2 -","2","0.5","XK5110","Czapla, Zbigniew; Krawczyk, Monika K.; Kinzhybalo, Vasyl","Atypical phase transition, twinning and ferroelastic domain structure in bis(ethylenediammonium) tetrabromozincate(II) bromide, [NH3(CH2)2NH3]2[ZnBr4]Br2","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2024","80","6","","","10.1107/S2052520624009740","","","0.71073","MoKα","","0.068","0.0421","","","0.0567","0.0638","","","","","","0.997","","","","has coordinates,has Fobs","295832","2024-11-08","02:54:32",""
"2023309","12.047","0.003","17.4","0.005","16.281","0.005","90","","92.306","0.003","90","","3410","1.7","110.15","","110","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C17 H14 F6 S2 -","- C17 H14 F6 S2 -","- C136 H112 F48 S16 -","8","2","RM5077","Isobe, Mami; Kitagawa, Daichi; Kobatake, Seiya","Morphological control for hollow rod crystals of a photochromic diarylethene on spherulites by surface properties of substrates","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2024","80","6","","","10.1107/S2052520624009764","","","0.71075","MoKα","","0.057","0.0423","","","0.104","0.1128","","","","","","1.005","","","","has coordinates,has Fobs","295833","2024-11-08","02:55:07",""
"2312368","11.1017","0.0007","12.5717","0.0007","13.5023","0.0008","90","","107.056","0.006","90","","1801.6","0.19","150","0.1","150","0.1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","felodipine","(rac)-3-ethyl 5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4- dihydropyridine-3,5-dicarboxylate","","- C18 H19 Cl2 N O4 -","- C18 H19 Cl2 N O4 -","- C72 H76 Cl8 N4 O16 -","4","1","","Metherall, Jessica P.; Corner, Philip A.; McCabe, James F.; Hall, Michael J.; Probert, Michael R.","High-throughput nanoscale crystallization of dihydropyridine active pharmaceutical ingredients.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","1","4","12","10.1107/S2052520623010053","","x-ray","1.54184","CuKα","","0.066","0.0561","","","0.1525","0.1599","","","","","","1.053","","","","has coordinates,has disorder,has Fobs","289678","2024-02-05","12:04:34",""
"2312369","10.6713","0.0003","10.3971","0.0003","14.7824","0.0003","90","","94.545","0.002","90","","1634.96","0.07","150","0.1","150","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Nifedipine","dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate","","- C17 H18 N2 O6 -","- C17 H18 N2 O6 -","- C68 H72 N8 O24 -","4","1","","Metherall, Jessica P.; Corner, Philip A.; McCabe, James F.; Hall, Michael J.; Probert, Michael R.","High-throughput nanoscale crystallization of dihydropyridine active pharmaceutical ingredients.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","1","4","12","10.1107/S2052520623010053","","x-ray","1.54184","CuKα","","0.0459","0.0409","","","0.1146","0.1191","","","","","","1.063","","","","has coordinates,has Fobs","289678","2024-02-05","12:04:35",""
"2312370","14.0927","0.0005","9.2253","0.0004","14.5139","0.0005","90","","97.164","0.003","90","","1872.21","0.12","150","0.1","150","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","nifedipine 1,4-dioxane solvate","dimethyl 2,6-dimethyl-4-(2-nitrophenyl) -1,4-dihydropyridine-3,5-dicarboxylate 1,4-dioxane","","- C19 H22 N2 O7 -","- C19 H22 N2 O7 -","- C76 H88 N8 O28 -","4","1","","Metherall, Jessica P.; Corner, Philip A.; McCabe, James F.; Hall, Michael J.; Probert, Michael R.","High-throughput nanoscale crystallization of dihydropyridine active pharmaceutical ingredients.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","1","4","12","10.1107/S2052520623010053","","x-ray","1.54184","CuKα","","0.0421","0.0352","","","0.0904","0.0946","","","","","","1.054","","","","has coordinates,has Fobs","289678","2024-02-05","12:04:35",""
"2312371","10.7862","0.0001","15.632","0.0001","11.9241","0.0001","90","","102.528","0.001","90","","1962.65","0.03","100","","100","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","nisoldipine","(rac)-3-isobutyl 5-methyl 2,6-dimethyl-4-(2-nitrophenyl) -1,4-dihydropyridine-3,5-dicarboxylate","","- C20 H24 N2 O6 -","- C20 H24 N2 O6 -","- C80 H96 N8 O24 -","4","1","","Metherall, Jessica P.; Corner, Philip A.; McCabe, James F.; Hall, Michael J.; Probert, Michael R.","High-throughput nanoscale crystallization of dihydropyridine active pharmaceutical ingredients.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","1","4","12","10.1107/S2052520623010053","","x-ray","1.0402","Synchrotron","","0.0464","0.0451","","","0.1248","0.1258","","","","","","1.045","","","","has coordinates,has Fobs","289678","2024-02-05","12:04:35",""
"2312372","8.8143","0.0005","15.3632","0.0008","12.9602","0.0007","90","","93.615","0.002","90","","1751.52","0.16","150","","150","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","nitrendipine","(rac)-3-ethyl 5-methyl 2,6-dimethyl-4-(3-nitrophenyl) -1,4-dihydropyridine-3,5-dicarboxylate","","- C18 H20 N2 O6 -","- C18 H20 N2 O6 -","- C72 H80 N8 O24 -","4","1","","Metherall, Jessica P.; Corner, Philip A.; McCabe, James F.; Hall, Michael J.; Probert, Michael R.","High-throughput nanoscale crystallization of dihydropyridine active pharmaceutical ingredients.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","1","4","12","10.1107/S2052520623010053","","x-ray","1.54178","CuKα","","0.0611","0.0569","","","0.1517","0.1557","","","","","","1.052","","","","has coordinates,has Fobs","289678","2024-02-05","12:04:35",""
"2312373","15.0989","0.0017","59.567","0.007","10.954","0.0012","90","","90","","90","","9852","1.9","100","","100","","","","","","","","","4","F d d 2","F 2 -2d","43","cilnidipine","(rac)-3-cinnamyl 5-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl) -1,4-dihydropyridine-3,5-dicarboxylate","","- C27 H28 N2 O7 -","- C27 H28 N2 O7 -","- C432 H448 N32 O112 -","16","1","","Metherall, Jessica P.; Corner, Philip A.; McCabe, James F.; Hall, Michael J.; Probert, Michael R.","High-throughput nanoscale crystallization of dihydropyridine active pharmaceutical ingredients.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","1","4","12","10.1107/S2052520623010053","","x-ray","0.6889","Synchrotron","","0.0458","0.0398","","","0.0915","0.0936","","","","","","0.986","","","","has coordinates,has Fobs","289678","2024-02-05","12:04:35",""
"2312374","13.8103","0.0002","10.7631","0.0002","14.8187","0.0003","90","","104.604","0.002","90","","2131.51","0.07","149.99","0.1","149.99","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","nimodipine","(rac)-3-isopropyl 5-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl) -1,4-dihydropyridine-3,5-dicarboxylate","","- C21 H26 N2 O7 -","- C21 H26 N2 O7 -","- C84 H104 N8 O28 -","4","1","","Metherall, Jessica P.; Corner, Philip A.; McCabe, James F.; Hall, Michael J.; Probert, Michael R.","High-throughput nanoscale crystallization of dihydropyridine active pharmaceutical ingredients.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","1","4","12","10.1107/S2052520623010053","","x-ray","1.54184","CuKα","","0.0496","0.0416","","","0.1129","0.1191","","","","","","1.051","","","","has coordinates,has Fobs","289678","2024-02-05","12:04:35",""
"2312375","9.505","0.0008","11.865","0.001","12.7533","0.001","63.606","0.002","77.493","0.002","89.029","0.002","1252.59","0.18","150.01","","150.01","","","","","","","","","5","P -1","-P 1","2","nimodipine DMSO","(rac)-3-isopropyl 5-(2-methoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)- 1,4-dihydropyridine-3,5-dicarboxylate","","- C23 H32 N2 O8 S -","- C23 H32 N2 O8 S -","- C46 H64 N4 O16 S2 -","2","1","","Metherall, Jessica P.; Corner, Philip A.; McCabe, James F.; Hall, Michael J.; Probert, Michael R.","High-throughput nanoscale crystallization of dihydropyridine active pharmaceutical ingredients.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","1","4","12","10.1107/S2052520623010053","","x-ray","1.54178","CuKα","","0.0517","0.0499","","","0.1303","0.1317","","","","","","1.034","","","","has coordinates,has disorder,has Fobs","289678","2024-02-05","12:04:35",""
"2312376","4.7332","0.0003","14.6353","0.001","12.5289","0.0008","90","","94.037","0.005","90","","865.75","0.1","296.15","","296.15","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 H8 N2 O2 -","- C10 H8 N2 O2 -","- C40 H32 N8 O8 -","4","1","XK5104","Shishkina, Svitlana V.; Shaposhnyk, Anna M.; Konovalova, Irina S.; Dyakonenko, Victoriya V.; Vaksler, Yevhenii O.","Concomitant polymorphs of 2-imino-2H-chromene-3-carboxylic acid amide: experimental and quantum chemical study.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","1","","","10.1107/S2052520623010193","","","0.71073","MoKα","","0.0618","0.0495","","","0.1397","0.1556","","","","","","1.04","","","","has coordinates,has Fobs","289050","2024-01-12","02:37:58",""
"2312377","7.0199","0.0012","7.072","0.0013","9.6216","0.0012","91.482","0.012","98.773","0.014","109.115","0.016","444.57","0.13","296.15","","296.15","","","","","","","","","4","P -1","-P 1","2","","","","- C10 H8 N2 O2 -","- C10 H8 N2 O2 -","- C20 H16 N4 O4 -","2","1","","Shishkina, Svitlana V.; Shaposhnyk, Anna M.; Konovalova, Irina S.; Dyakonenko, Victoriya V.; Vaksler, Yevhenii O.","Concomitant polymorphs of 2-imino-2H-chromene-3-carboxylic acid amide: experimental and quantum chemical study.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","1","","","10.1107/S2052520623010193","","","0.71073","MoKα","","0.1608","0.086","","","0.2055","0.2733","","","","","","0.964","","","","has coordinates,has Fobs","289050","2024-01-12","02:37:59",""
"2312378","3.82699","0.00009","35.3044","0.0007","5.73042","0.00013","90","","90.336","0.002","90","","774.22","0.03","100","2","100","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C20 H14 O6 -","- C20 H14 O6 -","- C40 H28 O12 -","2","0.5","AW5081","Naifert, Sergei A.; Osipov, Artem A.; Efremov, Andrey N.; Rajakumar, Kanthapazham; Uchaev, Daniil A.; Zherebtsov, Dmitry A.; Belov, Kirill N.","1D and 2D coordination polymers with a new rigid chelating linker: diacetylenedisalicylic acid.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","1","","","10.1107/S205252062301017X","","x-ray","1.54184","CuKα","","0.0426","0.0402","","","0.1163","0.1193","","","","","","1.044","","","","has coordinates,has Fobs","289051","2024-01-12","02:39:16",""
"2312379","11.5705","0.0002","12.5736","0.0002","13.5708","0.0002","90","","91.271","0.001","90","","1973.83","0.05","100","1","100","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C20 H17 N O6 -","- C20 H17 N O6 -","- C80 H68 N4 O24 -","4","1","","Naifert, Sergei A.; Osipov, Artem A.; Efremov, Andrey N.; Rajakumar, Kanthapazham; Uchaev, Daniil A.; Zherebtsov, Dmitry A.; Belov, Kirill N.","1D and 2D coordination polymers with a new rigid chelating linker: diacetylenedisalicylic acid.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","1","","","10.1107/S205252062301017X","","x-ray","1.54184","CuKα","","0.0478","0.044","","","0.1248","0.1279","","","","","","1.071","","","","has coordinates,has disorder,has Fobs","289051","2024-01-12","02:39:16",""
"2312380","9.0522","0.0004","10.7406","0.0004","15.0867","0.0005","71.631","0.003","76.965","0.004","68.737","0.004","1287.01","0.09","100","1","100","1","","","","","","","","5","P -1","-P 1","2","","","","- C51 H53 N5 Na2 O17 -","- C51 H53 N5 Na2 O17 -","- C51 H53 N5 Na2 O17 -","1","0.5","","Naifert, Sergei A.; Osipov, Artem A.; Efremov, Andrey N.; Rajakumar, Kanthapazham; Uchaev, Daniil A.; Zherebtsov, Dmitry A.; Belov, Kirill N.","1D and 2D coordination polymers with a new rigid chelating linker: diacetylenedisalicylic acid.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","1","","","10.1107/S205252062301017X","","x-ray","1.54184","CuKα","","0.0695","0.064","","","0.1964","0.2022","","","","","","1.07","","","","has coordinates,has disorder,has Fobs","289051","2024-01-12","02:39:17",""
"2312381","5.1788","0.0004","7.8386","0.0004","5.1624","0.0004","90","","116.276","0.01","90","","187.91","0.03","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Al F H2 O2 -","- Al F H2 O2 -","- Al4 F4 H8 O8 -","4","1","","Zubkova, Natalia V.; Pekov, Igor V.; Ksenofontov, Dmitry A.; Pushcharovsky, Dmitry Yu","Zharchikhite, AlF(OH)<sub>2</sub>: a novel structure type related to α-PbO<sub>2</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","1","","","10.1107/S2052520623010491","","","0.71073","MoKα","","0.0253","0.0246","","","0.0629","0.0634","","","","","","1.19","","","","has coordinates,has Fobs","289052","2024-01-12","02:39:54",""
"2312382","8.3305","0.0007","8.8175","0.0005","11.501","0.0008","83.096","0.006","72.285","0.007","66.328","0.007","737.02","0.1","100","0.2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C30 H32 Cu N10 O6 -","- C30 H32 Cu N10 O6 -","- C30 H32 Cu N10 O6 -","1","0.5","","Le Garff, Paul; Maria Losus, Renny; Chaudhary, Simran; Dobrzańska, Liliana","Tailoring the dimensionality of metal complexes via ligand modifications.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","1","","","10.1107/S2052520623010260","","","1.54184","CuKα","","0.0736","0.0578","","","0.1499","0.1637","","","","","","1.026","","","","has coordinates,has Fobs","289053","2024-01-12","02:40:33",""
"2312383","14.5524","0.0003","18.5525","0.0004","8.1383","0.0001","90","","90.245","0.002","90","","2197.19","0.07","100","2","100","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","","","","- C38 H48 Cu2 N14 O13 -","- C38 H48 Cu2 N14 O13 -","- C76 H96 Cu4 N28 O26 -","2","0.25","","Le Garff, Paul; Maria Losus, Renny; Chaudhary, Simran; Dobrzańska, Liliana","Tailoring the dimensionality of metal complexes via ligand modifications.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","1","","","10.1107/S2052520623010260","","","1.54184","CuKα","","0.0395","0.0363","","","0.0982","0.1012","","","","","","1.067","","","","has coordinates,has disorder,has Fobs","289053","2024-01-12","02:40:33",""
"2312384","7.6782","0.0001","12.1895","0.0001","12.7801","0.0001","68.886","0.001","89.049","0.001","79.749","0.001","1096.55","0.02","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C38 H48 Cu2 N12 O12 -","- C38 H48 Cu2 N12 O12 -","- C38 H48 Cu2 N12 O12 -","1","0.5","","Le Garff, Paul; Maria Losus, Renny; Chaudhary, Simran; Dobrzańska, Liliana","Tailoring the dimensionality of metal complexes via ligand modifications.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","1","","","10.1107/S2052520623010260","","","1.54184","CuKα","","0.0314","0.0304","","","0.0775","0.0781","","","","","","1.031","","","","has coordinates,has Fobs","289053","2024-01-12","02:40:33",""
"2312425","6.776","","5.496","","9.252","","90","","90","","90","","344.553","","","","293","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca8 O16 Si4 -","- Ca8 O16 Si4 -","- Ca8 O16 Si4 -","1","0.125","","Plana-Ruiz, Sergi; Götz, Emilia; Neumann, Thomas; Schwesig, Peter; Kolb, Ute","Three-dimensional electron diffraction on clinkers: the belite α'<sub>H</sub> incommensurate modulated structure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","105","116","10.1107/S205252062400146X","","electron","0.0197","electron","","0.0787","0.0557","","","0.0562","0.0585","","","","1.77","1.77","2.03","","","","has coordinates","291106","2024-04-05","23:40:00",""
"2312426","6.776","","5.496","","9.252","","90","","90","","90","","344.553","","293","","293","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca8 O16 Si4 -","- Ca8 O16 Si4 -","- Ca8 O16 Si4 -","1","0.125","","Plana-Ruiz, Sergi; Götz, Emilia; Neumann, Thomas; Schwesig, Peter; Kolb, Ute","Three-dimensional electron diffraction on clinkers: the belite α'<sub>H</sub> incommensurate modulated structure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","105","116","10.1107/S205252062400146X","","electron","0.0197","electron","","0.1824","0.1228","","","0.1122","0.1197","","","","3.1","3.1","2.38","","","","has coordinates","291106","2024-04-05","23:40:00",""
"2312427","6.765","","5.514","","9.25","","90","","90","","90","","345.045","","","","293","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca8 O16 Si4 -","- Ca8 O16 Si4 -","- Ca8 O16 Si4 -","1","0.125","","Plana-Ruiz, Sergi; Götz, Emilia; Neumann, Thomas; Schwesig, Peter; Kolb, Ute","Three-dimensional electron diffraction on clinkers: the belite α'<sub>H</sub> incommensurate modulated structure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","105","116","10.1107/S205252062400146X","","electron","0.0197","electron","","0.0708","0.055","","","0.0607","0.0623","","","","2.09","2.09","2.37","","","","has coordinates","291106","2024-04-05","23:40:00",""
"2312428","6.765","","5.514","","9.25","","90","","90","","90","","345.045","","293","","293","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ca8 O16 Si4 -","- Ca8 O16 Si4 -","- Ca8 O16 Si4 -","1","0.125","","Plana-Ruiz, Sergi; Götz, Emilia; Neumann, Thomas; Schwesig, Peter; Kolb, Ute","Three-dimensional electron diffraction on clinkers: the belite α'<sub>H</sub> incommensurate modulated structure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","105","116","10.1107/S205252062400146X","","electron","0.0197","electron","","0.1694","0.0964","","","0.0985","0.1049","","","","3.14","3.14","2.22","","","","has coordinates","291106","2024-04-05","23:40:00",""
"2312431","7.2034","0.0003","5.961","0.0002","37.6935","0.0012","90","","90","","90","","1618.54","0.1","100","2","100","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- C22 H18 O4 -","- C22 H18 O4 -","- C88 H72 O16 -","4","0.5","AW5083","Osipov, Artyom A.; Nayfert, Sergey A.; Sobalev, Sergey A.; Rajakumar, Kanthapazham; Zherebtsov, Dmitry A.; Spiridonova, Dar'ya V.; Vinnik, Denis A.","Effect of a halogen bond on the crystal structure of terphenyldicarboxylic acid derivatives.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","2","","","10.1107/S2052520624001318","","x-ray","1.54184","CuKα","","0.0678","0.0636","","","0.1825","0.186","","","","","","1.084","","","","has coordinates,has disorder,has Fobs","290606","2024-03-23","03:02:08",""
"2312432","7.458","0.0003","14.6955","0.0005","9.7079","0.0004","90","","111.084","0.005","90","","992.75","0.07","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C22 H16 I2 O4 -","- C22 H16 I2 O4 -","- C44 H32 I4 O8 -","2","0.5","AW5083","Osipov, Artyom A.; Nayfert, Sergey A.; Sobalev, Sergey A.; Rajakumar, Kanthapazham; Zherebtsov, Dmitry A.; Spiridonova, Dar'ya V.; Vinnik, Denis A.","Effect of a halogen bond on the crystal structure of terphenyldicarboxylic acid derivatives.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","2","","","10.1107/S2052520624001318","","x-ray","0.71073","MoKα","","0.0257","0.0242","","","0.0611","0.0621","","","","","","1.086","","","","has coordinates,has Fobs","290606","2024-03-23","03:02:09",""
"2312433","6.0126","0.0001","6.9783","0.0002","34.941","0.0007","90","","93.359","0.002","90","","1463.53","0.06","100","2","100","2","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","","","- C20 H13 K O4 -","- C20 H13 K O4 -","- C80 H52 K4 O16 -","4","0.5","AW5083","Osipov, Artyom A.; Nayfert, Sergey A.; Sobalev, Sergey A.; Rajakumar, Kanthapazham; Zherebtsov, Dmitry A.; Spiridonova, Dar'ya V.; Vinnik, Denis A.","Effect of a halogen bond on the crystal structure of terphenyldicarboxylic acid derivatives.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","2","","","10.1107/S2052520624001318","","x-ray","1.54184","CuKα","","0.0265","0.0261","","","0.082","0.0823","","","","","","1.134","","","","has coordinates,has Fobs","290606","2024-03-23","03:02:09",""
"2312434","7.1094","0.0002","5.9629","0.0002","29.6773","0.0008","90","","90","","90","","1258.1","0.06","100","2","100","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- C16 H14 O4 -","- C16 H14 O4 -","- C64 H56 O16 -","4","0.5","AW5083","Osipov, Artyom A.; Nayfert, Sergey A.; Sobalev, Sergey A.; Rajakumar, Kanthapazham; Zherebtsov, Dmitry A.; Spiridonova, Dar'ya V.; Vinnik, Denis A.","Effect of a halogen bond on the crystal structure of terphenyldicarboxylic acid derivatives.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","2","","","10.1107/S2052520624001318","","x-ray","1.54184","CuKα","","0.0388","0.035","","","0.095","0.0997","","","","","","1.056","","","","has coordinates,has Fobs","290606","2024-03-23","03:02:09",""
"2312435","6.5888","0.0004","5.3664","0.0003","8.5293","0.0005","90","","105.389","0.006","90","","290.77","0.03","293","2","293","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","","","- B2 K O6 Sr Y -","- B2 K O6 Sr Y -","- B4 K2 O12 Sr2 Y2 -","2","0.5","","Kuznetsov, Artem B.; Kokh, Konstantin A.; Gorelova, Liudmila A.; Sofich, Dmitry O.; Sagatov, Nursultan; Gavryushkin, Pavel N.; Vereshchagin, Oleg S.; Bocharov, Vladimir N.; Shevchenko, Vyacheslav S.; Kokh, Alexander E.","Growth, crystal structure and IR luminescence of KSrY<sub>1-x</sub>Er<sub>x</sub>(BO<sub>3</sub>)<sub>2</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","2","","","10.1107/S205252062400177X","","","0.71073","MoKα","","0.0473","0.0433","","","0.1153","0.1184","","","","","","0.935","","","","has coordinates,has Fobs","290607","2024-03-23","03:02:33",""
"2312436","5.3798","0.0004","5.3798","0.0004","17.6988","0.0015","90","","90","","120","","443.62","0.06","873","2","873","2","","","","","","","","5","R -3 m :H","-R 3 2""","166","","","","- B6 K3 O18 Sr3 Y3 -","- B6 K3 O18 Sr3 Y3 -","- B6 K3 O18 Sr3 Y3 -","1","0.0277778","","Kuznetsov, Artem B.; Kokh, Konstantin A.; Gorelova, Liudmila A.; Sofich, Dmitry O.; Sagatov, Nursultan; Gavryushkin, Pavel N.; Vereshchagin, Oleg S.; Bocharov, Vladimir N.; Shevchenko, Vyacheslav S.; Kokh, Alexander E.","Growth, crystal structure and IR luminescence of KSrY<sub>1-x</sub>Er<sub>x</sub>(BO<sub>3</sub>)<sub>2</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","2","","","10.1107/S205252062400177X","","","0.71073","MoKα","","0.0356","0.034","","","0.1038","0.1047","","","","","","1.246","","","","has coordinates,has Fobs","290607","2024-03-23","03:02:41",""
"2312437","6.594","0.0004","5.3718","0.0003","8.5241","0.0005","90","","105.39","0.007","90","","291.11","0.03","305","2","305","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","","","- B2 K O6 Sr Y -","- B2 K O6 Sr Y -","- B4 K2 O12 Sr2 Y2 -","2","0.5","","Kuznetsov, Artem B.; Kokh, Konstantin A.; Gorelova, Liudmila A.; Sofich, Dmitry O.; Sagatov, Nursultan; Gavryushkin, Pavel N.; Vereshchagin, Oleg S.; Bocharov, Vladimir N.; Shevchenko, Vyacheslav S.; Kokh, Alexander E.","Growth, crystal structure and IR luminescence of KSrY<sub>1-x</sub>Er<sub>x</sub>(BO<sub>3</sub>)<sub>2</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","2","","","10.1107/S205252062400177X","","","0.71073","MoKα","","0.07","0.0637","","","0.1754","0.1807","","","","","","0.987","","","","has coordinates,has Fobs","290607","2024-03-23","03:02:43",""
"2312438","14.0325","0.0007","14.0325","0.0007","9.9333","0.0006","90","","90","","120","","1693.93","0.16","100","0.1","100","0.1","","","","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","PX5059","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.0239","0.0205","","","0.0451","0.046","","","","","","1.054","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312439","14.1212","0.0009","14.1212","0.0009","10.2274","0.0009","90","","90","","120","","1766.2","0.2","293","1","293","1","","","","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.0328","0.0274","","","0.0623","0.0637","","","","","","1.049","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312440","14.0925","0.0013","14.0925","0.0013","10.1233","0.001","90","","90","","120","","1741.1","0.3","293","1","293","1","150000","","150000","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.0525","0.0337","","","0.0592","0.0644","","","","","","1.044","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312441","14.0661","0.0007","14.0661","0.0007","10.0405","0.0005","90","","90","","120","","1720.42","0.15","293","1","293","1","290000","","290000","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.0318","0.0275","","","0.0639","0.0652","","","","","","1.028","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312442","14.0266","0.0007","14.0266","0.0007","9.9794","0.0004","90","","90","","120","","1700.36","0.14","293","1","293","1","380000","","380000","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.0279","0.0235","","","0.0511","0.0521","","","","","","1.059","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312443","13.9661","0.0007","13.9661","0.0007","9.8695","0.0005","90","","90","","120","","1667.16","0.15","293","1","293","1","600000","","600000","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.0258","0.0222","","","0.051","0.0522","","","","","","1.035","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312444","13.9423","0.0007","13.9423","0.0007","9.8301","0.0006","90","","90","","120","","1654.85","0.15","293","1","293","1","680000","","680000","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.0297","0.0248","","","0.0571","0.0591","","","","","","1.054","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312445","13.9035","0.0007","13.9035","0.0007","9.7746","0.0005","90","","90","","120","","1636.36","0.14","293","1","293","1","830000","","830000","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.0284","0.0237","","","0.0547","0.0568","","","","","","1.019","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312446","13.8794","0.0007","13.8794","0.0007","9.7474","0.0006","90","","90","","120","","1626.15","0.15","293","1","293","1","920000","","920000","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.0281","0.0243","","","0.0555","0.057","","","","","","1.084","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312447","13.8732","0.0006","13.8732","0.0006","9.7282","0.0005","90","","90","","120","","1621.5","0.13","293","1","293","1","980000","","980000","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.0291","0.0246","","","0.0558","0.057","","","","","","1.094","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312448","13.8347","0.0006","13.8347","0.0006","9.6719","0.0005","90","","90","","120","","1603.18","0.13","293","1","293","1","1130000","","1130000","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.0288","0.025","","","0.0579","0.0588","","","","","","1.087","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312449","13.8133","0.0008","13.8133","0.0008","9.644","0.0005","90","","90","","120","","1593.61","0.15","293","1","293","1","1250000","","1250000","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.0326","0.0254","","","0.0606","0.0626","","","","","","1.09","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312450","13.776","0.0008","13.776","0.0008","9.5808","0.0007","90","","90","","120","","1574.63","0.17","293","1","293","1","1460000","","1460000","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.035","0.0273","","","0.0601","0.062","","","","","","1.07","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312451","13.7392","0.0007","13.7392","0.0007","9.5341","0.0006","90","","90","","120","","1558.59","0.15","293","1","293","1","1610000","","1610000","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.0336","0.0274","","","0.0628","0.0646","","","","","","1.105","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312452","13.6805","0.0008","13.6805","0.0008","9.4433","0.0006","90","","90","","120","","1530.59","0.16","293","1","293","1","1890000","","1890000","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.039","0.0296","","","0.0677","0.0697","","","","","","1.032","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312453","13.8103","0.001","13.8103","0.001","9.6615","0.001","90","","90","","120","","1595.8","0.2","293","1","293","1","1230000","","1230000","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.0484","0.0328","","","0.0715","0.075","","","","","","1.002","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312454","13.8733","0.0011","13.8733","0.0011","9.7541","0.0012","90","","90","","120","","1625.8","0.3","293","1","293","1","950000","","950000","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.0722","0.0522","","","0.1105","0.1181","","","","","","1.043","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312455","13.9183","0.0009","13.9183","0.0009","9.8453","0.001","90","","90","","120","","1651.7","0.2","293","1","293","1","760000","","760000","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.0508","0.0365","","","0.0835","0.0871","","","","","","1.065","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312456","14.0337","0.0012","14.0337","0.0012","10.0671","0.0013","90","","90","","120","","1717","0.3","293","1","293","1","300000","","300000","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.0641","0.0362","","","0.0752","0.0802","","","","","","1.017","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312457","14.1078","0.0008","14.1078","0.0008","10.2256","0.0009","90","","90","","120","","1762.5","0.2","257","3","257","3","","","","","","","","6","R -3 :H","-R 3","148","","","","- C12 H24 Cl6 O6 Rb Sb -","- C12 H24 Cl6 O6 Rb Sb -","- C36 H72 Cl18 O18 Rb3 Sb3 -","3","0.166667","","Rusanov, Eduard B.; Wörle, Michael D; Kovalenko, Maksym V.; Domasevitch, Kostiantyn V.; Rusanova, Julia A.","Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl<sub>6</sub>] under high pressure.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","Pt 2","135","145","10.1107/S2052520624001586","","x-ray","0.71073","MoKα","","0.0412","0.0349","","","0.0861","0.0885","","","","","","1.071","","","","has coordinates","291107","2024-04-05","23:40:27",""
"2312481","15.0056","0.0005","7.4101","0.0003","9.6803","0.0004","90","","90","","90","","1076.38","0.07","293","2","293","2","","","","","","","","5","P n m a","-P 2ac 2n","62","nitro-pentaammine-Co(III)-bromide-nitrate","nitro-pentaammine-Co(III)-bromide-nitrate","","- Br Co H15 N7 O5 -","- Br Co H15 N7 O5 -","- Br4 Co4 H60 N28 O20 -","4","0.5","","Kalinina, Polina P.; Marchuk, Alexander S.; Sahoo, Subash; Zakharov, Boris A.; Boldyreva, Elena V.","A comparison of the isostructural [Co(NH<sub>3</sub>)<sub>5</sub>NO<sub>2</sub>]XNO<sub>3</sub> and [Co(NH<sub>3</sub>)<sub>5</sub>ONO]XNO<sub>3</sub>, X = Cl<sup>-</sup> or Br<sup>-</sup> in relation to nitro-nitrito linkage isomerization and photomechanical effects.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","3","","","10.1107/S2052520624002816","","","0.71073","MoKα","","0.0635","0.0553","","","0.151","0.1576","","","","","","1.129","","","","has coordinates,has Fobs","291769","2024-05-08","01:53:00",""
"2312482","14.7201","0.0008","7.5516","0.0005","9.6879","0.0007","90","","90","","90","","1076.91","0.12","293","2","293","2","","","","","","","","5","P n m a","-P 2ac 2n","62","nitrito-pentaammine-Co(III)-bromide-nitrate","nitrito-pentaammine-Co(III)-bromide-nitrate","","- Br Co H15 N7 O5 -","- Br Co H15 N7 O5 -","- Br4 Co4 H60 N28 O20 -","4","0.5","","Kalinina, Polina P.; Marchuk, Alexander S.; Sahoo, Subash; Zakharov, Boris A.; Boldyreva, Elena V.","A comparison of the isostructural [Co(NH<sub>3</sub>)<sub>5</sub>NO<sub>2</sub>]XNO<sub>3</sub> and [Co(NH<sub>3</sub>)<sub>5</sub>ONO]XNO<sub>3</sub>, X = Cl<sup>-</sup> or Br<sup>-</sup> in relation to nitro-nitrito linkage isomerization and photomechanical effects.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","3","","","10.1107/S2052520624002816","","","0.71073","MoKα","","0.0971","0.0703","","","0.1858","0.2062","","","","","","1.092","","","","has coordinates,has Fobs","291769","2024-05-08","01:53:01",""
"2312486","9.3283","0.0003","9.8379","0.0003","12.9148","0.0003","90","","101.405","0.003","90","","1161.8","0.06","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C9 H9 Cl2 N5 O -","- C9 H9 Cl2 N5 O -","- C36 H36 Cl8 N20 O4 -","4","1","AW5084","Pavlović, Gordana; Lekšić, Edislav; Meštrović, Ernest","Supramolecular synthons in hydrates and solvates of lamotrigine: a tool for cocrystal design.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","3","","","10.1107/S2052520624002567","","","0.71073","MoKα","","0.0576","0.0407","","","0.1093","0.1148","","","","","","0.999","","","","has coordinates","291812","2024-05-11","01:45:15",""
"2312487","7.6894","0.0003","11.3816","0.0004","15.9147","0.0005","90","","92.71","0.003","90","","1391.26","0.09","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C11 H13 Cl2 N5 O -","- C11 H13 Cl2 N5 O -","- C44 H52 Cl8 N20 O4 -","4","1","AW5084","Pavlović, Gordana; Lekšić, Edislav; Meštrović, Ernest","Supramolecular synthons in hydrates and solvates of lamotrigine: a tool for cocrystal design.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","3","","","10.1107/S2052520624002567","","","1.54184","CuKα","","0.0413","0.0387","","","0.1077","0.1102","","","","","","1.064","","","","has coordinates","291812","2024-05-11","01:45:17",""
"2312488","21.268","0.009","10.45","0.003","19.085","0.007","90","","136.662","0.003","90","","2911","1.8","296","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C11 H13 Cl2 N5 O -","- C11 H13 Cl2 N5 O -","- C88 H104 Cl16 N40 O8 -","8","1","AW5084","Pavlović, Gordana; Lekšić, Edislav; Meštrović, Ernest","Supramolecular synthons in hydrates and solvates of lamotrigine: a tool for cocrystal design.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","3","","","10.1107/S2052520624002567","","","0.71073","MoKα","","0.0877","0.0413","","","0.0936","0.1034","","","","","","0.817","","","","has coordinates,has disorder","291812","2024-05-11","01:45:17",""
"2312489","7.1227","0.0006","10.6434","0.001","10.9101","0.0013","94.031","0.009","100.823","0.009","107.105","0.008","769.47","0.14","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C12 H13 Cl2 N5 O -","- C12 H13 Cl2 N5 O -","- C24 H26 Cl4 N10 O2 -","2","1","AW5084","Pavlović, Gordana; Lekšić, Edislav; Meštrović, Ernest","Supramolecular synthons in hydrates and solvates of lamotrigine: a tool for cocrystal design.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","3","","","10.1107/S2052520624002567","","","0.71073","MoKα","","0.0527","0.0412","","","0.117","0.1219","","","","","","1.076","","","","has coordinates","291812","2024-05-11","01:45:17",""
"2312490","10.5757","0.001","12.8768","0.0019","15.0121","0.0017","90","","95.258","0.008","90","","2035.8","0.4","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C15 H23 Cl2 N5 O2 -","- C15 H23 Cl2 N5 O2 -","- C60 H92 Cl8 N20 O8 -","4","1","AW5084","Pavlović, Gordana; Lekšić, Edislav; Meštrović, Ernest","Supramolecular synthons in hydrates and solvates of lamotrigine: a tool for cocrystal design.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","3","","","10.1107/S2052520624002567","","","1.54184","CuKα","","0.1367","0.0801","","","0.2146","0.2719","","","","","","0.972","","","","has coordinates,has disorder","291812","2024-05-11","01:45:17",""
"2312491","10.8596","0.0009","11.4487","0.0013","15.5823","0.0014","98.562","0.008","101.242","0.007","115.425","0.01","1655.9","0.3","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C13 H17 Cl2 N5 O -","- C13 H17 Cl2 N5 O -","- C52 H68 Cl8 N20 O4 -","4","2","AW5084","Pavlović, Gordana; Lekšić, Edislav; Meštrović, Ernest","Supramolecular synthons in hydrates and solvates of lamotrigine: a tool for cocrystal design.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","3","","","10.1107/S2052520624002567","","","1.54184","CuKα","","0.097","0.0721","","","0.211","0.2492","","","","","","1.041","","","","has coordinates,has disorder","291812","2024-05-11","01:45:18",""
"2312492","7.437","0.003","10.302","0.003","14.811","0.003","79.7","0.02","85.34","0.03","88.71","0.03","1112.7","0.6","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C17 H27 Cl2 N5 O2 -","- C17 H27 Cl2 N5 O2 -","- C34 H54 Cl4 N10 O4 -","2","1","AW5084","Pavlović, Gordana; Lekšić, Edislav; Meštrović, Ernest","Supramolecular synthons in hydrates and solvates of lamotrigine: a tool for cocrystal design.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","3","","","10.1107/S2052520624002567","","","1.54184","CuKα","","0.2764","0.125","","","0.2699","0.353","","","","","","0.827","","","","has coordinates","291812","2024-05-11","01:45:18",""
"2312493","7.6284","0.0008","8.5181","0.0009","14.519","0.0013","84.043","0.008","75.989","0.008","85.943","0.009","909.41","0.16","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C14 H21 Cl2 N5 O2 -","- C14 H21 Cl2 N5 O2 -","- C28 H42 Cl4 N10 O4 -","2","1","AW5084","Pavlović, Gordana; Lekšić, Edislav; Meštrović, Ernest","Supramolecular synthons in hydrates and solvates of lamotrigine: a tool for cocrystal design.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","3","","","10.1107/S2052520624002567","","","1.54184","CuKα","","0.0722","0.0624","","","0.1888","0.2036","","","","","","1.06","","","","has coordinates,has disorder","291812","2024-05-11","01:45:18",""
"2312494","10.3096","0.0008","10.6257","0.0006","12.0489","0.0011","74.28","0.006","75.318","0.007","67.161","0.006","1154.46","0.16","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","","","- C23 H17 Cl2 N7 -","- C23 H17 Cl2 N7 -","- C46 H34 Cl4 N14 -","2","1","AW5084","Pavlović, Gordana; Lekšić, Edislav; Meštrović, Ernest","Supramolecular synthons in hydrates and solvates of lamotrigine: a tool for cocrystal design.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","3","","","10.1107/S2052520624002567","","","1.54184","CuKα","","0.0525","0.043","","","0.1151","0.12","","","","","","0.926","","","","has coordinates","291812","2024-05-11","01:45:18",""
"2312495","7.9855","0.0004","8.6004","0.0005","10.9109","0.0007","69.598","0.006","82.227","0.005","82.015","0.005","692.48","0.07","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","","","- C11 H10 Cl2 N6 -","- C11 H10 Cl2 N6 -","- C22 H20 Cl4 N12 -","2","1","AW5084","Pavlović, Gordana; Lekšić, Edislav; Meštrović, Ernest","Supramolecular synthons in hydrates and solvates of lamotrigine: a tool for cocrystal design.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","3","","","10.1107/S2052520624002567","","","1.54184","CuKα","","0.0584","0.0564","","","0.1723","0.1758","","","","","","1.047","","","","has coordinates","291812","2024-05-11","01:45:18",""
"2312496","10.6626","0.0003","7.3529","0.0002","19.6714","0.0005","90","","92.096","0.002","90","","1541.23","0.07","296","2","296","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C11 H13 Cl2 N5 O S -","- C11 H13 Cl2 N5 O S -","- C44 H52 Cl8 N20 O4 S4 -","4","1","AW5084","Pavlović, Gordana; Lekšić, Edislav; Meštrović, Ernest","Supramolecular synthons in hydrates and solvates of lamotrigine: a tool for cocrystal design.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","3","","","10.1107/S2052520624002567","","","1.54184","CuKα","","0.0502","0.0422","","","0.1139","0.1176","","","","","","0.952","","","","has coordinates,has disorder","291812","2024-05-11","01:45:19",""
"2312497","10.2684","0.0012","10.7665","0.0006","14.9036","0.0012","71.197","0.006","78.435","0.008","74.957","0.007","1493.9","0.2","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C24 H26 Cl4 N10 O3 -","- C24 H26 Cl4 N10 O3 -","- C48 H52 Cl8 N20 O6 -","2","1","AW5084","Pavlović, Gordana; Lekšić, Edislav; Meštrović, Ernest","Supramolecular synthons in hydrates and solvates of lamotrigine: a tool for cocrystal design.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","3","","","10.1107/S2052520624002567","","","1.54184","CuKα","","0.0924","0.0748","","","0.2061","0.2359","","","","","","1.077","","","","has coordinates","291812","2024-05-11","01:45:19",""
"2312498","5.876","0.003","5.876","0.003","9.418","0.005","90","","90","","120","","281.6","0.3","293","","293","","","","","","","","","4","P 63 m c","P 6c -2c","186","","","","- Ge4 N4 O4 Sn -","- Ge4 N4 O4 Sn -","- Ge8 N8 O8 Sn2 -","2","0.166667","","Gollé-Leidreiter, Philipp; Bhat, Shrikant; Wiehl, Leonore; Wen, Qingbo; Kroll, Peter; Ishikawa, Ryo; Etter, Martin; Farla, Robert; Ikuhara, Yuichi; Riedel, Ralf; Kolb, Ute","Crystal structures of two new high-pressure oxynitrides with composition SnGe<sub>4</sub>N<sub>4</sub>O<sub>4</sub>, from single-crystal electron diffraction.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","3","","","10.1107/S2052520624002683","","electron","0.0197","electron","","0.1001","0.0942","","","0.1053","0.1064","","","","3.5927","3.5927","3.3713","","","","has coordinates","291814","2024-05-11","01:46:12",""
"2312499","5.839","0.001","5.839","0.001","9.365","0.002","90","","90","","120","","276.51","0.09","","","293","","","","","","","","","4","P 63 m c","P 6c -2c","186","","","","- Ge4.158 N4 O4 Sn0.842 -","- Ge4.16 N4 O4 Sn0.84 -","- Ge8.32 N8 O8 Sn1.68 -","2","0.166667","","Gollé-Leidreiter, Philipp; Bhat, Shrikant; Wiehl, Leonore; Wen, Qingbo; Kroll, Peter; Ishikawa, Ryo; Etter, Martin; Farla, Robert; Ikuhara, Yuichi; Riedel, Ralf; Kolb, Ute","Crystal structures of two new high-pressure oxynitrides with composition SnGe<sub>4</sub>N<sub>4</sub>O<sub>4</sub>, from single-crystal electron diffraction.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","3","","","10.1107/S2052520624002683","","electron","0.0197","electron","","0.1158","0.1125","","","0.1333","0.1337","","","","4.9125","4.9125","4.8307","","","","has coordinates","291814","2024-05-11","01:46:12",""
"2312500","5.846","0.001","5.846","0.001","28.23","0.05","90","","90","","120","","835.5","1.5","","","293","","","","","","","","","4","R -3 m :H","-R 3 2""","166","","","","- Ge24 N24 O24 Sn6 -","- Ge24 N24 O24 Sn6 -","- Ge24 N24 O24 Sn6 -","1","0.0277778","","Gollé-Leidreiter, Philipp; Bhat, Shrikant; Wiehl, Leonore; Wen, Qingbo; Kroll, Peter; Ishikawa, Ryo; Etter, Martin; Farla, Robert; Ikuhara, Yuichi; Riedel, Ralf; Kolb, Ute","Crystal structures of two new high-pressure oxynitrides with composition SnGe<sub>4</sub>N<sub>4</sub>O<sub>4</sub>, from single-crystal electron diffraction.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","3","","","10.1107/S2052520624002683","","electron","0.0197","electron","","0.1243","0.1172","","","0.1379","0.1387","","","","5.2215","5.2215","5.0091","","","","has coordinates","291814","2024-05-11","01:46:12",""
"2312501","5.846","0.001","5.846","0.001","28.23","0.005","90","","90","","120","","835.5","0.3","","","293","","","","","","","","","4","R -3 m :H","-R 3 2""","166","","","","- Ge24 N24 O24 Sn6 -","- Ge24 N24 O24 Sn6 -","- Ge24 N24 O24 Sn6 -","1","0.0277778","","Gollé-Leidreiter, Philipp; Bhat, Shrikant; Wiehl, Leonore; Wen, Qingbo; Kroll, Peter; Ishikawa, Ryo; Etter, Martin; Farla, Robert; Ikuhara, Yuichi; Riedel, Ralf; Kolb, Ute","Crystal structures of two new high-pressure oxynitrides with composition SnGe<sub>4</sub>N<sub>4</sub>O<sub>4</sub>, from single-crystal electron diffraction.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","3","","","10.1107/S2052520624002683","","electron","0.0197","electron","","0.1651","0.1452","","","0.1591","0.1624","","","","4.3835","4.3835","3.6465","","","","has coordinates","291814","2024-05-11","01:46:13",""
"2312502","19.95","0.03","7.856","0.009","8.98","0.01","90","","100.12","0.02","90","","1386","3","293","","293","","","","","","","","synthesised by authors","5","C 1 2/c 1","-C 2yc","15","","","","- Cs4 H5 O16 P S3 -","- Cs4 H5 O16 P S3 -","- Cs12 H15 O48 P3 S9 -","3","0.375","","Makarova, Irina P.; Isakova, Natalia N.; Kalyukanov, Andrey I.; Gainutdinov, Radmir V.; Tolstikhina, Alla L.; Komornikov, Vladimir A.","Features of the crystal structure and surface of superprotonic conductor caesium hydrogen sulfate phosphate.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","3","","","10.1107/S2052520624003470","","neutron","1.06","neutron","","0.1119","0.1119","","","0.1336","0.1336","","","","3.54","3.54","3.54","","","","has coordinates,has Fobs","291876","2024-05-16","01:51:15",""
"2312533","14.4914","0.0001","5.1924","0.0001","19.8863","0.0001","90","","91.457","0.001","90","","1495.86","0.03","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C9 H12 N6 O3 S3 -","- C9 H12 N6 O3 S3 -","- C36 H48 N24 O12 S12 -","4","1","AW5087","Ben, Anna; Hoelm, Marta; Chęcińska, Lilianna","Supramolecular architectures in multicomponent crystals of imidazole-based drugs and trithiocyanuric acid.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","4","294","304","10.1107/S2052520624005055","","x-ray","1.54184","CuKα","","0.0269","0.0255","","","0.072","0.0732","","","","","","1.061","","","","has coordinates","293979","2024-08-06","22:02:20",""
"2312534","13.0291","0.0001","10.9297","0.0001","23.8029","0.0003","90","","102.897","0.001","90","","3304.12","0.06","295","2","295","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C29 H31.32 Cl2 N7 O4.16 S3 -","- C29 H31.32 Cl2 N7 O4.16 S3 -","- C116 H125.28 Cl8 N28 O16.64 S12 -","4","1","AW5087","Ben, Anna; Hoelm, Marta; Chęcińska, Lilianna","Supramolecular architectures in multicomponent crystals of imidazole-based drugs and trithiocyanuric acid.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","4","294","304","10.1107/S2052520624005055","","x-ray","1.54184","CuKα","","0.0612","0.0573","","","0.1289","0.1307","","","","","","1.131","","","","has coordinates,has disorder","293979","2024-08-06","22:02:20",""
"2312535","8.7764","0.0003","15.8851","0.0006","16.5229","0.0006","88.869","0.003","80.569","0.003","74.929","0.003","2193.6","0.14","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C39 H31 Cl8 N7 O2 S3 -","- C39 H31 Cl8 N7 O2 S3 -","- C78 H62 Cl16 N14 O4 S6 -","2","1","AW5087","Ben, Anna; Hoelm, Marta; Chęcińska, Lilianna","Supramolecular architectures in multicomponent crystals of imidazole-based drugs and trithiocyanuric acid.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","4","294","304","10.1107/S2052520624005055","","x-ray","1.54184","CuKα","","0.056","0.0481","","","0.1371","0.1424","","","","","","1.072","","","","has coordinates","293979","2024-08-06","22:02:20",""
"2312594","7.3659","0.0002","7.3659","0.0002","32.2318","0.0018","90","","90","","90","","1748.78","0.12","296","2","296","2","","","","","","","","5","P 41 2 2","P 4w 2c","91","","","","- Ca5.79 K0.72 Na1.71 O19 Si6 -","- Ca5.786 K0.717 Na1.714 O19 Si6 -","- Ca23.144 K2.868 Na6.856 O76 Si24 -","4","0.5","DK5130","Kahlenberg, Volker; Krüger, Hannes; Garber, Sonja; Krüger, Biljana; Libowitzky, Eugen; Kröll, Stefanie; Hofer, Thomas S.; Gallmetzer, Josef M.; Purtscher, Felix R. S.","K<sub>0.72</sub>Na<sub>1.71</sub>Ca<sub>5.79</sub>Si<sub>6</sub>O<sub>19</sub> - the first oligosilicate based on [Si<sub>6</sub>O<sub>19</sub>]-hexamers and its stability compared to cyclosilicates.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","5","","","10.1107/S2052520624007352","","x-ray","0.71073","MoKα","","0.0261","0.0237","","","0.058","0.0591","","","","","","1.114","","","","has coordinates","294337","2024-09-03","01:56:36",""
"2312595","13.4299","0.0022","12.4338","0.0022","14.4959","0.0024","90","","111.519","0.008","90","","2251.9","0.7","100","2","100","2","","","","","","","synthesized by authors, see text","5","P 1 21/c 1","-P 2ybc","14","[(Bg)(HV10O285-)]0.4/[(HGU+)(HV10O286-)]0.6(H2Met2+)2(H3O+) Octahydrate","imidodicarbonimidic diamide bis(dihydro-3-(diaminomethylidene)-1,1-dimethylguanidine) bis(μ~6~-oxo)-tetrakis(μ~3~-oxo)-tetradecakis(μ~2~-oxo)-octa-oxo- deca-vanadium(V) octahydrate","","- C10 H53 N14.4 O37.6 V10 -","- C10 H49.4 N14.4 O37.6 V10 -","- C20 H98.8 N28.8 O75.2 V20 -","2","0.5","","Chatkon, Aungkana; Haller, Kenneth J.; Haller, Joseph P.","Substitutional/positional disorder of biguanide and guanylurea in the structure of a decavanadate complex [(Bg)(HV<sub>10</sub>O<sub>28</sub><sup>5-</sup>)]<sub>0.4</sub>[(HGU<sup>+</sup>)(V<sub>10</sub>O<sub>28</sub><sup>6-</sup>)]<sub>0.6</sub>(H<sub>2</sub>Met<sup>2+</sup>)<sub>2</sub>(H<sub>3</sub>O<sup>+</sup>)·8H<sub>2</sub>O.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","5","","","10.1107/S2052520624006929","","","0.71073","MoKα","","0.0378","0.0278","","","0.0676","0.0723","","","","","","1.025","","","","has coordinates,has disorder,has Fobs","294338","2024-09-03","01:57:17",""
"2312623","8.6226","0.0003","8.9645","0.0003","12.8206","0.0005","81.491","0.003","71.357","0.003","65.064","0.004","851.36","0.06","150","2","150","","","","","","","","","6","P -1","-P 1","2","","","","- C6 H28 Co N6 O8.5 V2 -","- C6 H28 Co N6 O8.5 V2 -","- C12 H56 Co2 N12 O17 V4 -","2","1","","Vosegaard, Emilie Skytte; Mamakhel, Mohammad Aref Hasen; Parmar, Vijay Singh; Bertelsen, Andreas Dueholm; Iversen, Bo Brummerstedt","Synthesis and characterization of an organic-inorganic hybrid crystal: 2[Co(en)<sub>3</sub>](V<sub>4</sub>O<sub>13</sub>)·4H<sub>2</sub>O.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","5","","","10.1107/S2052520624007509","","x-ray","0.71073","MoKα","","0.029","0.0272","","","0.0717","0.0727","","","","","","1.057","","","","has coordinates","294600","2024-09-06","01:41:54",""
"2312624","6.9525","0.0018","6.9525","0.0018","4.1962","0.0016","90","","90","","90","","202.83","0.11","293","2","293","2","","","","","","","","4","P 4/m b m","-P 4 2ab","127","","","","- C Mo Si2 Y2 -","- C Mo Si2 Y2 -","- C2 Mo2 Si4 Y4 -","2","0.125","","Vernière, Anne; Diop, Léopold V B; Sarr, Ibrahima; Schweitzer, Thierry; Malaman, Bernard","Crystal structure of new quaternary intermetallic compounds R<sub>2</sub>MoSi<sub>2</sub>C (R = Y, Gd).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","5","","","10.1107/S2052520624007017","","","0.71073","MoKα","","0.0323","0.0258","","","0.057","0.0589","","","","","","1.194","","","","has coordinates,has Fobs","294894","2024-09-26","01:48:38",""
"2312625","6.9945","0.0016","6.9945","0.0016","4.202","0.0014","90","","90","","90","","205.57","0.1","293","2","293","2","","","","","","","","4","P 4/m b m","-P 4 2ab","127","","","","- C Gd2 Mo Si2 -","- C Gd2 Mo Si2 -","- C2 Gd4 Mo2 Si4 -","2","0.125","","Vernière, Anne; Diop, Léopold V B; Sarr, Ibrahima; Schweitzer, Thierry; Malaman, Bernard","Crystal structure of new quaternary intermetallic compounds R<sub>2</sub>MoSi<sub>2</sub>C (R = Y, Gd).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","5","","","10.1107/S2052520624007017","","","0.71073","MoKα","","0.0209","0.0191","","","0.0371","0.0378","","","","","","1.133","","","","has coordinates,has Fobs","294894","2024-09-26","01:48:39",""
"2312626","6.0132","0.0006","6.0132","0.0006","6.513","0.0009","90","","90","","120","","203.95","0.04","100","","100","","","","","","","","","3","P 63/m","-P 6c","176","","Thiophosgene","","- C Cl2 S -","- C Cl2.0001 S0.9999 -","- C2 Cl4.0002 S1.9998 -","2","0.166667","","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","5","","","10.1107/S2052520624007583","","x-ray","1.54186","CuKα","K-L~2,3~","0.0595","0.0564","","","0.1343","0.1414","","","","","","1.191","","","","has coordinates","294895","2024-09-26","01:50:20",""
"2312627","5.947142","0.00002","5.947142","","6.236672","0.000026","90","","90","","120","","191.029","0.001","20","","20","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","5","","","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.06397","","0.99","","","","","","","has coordinates","294895","2024-09-26","01:50:33",""
"2312628","5.948306","0.00002","5.948306","","6.241408","0.000026","90","","90","","120","","191.249","0.001","30","","30","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","5","","","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.07782","","0.99","","","","","","","has coordinates","294895","2024-09-26","01:50:45",""
"2312629","5.94993","0.00002","5.94993","","6.248669","0.000027","90","","90","","120","","191.576","0.001","40","","40","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","5","","","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.06339","","0.99","","","","","","","has coordinates","294895","2024-09-26","01:50:57",""
"2312630","5.951973","0.000012","5.951973","","6.257723","0.000015","90","","90","","120","","191.986","0.0006","50","","50","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","5","","","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.07479","","1.19","","","","","","","has coordinates","294895","2024-09-26","01:51:07",""
"2312631","5.954232","0.000021","5.954232","","6.268135","0.000029","90","","90","","120","","192.451","0.0011","60","","60","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","5","","","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.07857","","0.99","","","","","","","has coordinates","294895","2024-09-26","01:51:08",""
"2312632","5.956673","0.000022","5.956673","","6.279521","0.00003","90","","90","","120","","192.959","0.0012","70","","70","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","5","","","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.09428","","0.98","","","","","","","has coordinates","294895","2024-09-26","01:51:09",""
"2312633","5.959287","0.000022","5.959287","","6.291645","0.000031","90","","90","","120","","193.501","0.0012","80","","80","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","5","","","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.0941","","0.98","","","","","","","has coordinates","294895","2024-09-26","01:51:10",""
"2312634","5.961975","0.000023","5.961975","","6.304428","0.000031","90","","90","","120","","194.069","0.0012","90","","90","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","5","","","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.10944","","0.99","","","","","","","has coordinates","294895","2024-09-26","01:51:10",""
"2312635","5.964911","0.000013","5.964911","","6.317775","0.000018","90","","90","","120","","194.672","0.0007","100","","100","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","5","","","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.10327","","1.16","","","","","","","has coordinates","294895","2024-09-26","01:51:11",""
"2312636","5.967823","0.000025","5.967823","","6.331802","0.000035","90","","90","","120","","195.294","0.0014","110","","110","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","5","","","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.13634","","0.99","","","","","","","has coordinates","294895","2024-09-26","01:51:11",""
"2312637","5.970876","0.000023","5.970876","","6.346393","0.000032","90","","90","","120","","195.945","0.0012","120","","120","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","5","","","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.1376","","1.01","","","","","","","has coordinates","294895","2024-09-26","01:51:11",""
"2312638","5.973921","0.000022","5.973921","","6.361643","0.000032","90","","90","","120","","196.616","0.0012","130","","130","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","5","","","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.16635","","1.01","","","","","","","has coordinates","294895","2024-09-26","01:51:12",""
"2312639","5.977085","0.000023","5.977085","","6.377402","0.000032","90","","90","","120","","197.312","0.0012","140","","140","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","5","","","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.16032","","1.01","","","","","","","has coordinates","294895","2024-09-26","01:51:14",""
"2312640","5.98029","0.000013","5.98029","","6.393824","0.000018","90","","90","","120","","198.032","0.0007","150","","150","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","5","","","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.16813","","1.26","","","","","","","has coordinates","294895","2024-09-26","01:51:14",""
"2312641","5.983549","0.000023","5.983549","","6.410593","0.000033","90","","90","","120","","198.768","0.0013","160","","160","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","5","","","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.21184","","1.02","","","","","","","has coordinates","294895","2024-09-26","01:51:14",""
"2312642","5.986904","0.000024","5.986904","","6.42811","0.000034","90","","90","","120","","199.535","0.0013","170","","170","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","5","","","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.20657","","1.01","","","","","","","has coordinates","294895","2024-09-26","01:51:15",""
"2312643","5.990647","0.000024","5.990647","","6.446911","0.000035","90","","90","","120","","200.369","0.0014","180","","180","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","5","","","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.19772","","1","","","","","","","has coordinates","294895","2024-09-26","01:51:15",""
"2312644","5.994491","0.000024","5.994491","","6.46654","0.00004","90","","90","","120","","201.237","0.0015","190","","190","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","5","","","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.23554","","0.99","","","","","","","has coordinates","294895","2024-09-26","01:51:15",""
"2312645","5.998426","0.000014","5.998426","","6.487189","0.000021","90","","90","","120","","202.144","0.0008","200","","200","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","5","","","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.20388","","1.22","","","","","","","has coordinates","294895","2024-09-26","01:51:15",""
"2312646","6.0025","0.000025","6.0025","","6.50883","0.00004","90","","90","","120","","203.094","0.0015","210","","210","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","5","","","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.26668","","1.03","","","","","","","has coordinates","294895","2024-09-26","01:51:15",""
"2312647","6.006775","0.000028","6.006775","","6.53172","0.00004","90","","90","","120","","204.099","0.0016","220","","220","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","5","","","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.2878","","1.02","","","","","","","has coordinates","294895","2024-09-26","01:51:15",""
"2312648","6.011293","0.000031","6.011293","","6.55562","0.00005","90","","90","","120","","205.154","0.0019","230","","230","","","","","","","","Sigma Aldrich 115150","3","P 63/m","-P 6c","176","thiophosgene","carbonothioyl dichloride","","- C Cl2 S -","- C Cl2.00001 S0.99999 -","- C2 Cl4.00002 S1.99998 -","2","0.166667","","Tambornino, Frank; Ringelband, Sven; Parker, Stewart F.; Howard, Christopher M.; Fortes, Dominic","A comprehensive characterization of thiophosgene in the solid state.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","5","","","10.1107/S2052520624007583","powder diffraction","neutron","","white-beam","","","","","","","","0.35552","","1.02","","","","","","","has coordinates","294895","2024-09-26","01:51:15",""
"2312665","34.434","0.006","3.41097","0.0001","28.253","0.009","90","","126.49","0.04","90","","2667.9","1.7","293","","293","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate","","- C10 H2 K2 N10 O4 -","- C10 H2 K2 N10 O4 -","- C80 H16 K16 N80 O32 -","8","1","DK5131","Gaydamaka, A. A.; Rashchenko, S. V.","Crystal structure of the incommensurate modulated high-pressure phase of the potassium guaninate monohydrate.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2024","80","6","","","10.1107/S2052520624008710","","x-ray","0.71073","MoKα","","0.2868","0.2119","","","0.3762","0.3914","","","","7.9005","7.9005","6.1716","","","","has coordinates,has Fobs","295501","2024-10-16","01:52:02",""