# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-24T13:42:56+01:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Acta Crystallographica Section B') AND volume = 73 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
"2020711","9.3964","0.0001","9.3964","0.0001","9.3964","0.0001","90","","90","","90","","829.63","0.015","296","2","296","2","","","","","","","","4","F m -3 m","-F 4 2 3","225","ammonium hexafluoroaluminate","ammonium heptafluorohafnate","","- F7 H12 Hf N3 -","- F6.9984 H11.9976 Hf N3 -","- F27.9936 H47.9904 Hf4 N12 -","4","0.0208333","","Udovenko, Anatoly A.; Karabtsov, Alexander A.; Laptash, Natalia M.","Crystallographic features of ammonium fluoroelpasolites: dynamic orientational disorder in crystals of (NH~4~)~3~HfF~7~ and (NH~4~)~3~Ti(O~2~)F~5~","Acta Crystallographica Section B","2017","73","1","1","9","10.1107/S2052520616017534","","","0.71073","MoKα","","0.009","0.009","","","0.0187","0.0187","","","","","","1.193","","","","has coordinates,has Fobs","191417","2020-10-21","18:00:00",""
"2020712","9.2327","0.0001","9.2327","0.0001","9.2327","0.0001","90","","90","","90","","787.021","0.015","296","2","296","2","","","","","","","","5","F m -3 m","-F 4 2 3","225","pentafluorooxotitanium","pentafluorooxotitanium","","- F5 H12 N3 O2 Ti -","- F4.9992 H11.9976 N3 O1.9992 Ti -","- F19.9968 H47.9904 N12 O7.9968 Ti4 -","4","0.0208333","","Udovenko, Anatoly A.; Karabtsov, Alexander A.; Laptash, Natalia M.","Crystallographic features of ammonium fluoroelpasolites: dynamic orientational disorder in crystals of (NH~4~)~3~HfF~7~ and (NH~4~)~3~Ti(O~2~)F~5~","Acta Crystallographica Section B","2017","73","1","1","9","10.1107/S2052520616017534","","","0.71073","MoKα","","0.014","0.014","","","0.04","0.04","","","","","","1.032","","","","has coordinates,has Fobs","191417","2020-10-21","18:00:00",""
"2020744","9.7681","0.0007","10.5358","0.0007","10.574","0.0008","90","","114.134","0.004","90","","993.1","0.13","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C12 H9 F N2 O -","- C12 H9 F N2 O -","- C48 H36 F4 N8 O4 -","4","1","AO5019","Sirohiwal, Abhishek; Hathwar, Venkatesha R.; Dey, Dhananjay; Regunathan, Roshni; Chopra, Deepak","Characterization of fluorine-centred `F...O' σ-hole interactions in the solid state","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","2","","","10.1107/S2052520616017492","","","0.71073","MoKα","","0.0869","0.0564","","","0.1436","0.1609","","","","","","1.112","","","","has coordinates,has Fobs","194250","2020-10-21","18:00:00",""
"2021884","17.856","0.008","5.008","0.003","10.264","0.013","90","","106.46","0.05","90","","880.2","1.3","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- H3.94 Li N0.984 O4 S Yb0.005 -","- H3.938 Li N0.9845 O4 S Yb0.00525 -","- H31.504 Li8 N7.876 O32 S8 Yb0.042 -","8","2","YB5013","Sabalisck, N. P.; Guzmán-Afonso, C.; González-Silgo, C.; Torres, M. E.; Pasán, J.; del-Castillo, J.; Ramos-Hernández, D.; Hernández-Suárez, A.; Mestres, L.","Structures and thermal stability of the α-LiNH4SO4 polytypes doped with Er3+ and Yb3+","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","1","122","","10.1107/S2052520616019028","","","0.71073","MoKα","","0.0671","0.0535","","","0.1354","0.1434","","","","","","1.173","","","","has coordinates","246089","2020-10-21","18:00:00",""
"2021885","10.177","0.015","5.106","0.004","34.234","0.016","90","","90.2","0.1","90","","1779","3","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- H3.843 Li N0.961 O4 S Yb0.013 -","- Li N0.961 O4 S Yb0.01305 -","- Li16 N15.376 O64 S16 Yb0.2088 -","16","4","","Sabalisck, N. P.; Guzmán-Afonso, C.; González-Silgo, C.; Torres, M. E.; Pasán, J.; del-Castillo, J.; Ramos-Hernández, D.; Hernández-Suárez, A.; Mestres, L.","Structures and thermal stability of the α-LiNH4SO4 polytypes doped with Er3+ and Yb3+","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","1","122","","10.1107/S2052520616019028","","","0.71073","MoKα","","0.1029","0.0603","","","0.1333","0.1632","","","","","","1.197","","","","has coordinates","246089","2020-10-21","18:00:00",""
"2021886","9.0522","0.0004","9.0522","0.0004","9.0522","0.0004","90","","90","","90","","741.76","0.06","365","2","365","2","","","","","","","","5","F m -3 m","-F 4 2 3","225","pentafluorooxovanadium","pentafluorooxovanadium","","- F5 H12 N3 O V -","- F6.0006 H11.9976 N3 V0.9996 -","- F24.0024 H47.9904 N12 V3.9984 -","4","0.0208333","","Udovenko, Anatoly A.; Pogoreltsev, Evgeny I.; Marchenko, Yuri V.; Laptash, Natalia M.","Orientational disorder and phase transitions in ammonium oxofluorovanadates, (NH4)3VOF5 and (NH4)3VO2F4","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1085","","10.1107/S2052520617012422","","","0.71073","MoKα","","0.0265","0.0247","","","0.0955","0.0993","","","","","","1.007","","","","has coordinates","246112","2020-10-21","18:00:00",""
"2021887","6.2986","0.0003","9.1638","0.0004","18.9044","0.0008","90","","90","","90","","1091.15","0.08","296","2","296","2","","","","","","","","5","I m m m","-I 2 2","71","pentafluorooxovanadium","pentafluorooxovanadium","","- F5 H12 N3 O V -","- F6 N3 V -","- F36 N18 V6 -","6","0.375","","Udovenko, Anatoly A.; Pogoreltsev, Evgeny I.; Marchenko, Yuri V.; Laptash, Natalia M.","Orientational disorder and phase transitions in ammonium oxofluorovanadates, (NH4)3VOF5 and (NH4)3VO2F4","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1085","","10.1107/S2052520617012422","","","0.71073","MoKα","","0.0526","0.0462","","","0.1356","0.1416","","","","","","1.001","","","","has coordinates","246112","2020-10-21","18:00:00",""
"2021888","6.2738","0.0003","9.1388","0.0004","18.8424","0.0008","90","","90","","90","","1080.33","0.08","296","2","296","2","","","","","","","","5","I 2 2 2","I 2 2","23","tetrafluorodioxovanadium","tetrafluorodioxovanadium","","- F4 H12 N3 O2 V -","- F6 N3 V -","- F36 N18 V6 -","6","0.75","","Udovenko, Anatoly A.; Pogoreltsev, Evgeny I.; Marchenko, Yuri V.; Laptash, Natalia M.","Orientational disorder and phase transitions in ammonium oxofluorovanadates, (NH4)3VOF5 and (NH4)3VO2F4","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1085","","10.1107/S2052520617012422","","","0.71073","MoKα","","0.0507","0.0443","","","0.1307","0.1386","","","","","","0.979","","","","has coordinates","246112","2020-10-21","18:00:00",""
"2021889","7.763","0.002","5.3386","0.001","11.875","0.002","90","","92.64","0.02","90","","491.62","0.18","295","","295","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- B2 O5 Sr2 -","- B2 O5 Sr2 -","- B8 O20 Sr8 -","4","1","DQ5023","Volkov, Sergey; Dušek, Michal; Bubnova, Rimma; Krzhizhanovskaya, Maria; Ugolkov, Valery; Obozova, Ekaterina; Filatov, Stanislav","Orientational order-disorder γ ↔ β ↔ α′ ↔ α phase transitions in Sr2B2O5 pyroborate and crystal structures of β and α phases","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1056","","10.1107/S2052520617012689","","x-ray","0.71069","MoKα","","0.0403","0.0314","","","0.033","0.0352","","","","1.2","1.2","1.17","","","","has coordinates","246113","2020-10-21","18:00:00",""
"2021890","3.882","0.002","5.3386","0.001","11.875","0.002","90","","92.64","0.02","90","","245.84","0.14","295","","295","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- B2 O5 Sr2 -","- B2 O5 Sr2 -","- B4 O10 Sr4 -","2","0.5","DQ5023","Volkov, Sergey; Dušek, Michal; Bubnova, Rimma; Krzhizhanovskaya, Maria; Ugolkov, Valery; Obozova, Ekaterina; Filatov, Stanislav","Orientational order-disorder γ ↔ β ↔ α′ ↔ α phase transitions in Sr2B2O5 pyroborate and crystal structures of β and α phases","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1056","","10.1107/S2052520617012689","","x-ray","0.71069","MoKα","","0.0404","0.0314","","","0.0331","0.0353","","","","1.2","1.2","1.17","","","","has coordinates","246113","2020-10-21","18:00:00",""
"2021891","9.4662","0.0011","13.2754","0.0007","11.8671","0.0016","88.815","0.011","91.651","0.011","91.473","0.011","1489.9","0.3","583","","295","","","","","","","","","3","P -1","-P 1","2","","","","- B2 O5 Sr2 -","- B2 O5 Sr2 -","- B24 O60 Sr24 -","12","6","DQ5023","Volkov, Sergey; Dušek, Michal; Bubnova, Rimma; Krzhizhanovskaya, Maria; Ugolkov, Valery; Obozova, Ekaterina; Filatov, Stanislav","Orientational order-disorder γ ↔ β ↔ α′ ↔ α phase transitions in Sr2B2O5 pyroborate and crystal structures of β and α phases","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1056","","10.1107/S2052520617012689","","x-ray","0.71073","MoKα","","0.1299","0.04","","","0.0402","0.0582","","","","1.22","1.22","1.12","","","","has coordinates","246113","2020-10-21","18:00:00",""
"2021892","3.9001","0.0011","5.3685","0.0007","11.8671","0.0016","89.994","0.011","92.008","0.011","90.038","0.011","248.32","0.08","583","","295","","","","","","","","","3","P -1","-P 1","2","","","","- B2 O5 Sr2 -","- B2 O5 Sr2 -","- B4 O10 Sr4 -","2","1","DQ5023","Volkov, Sergey; Dušek, Michal; Bubnova, Rimma; Krzhizhanovskaya, Maria; Ugolkov, Valery; Obozova, Ekaterina; Filatov, Stanislav","Orientational order-disorder γ ↔ β ↔ α′ ↔ α phase transitions in Sr2B2O5 pyroborate and crystal structures of β and α phases","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1056","","10.1107/S2052520617012689","","x-ray","0.71073","MoKα","","0.1317","0.0412","","","0.0423","0.0601","","","","1.26","1.26","1.15","","","","has coordinates","246113","2020-10-21","18:00:00",""
"2021893","3.9125","","5.3699","","11.8732","","90","","91.849","","90","","249.323","","668","","295","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- B2 O5 Sr2 -","- B2 O5 Sr2 -","- B4 O10 Sr4 -","2","0.5","DQ5023","Volkov, Sergey; Dušek, Michal; Bubnova, Rimma; Krzhizhanovskaya, Maria; Ugolkov, Valery; Obozova, Ekaterina; Filatov, Stanislav","Orientational order-disorder γ ↔ β ↔ α′ ↔ α phase transitions in Sr2B2O5 pyroborate and crystal structures of β and α phases","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1056","","10.1107/S2052520617012689","","x-ray","0.71073","MoKα","","0.0443","0.0299","","","0.0306","0.0355","","","","1.22","1.22","1.25","","","","has coordinates","246113","2020-10-21","18:00:00",""
"2021894","15.7531","0.00005","15.7531","0.00005","15.7531","0.00005","90","","90","","90","","3909.29","0.02","295","","295","","","","","","","","","3","I m -3","-I 2 2 3","204","","","","- Cd113.75 Mg31.37 Yb24 -","- Cd113.75 Mg31.3744 Yb24.01 -","- Cd113.75 Mg31.3744 Yb24.01 -","1","0.0208333","","Yamada, Tsunetomo; Takakura, Hiroyuki; de Boissieu, Marc; Tsai, An-Pang","Atomic structures of ternary Yb‒Cd‒Mg icosahedral quasicrystals and a 1/1 approximant","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1125","","10.1107/S2052520617013270","","x-ray","0.71073","MoKα","","0.032","0.0295","","","0.0686","0.0698","","","","","","1.174","","","","has coordinates","246114","2020-10-21","18:00:00",""
"2021895","11.3457","0.0012","3.8195","0.0005","6.9699","0.0008","90","","100.359","0.011","90","","297.12","0.06","150","","150","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- O5 Rb2 Ti2 -","- O5 Rb2 Ti2 -","- O10 Rb4 Ti4 -","2","0.25","","Federicci, Rémi; Baptiste, Benoit; Finocchi, Fabio; Popa, Florin; Brohan, Luc; Béneut, Keevin; Giura, Paola; Rousse, Gwenaëlle; Descamps-Mandine, Armel; Douillard, Thierry; Shukla, Abhay; Leridon, Brigitte","The crystal structure of Rb2Ti2O5","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1142","","10.1107/S2052520617013646","","x-ray","0.71073","MoKα","","0.0537","0.0499","","","0.131","0.1342","","","","","","1.109","","","","has coordinates","246115","2020-10-21","18:00:00",""
"2021896","11.337","0.0013","3.8244","0.0005","6.9946","0.0008","90","","100.308","0.012","90","","298.37","0.06","293","2","293","2","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- O5 Rb2 Ti2 -","- O5 Rb2 Ti2 -","- O10 Rb4 Ti4 -","2","0.25","","Federicci, Rémi; Baptiste, Benoit; Finocchi, Fabio; Popa, Florin; Brohan, Luc; Béneut, Keevin; Giura, Paola; Rousse, Gwenaëlle; Descamps-Mandine, Armel; Douillard, Thierry; Shukla, Abhay; Leridon, Brigitte","The crystal structure of Rb2Ti2O5","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1142","","10.1107/S2052520617013646","","x-ray","0.71073","MoKα","","0.0293","0.0279","","","0.0714","0.0725","","","","","","1.173","","","","has coordinates","246115","2020-10-21","18:00:00",""
"2021897","11.3419","0.0012","3.8198","0.0005","7.0103","0.0008","90","","100.298","0.011","90","","298.82","0.06","400","","400","","","","","","","","","3","C 1 2/m 1","-C 2y","12","","","","- O5 Rb2 Ti2 -","- O5 Rb2 Ti2 -","- O10 Rb4 Ti4 -","2","0.25","","Federicci, Rémi; Baptiste, Benoit; Finocchi, Fabio; Popa, Florin; Brohan, Luc; Béneut, Keevin; Giura, Paola; Rousse, Gwenaëlle; Descamps-Mandine, Armel; Douillard, Thierry; Shukla, Abhay; Leridon, Brigitte","The crystal structure of Rb2Ti2O5","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1142","","10.1107/S2052520617013646","","x-ray","0.71073","MoKα","","0.04","0.0353","","","0.0893","0.0918","","","","","","1.081","","","","has coordinates","246115","2020-10-21","18:00:00",""
"2021898","20.6578","0.0006","8.922","0.0002","13.9144","0.0005","90","","129.181","0.001","90","","1987.92","0.11","290","","290","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(1+) hydrogen trioxofluorophosphate(1-) (0.73) : 2,4,6-triaminopyrimidinium(2+) trioxofluorophosphate(2-) (0.27) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.059","0.0377","","","0.0819","0.0861","","","","2.04","2.04","1.83","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021899","20.6416","0.0007","8.9068","0.0002","13.9075","0.0005","90","","129.118","0.001","90","","1983.77","0.11","280","","280","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(1+) hydrogen trioxofluorophosphate(1-) (0.70) : 2,4,6-triaminopyrimidinium(2+) trioxofluorophosphate(2-) (0.30) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0536","0.0356","","","0.083","0.0866","","","","2.15","2.15","1.93","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021900","20.6339","0.0007","8.8975","0.0002","13.9054","0.0004","90","","129.096","0.001","90","","1981.28","0.1","270","","270","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(1+) hydrogen trioxofluorophosphate(1-) (0.67) : 2,4,6-triaminopyrimidinium(2+) trioxofluorophosphate(2-) (0.33) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0484","0.0345","","","0.0802","0.0824","","","","2.23","2.23","2.02","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021901","20.6096","0.0007","8.8814","0.0003","13.8865","0.0004","90","","129.047","0.001","90","","1974.05","0.11","260","","260","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(1+) hydrogen trioxofluorophosphate(1-) (0.61) : 2,4,6-triaminopyrimidinium(2+) trioxofluorophosphate(2-) (0.39) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.041","0.0333","","","0.0819","0.0837","","","","2.49","2.49","2.33","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021902","20.5877","0.0006","8.8673","0.0002","13.8912","0.0004","90","","128.997","0.001","90","","1970.88","0.1","250","","250","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(1+) hydrogen trioxofluorophosphate(1-) (0.60) : 2,4,6-triaminopyrimidinium(2+) trioxofluorophosphate(2-) (0.40) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0477","0.0344","","","0.0766","0.0788","","","","2.09","2.09","1.91","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021903","20.5748","0.0007","8.853","0.0003","13.8869","0.0009","90","","128.962","0.001","90","","1966.83","0.16","240","","240","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","(2,4,6-triaminopyrimidinium(1+)) hydrogen trioxofluorophosphate(1-) (0.64) : (2,4,6-triaminopyrimidinium(2+)) trioxofluorophosphate(2-) (0.36) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0537","0.0352","","","0.0778","0.0816","","","","1.99","1.99","1.8","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021904","20.5719","0.0006","8.8396","0.0002","13.9003","0.0004","90","","128.924","0.001","90","","1966.53","0.1","230","","230","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(1+) hydrogen trioxofluorophosphate(1-) (0.59) : 2,4,6-triaminopyrimidinium(2+) trioxofluorophosphate(2-) (0.41) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0455","0.0339","","","0.08","0.0823","","","","2.17","2.17","2","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021905","20.5473","0.0007","8.8249","0.0002","13.8851","0.0005","90","","128.914","0.001","90","","1959.04","0.11","220","","220","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(1+) hydrogen trioxofluorophosphate(1-) (0.56) : 2,4,6-triaminopyrimidinium(2+) trioxofluorophosphate(2-) (0.44) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1–x trioxofluorophosphate(2–)1–x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0462","0.0337","","","0.0767","0.079","","","","2.12","2.12","1.93","","","","has coordinates","287890","2023-11-30","15:26:28",""
"2021906","20.5418","0.0007","8.812","0.0002","13.8845","0.0009","90","","128.89","0.001","90","","1956.23","0.15","210","","210","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(2+) trioxofluorophosphate(2-) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0433","0.0329","","","0.0772","0.0796","","","","2.17","2.17","2.02","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021907","20.5237","0.0006","8.8033","0.0002","13.8813","0.0004","90","","128.85","0.001","90","","1953.22","0.1","200","","200","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(2+) fluorophosphonate(2-) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0331","0.0289","","","0.0757","0.0768","","","","2.56","2.56","2.45","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021908","20.5134","0.0006","8.7963","0.0002","13.8768","0.0004","90","","128.806","0.001","90","","1951.27","0.1","190","","190","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(2+) fluorophosphonate(2-) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.042","0.0323","","","0.0786","0.0808","","","","2.18","2.18","2.04","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021909","20.4891","0.0006","8.7848","0.0002","13.8632","0.0004","90","","128.781","0.001","90","","1945.18","0.1","180","","180","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(2+) fluorophosphonate(2-) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0451","0.0339","","","0.0775","0.0798","","","","2.11","2.11","1.97","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021910","20.5006","0.0007","8.7803","0.0002","13.8618","0.0005","90","","128.797","0.001","90","","1944.64","0.11","170","","170","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(2+) fluorophosphonate(2-) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0393","0.031","","","0.0743","0.0763","","","","2.13","2.13","2","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021911","20.4756","0.0007","8.7798","0.0003","13.8428","0.0005","90","","128.764","0.001","90","","1940.4","0.12","160","","160","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(2+) fluorophosphonate(2-) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0425","0.0315","","","0.0772","0.0795","","","","2.11","2.11","1.95","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021912","20.463","0.0006","8.7767","0.0002","13.8368","0.0005","90","","128.717","0.001","90","","1938.95","0.1","150","","150","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(2+) fluorophosphonate(2-) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0387","0.0305","","","0.0782","0.0802","","","","2.21","2.21","2.07","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2021913","20.4273","0.0006","8.7714","0.0002","13.7988","0.0007","90","","128.623","0.001","90","","1931.62","0.12","100","","100","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2,4,6-triaminopyrimidinium(2+) fluorophosphonate(2-) monohydrate","","- C4 H11 F N5 O4 P -","- C4 H11 F N5 O4 P -","- C32 H88 F8 N40 O32 P8 -","8","1","","Matulková, Irena; Fábry, Jan; Němec, Ivan; Císařová, Ivana; Vaněk, Přemysl","Migrating hydrogen in 2,4,6-triaminopyrimidinium(1+) x hydrogen trioxofluorophosphate(−) x monohydrate/2,4,6-triaminopyrimidinium(2+)1‒x trioxofluorophosphate(2‒)1‒x monohydrate (0.0 < x < 0.73) with changing temperature","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2017","73","6","1114","","10.1107/S2052520617014007","","x-ray","0.71073","MoKα","","0.0326","0.0279","","","0.0733","0.0744","","","","2.26","2.26","2.16","","","","has coordinates","246117","2020-10-21","18:00:00",""
"2108027","9.61865","0.00009","5.03554","0.00003","13.75158","0.00013","90","","162.404","0.0003","90","","201.349","0.004","293","","293","","","","","","","","","2","C 1 2/c 1","-C 2yc","15","hematite","","","- Fe2 O3 -","- Fe2 O3 -","- Fe8 O12 -","4","0.5","DQ5016","Fabrykiewicz, P.; Stekiel, M.; Sosnowska, I.; Przeniosło, R.","Deformations of the α-Fe~2~O~3~ rhombohedral lattice across the Néel temperature","Acta Crystallographica Section B","2017","73","1","27","32","10.1107/S2052520616017935","powder diffraction","x-ray","0.40086","synchrotron","","0.0317","0.021","","0.0316","0.0294","","","","1.37","","","","","","","has coordinates,has Fobs","191415","2020-10-21","18:00:00",""
"2108028","9.6892","0.00008","5.08737","0.00002","13.84868","0.00011","90","","162.351","0.0002","90","","206.967","0.003","1053","","1053","","","","","","","","","2","C 1 2/c 1","-C 2yc","15","hematite","","","- Fe2 O3 -","- Fe2 O3 -","- Fe8 O12 -","4","0.5","DQ5016","Fabrykiewicz, P.; Stekiel, M.; Sosnowska, I.; Przeniosło, R.","Deformations of the α-Fe~2~O~3~ rhombohedral lattice across the Néel temperature","Acta Crystallographica Section B","2017","73","1","27","32","10.1107/S2052520616017935","powder diffraction","x-ray","0.40086","synchrotron","","0.0441","0.0312","","0.0404","0.0392","","","","1.49","","","","","","","has coordinates,has Fobs","191415","2020-10-21","18:00:00",""
"2108029","7.9104","0.0009","13.8794","0.0001","7.931","0.0001","90","","114.606","0.006","90","","791.69","0.1","100","2","100.15","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","metformin hydrochloride","","","- C4 H12 Cl N5 -","- C4 H12 Cl N5 -","- C16 H48 Cl4 N20 -","4","1","PI5029","Niranjana Devi, Rajendran; Jelsch, Christian; Israel, Samuel; Aubert, Emmanuel; Anzline, Chellam; Hosamani, Amar A.","Charge density analysis of metformin chloride, a biguanide anti-hyperglycemic agent","Acta Crystallographica Section B","2017","73","1","10","22","10.1107/S2052520616017844","","","0.71073","MoKα","","0.0326","0.0226","","","0.0404","0.0422","","","","","","0.91","","","","has coordinates,has Fobs","191416","2020-10-21","18:00:00",""
"2108030","15.7522","0.0005","22.3326","0.0007","15.5213","0.0005","90","","90","","90","","5460.2","0.3","200","2","200","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C22 H24 Br F3 I3 N -","- C22 H24 Br F3 I3 N -","- C176 H192 Br8 F24 I24 N8 -","8","1","XM5005","Szell, Patrick M. J.; Gabidullin, Bulat; Bryce, David L.","1,3,5-Tri(iodoethynyl)-2,4,6-trifluorobenzene: halogen-bonded frameworks and NMR spectroscopic analysis","Acta Crystallographica Section B","2017","73","2","","","10.1107/S2052520617000944","","","0.71073","MoKα","","0.0986","0.0834","","","0.1767","0.1827","","","","","","1.216","","","","has coordinates,has disorder,has Fobs","194251","2020-10-21","18:00:00",""
"2108031","31.434","0.004","14.8275","0.0019","26.724","0.004","90","","116.034","0.007","90","","11192","3","200","2","200","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C22 H24 Br F3 I3 N -","- C22 H24 Br F3 I3 N -","- C352 H384 Br16 F48 I48 N16 -","16","2","XM5005","Szell, Patrick M. J.; Gabidullin, Bulat; Bryce, David L.","1,3,5-Tri(iodoethynyl)-2,4,6-trifluorobenzene: halogen-bonded frameworks and NMR spectroscopic analysis","Acta Crystallographica Section B","2017","73","2","","","10.1107/S2052520617000944","","","0.71073","MoKα","","0.122","0.0494","","","0.1105","0.1378","","","","","","1.017","","","","has coordinates,has disorder,has Fobs","194251","2020-10-21","18:00:00",""
"2108032","10.6026","0.0012","16.3599","0.0019","30.679","0.004","90","","97.626","0.005","90","","5274.4","1.1","200","2","200","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C47 H24 Br F6 I6 N2 P -","- C47 H24 Br F6 I6 N2 P -","- C188 H96 Br4 F24 I24 N8 P4 -","4","0.5","XM5005","Szell, Patrick M. J.; Gabidullin, Bulat; Bryce, David L.","1,3,5-Tri(iodoethynyl)-2,4,6-trifluorobenzene: halogen-bonded frameworks and NMR spectroscopic analysis","Acta Crystallographica Section B","2017","73","2","","","10.1107/S2052520617000944","","","0.71073","MoKα","","0.1636","0.1406","","","0.3706","0.3836","","","","","","1.058","","","","has coordinates,has disorder,has Fobs","194251","2020-10-21","18:00:00",""
"2108033","22.3941","0.0015","22.3941","0.0015","22.3941","0.0015","90","","90","","90","","11230.5","1.3","200","2","200","2","","","","","","","","6","P a -3","-P 2ac 2ab 3","205","","","","- C88 H40 Br2 F12 I12 P2 -","- C87.996 H39.996 Br2 F12 I12 P1.9998 -","- C351.984 H159.984 Br8 F48 I48 P7.9992 -","4","0.166667","XM5005","Szell, Patrick M. J.; Gabidullin, Bulat; Bryce, David L.","1,3,5-Tri(iodoethynyl)-2,4,6-trifluorobenzene: halogen-bonded frameworks and NMR spectroscopic analysis","Acta Crystallographica Section B","2017","73","2","","","10.1107/S2052520617000944","","","0.71073","MoKα","","0.0816","0.0621","","","0.1741","0.1912","","","","","","1.049","","","","has coordinates,has disorder,has Fobs","194251","2020-10-21","18:00:00",""
"2108034","10.5098","0.0005","16.2789","0.0007","30.9417","0.0015","90","","95.6557","0.0019","90","","5268","0.4","200","2","200","2","","","","","","","","8","C 1 2/c 1","-C 2yc","15","","","","- C49 H26 Br F6 I6 N2 O P -","- C49 H26 Br F6 I6 N2 O P -","- C196 H104 Br4 F24 I24 N8 O4 P4 -","4","0.5","XM5005","Szell, Patrick M. J.; Gabidullin, Bulat; Bryce, David L.","1,3,5-Tri(iodoethynyl)-2,4,6-trifluorobenzene: halogen-bonded frameworks and NMR spectroscopic analysis","Acta Crystallographica Section B","2017","73","2","","","10.1107/S2052520617000944","","","0.71073","MoKα","","0.07","0.0656","","","0.1523","0.1546","","","","","","1.121","","","","has coordinates,has disorder,has Fobs","194251","2020-10-21","18:00:00",""
"2108035","10.5544","0.0003","16.4031","0.0004","30.8221","0.0008","90","","96.1095","0.0012","90","","5305.8","0.2","200","2","200","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C52 H26 Br F6 I6 N2 P -","- C52 H26 Br F6 I6 N2 P -","- C208 H104 Br4 F24 I24 N8 P4 -","4","0.5","XM5005","Szell, Patrick M. J.; Gabidullin, Bulat; Bryce, David L.","1,3,5-Tri(iodoethynyl)-2,4,6-trifluorobenzene: halogen-bonded frameworks and NMR spectroscopic analysis","Acta Crystallographica Section B","2017","73","2","","","10.1107/S2052520617000944","","","0.71073","MoKα","","0.0291","0.0252","","","0.0628","0.0646","","","","","","1.006","","","","has coordinates,has Fobs","194251","2020-10-21","18:00:00",""
"2108036","10.7807","0.0005","28.8937","0.0012","14.89","0.0006","90","","93.368","0.002","90","","4630.1","0.3","200","2","200","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C45 H27 Br F5 I3 N P -","- C45 H27 Br F5 I3 N P -","- C180 H108 Br4 F20 I12 N4 P4 -","4","1","XM5005","Szell, Patrick M. J.; Gabidullin, Bulat; Bryce, David L.","1,3,5-Tri(iodoethynyl)-2,4,6-trifluorobenzene: halogen-bonded frameworks and NMR spectroscopic analysis","Acta Crystallographica Section B","2017","73","2","","","10.1107/S2052520617000944","","","0.71073","MoKα","","0.053","0.0438","","","0.0985","0.1019","","","","","","1.186","","","","has coordinates,has Fobs","194251","2020-10-21","18:00:00",""
"2108037","10.7103","0.0004","18.0967","0.0006","13.6486","0.0005","90","","96.2767","0.0017","90","","2629.53","0.16","200","2","200","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C31 H24 Br F2 P -","- C31 H24 Br F2 P -","- C124 H96 Br4 F8 P4 -","4","1","XM5005","Szell, Patrick M. J.; Gabidullin, Bulat; Bryce, David L.","1,3,5-Tri(iodoethynyl)-2,4,6-trifluorobenzene: halogen-bonded frameworks and NMR spectroscopic analysis","Acta Crystallographica Section B","2017","73","2","","","10.1107/S2052520617000944","","","0.71073","MoKα","","0.045","0.0318","","","0.085","0.0906","","","","","","1.052","","","","has coordinates,has Fobs","194251","2020-10-21","18:00:00",""
"2108042","7.5817","0.0006","7.6752","0.0007","2.8843","0.0003","90","","90","","90","","167.84","0.03","293","","293","","","","","","","","Sigma Aldrich","3","P b a m","-P 2 2ab","55","Mullite","","","- Al4.847 O9.577 Si1.153 -","- Al3.76851 O7.5 Si0.731492 -","- Al3.76851 O7.5 Si0.731492 -","1","0.125","","Klar, Paul B.; de la Pinta, Noelia; Lopez, Gabriel A.; Etxebarria, Iñigo; Breczewski, Tomasz; Madariaga, Gotzon","Ordered vacancy distribution in 2/1 mullite: a superspace model","Acta Crystallographica Section B","2017","73","3","","","10.1107/S2052520617001652","","x-ray","0.71069","MoKα","","0.0629","0.0354","","","0.0886","0.1115","","","","1.03","1.03","0.98","","","","has coordinates,has Fobs","196647","2020-10-21","18:00:00",""
"2108043","75.817","0.0006","7.6752","0.0007","5.7686","0.0003","90","","90","","90","","3356.8","0.4","","","","","","","","","","","","3","B b 21 m","B -2 -2b","36","2/1 Mullite","","","- Al4.8 O9.6 Si1.2 -","- Al96 O192 Si24 -","- Al96 O192 Si24 -","1","0.125","","Klar, Paul B.; de la Pinta, Noelia; Lopez, Gabriel A.; Etxebarria, Iñigo; Breczewski, Tomasz; Madariaga, Gotzon","Ordered vacancy distribution in 2/1 mullite: a superspace model","Acta Crystallographica Section B","2017","73","3","","","10.1107/S2052520617001652","","","","","","","","","","","","","","","","","","","","","has coordinates","196647","2020-10-21","18:00:00",""
"2108049","19.7808","0.0013","8.9659","0.0006","6.0713","0.0004","90","","90","","90","","1076.76","0.12","293","2","293","2","","","","","","","","4","P 21 21 2","P 2 2ab","18","","","","- C8 H11 N2 O7.5 -","- C8 H11 N2 O7.5 -","- C32 H44 N8 O30 -","4","1","BP5095","Yadav, Harsh; Sinha, Nidhi; Goel, Sahil; Singh, Budhendra; Bdikin, Igor; Saini, Anupama; Gopalaiah, Kovuru; Kumar, Binay","Crystal structure of bis(L-asparaginium hydrogensquarate) monohydrate","Acta Crystallographica, Section B","2017","73","3","347","359","10.1107/S2052520617002906","","","0.71073","MoKα","","0.0381","0.0347","","","0.0842","0.086","","","","","","1.089","","","","has coordinates,has Fobs","218928","2020-10-21","18:00:00",""
"2108050","5.062","0.0004","8.79","0.0007","12.744","0.0013","90","","90","","90","","567.04","0.09","293","","293","","","","","","","","","5","C m c m","-C 2c 2","63","","","","- C2 Ca K0.36 Na1.64 O6 -","- C2 Ca K0.36 Na1.64 O6 -","- C8 Ca4 K1.44 Na6.56 O24 -","4","0.25","","Bolotina, Nadezhda B.; Gavryushkin, Pavel N.; Korsakov, Andrey V.; Rashchenko, Sergey V.; Seryotkin, Yurii V.; Golovin, Alexander V.; Moine, Bertrand N.; Zaitsev, Anatoly N.; Litasov, Konstantin D.","Incommensurately modulated twin structure of nyerereite Na~1.64~K~0.36~Ca(CO~3~)~2~","Acta Crystallographica Section B","2017","73","2","276","284","10.1107/S2052520616020680","","x-ray","0.71073","MoKα","","0.323","0.0699","","","0.0749","0.1521","","","","1.39","1.39","1.02","","","","has coordinates,has Fobs","199044","2020-10-21","18:00:00",""
"2108051","14.563","0.005","6.748","0.002","23.299","0.009","90","","90","","90","","2289.6","1.4","100","2","100","2","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C20 H23 N3 O10 S2 -","- C20.0004 H23.0012 N3 O10 S2.0002 -","- C80.0016 H92.0048 N12 O40 S8.0008 -","4","0.5","XK5034","Ikemoto, Kazuto; Mori, Shigeki; Mukai, Kazuo","Synthesis and crystal structure of pyrroloquinoline quinol (PQQH~2~) and pyrroloquinoline quinone (PQQ)","Acta Crystallographica Section B","2017","73","3","489","497","10.1107/S2052520617002281","","","0.71075","MoKα","","0.0637","0.0602","","","0.1319","0.1343","","","","","","1.07","","","","has coordinates,has disorder","199045","2020-10-21","18:00:00",""
"2108052","6.901","0.005","12.371","0.008","28.674","0.018","90","","90","","90","","2448","3","100","2","100","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C20 H24 N2 O11 S3 -","- C20 H24 N2 O11 S3 -","- C80 H96 N8 O44 S12 -","4","1","XK5034","Ikemoto, Kazuto; Mori, Shigeki; Mukai, Kazuo","Synthesis and crystal structure of pyrroloquinoline quinol (PQQH~2~) and pyrroloquinoline quinone (PQQ)","Acta Crystallographica Section B","2017","73","3","489","497","10.1107/S2052520617002281","","","0.71075","MoKα","","0.0838","0.0698","","","0.1701","0.1852","","","","","","1.044","","","","has coordinates,has Fobs","199045","2020-10-21","18:00:00",""
"2108053","5.1915","0.0007","11.1729","0.0014","15.037","0.002","105.837","0.006","90.773","0.006","100.81","0.005","822.28","0.19","103","2","103","2","","","","","","","","6","P -1","-P 1","2","","","","- C14 H13 F4 I O2 S2 -","- C14 H13 F4 I O2 S2 -","- C28 H26 F8 I2 O4 S4 -","2","1","XM5008","Sanjeeva, Kavitha Buntara; Tirotta, Ilaria; Kumar, Vijith; Bombelli, Francesca Baldelli; Terraneo, Giancarlo; Metrangolo, Pierangelo","Crystallographic insights into the structural aspects of thioctic acid based halogen-bond donor for the functionalization of gold nanoparticles","Acta Crystallographica Section B","2017","73","2","240","246","10.1107/S2052520617003092","","","0.71073","MoKα","","0.0454","0.0343","","","0.0731","0.0772","","","","","","1.054","","","","has coordinates,has disorder,has Fobs","199046","2020-10-21","18:00:00",""
"2108054","7.7856","0.001","10.1191","0.0012","14.647","0.002","91.391","0.01","101.045","0.009","110.18","0.008","1057.9","0.2","103","2","103","2","","","","","","","","7","P -1","-P 1","2","","","","- C40 H36 F8 I2 N2 O4 S4 -","- C40 H36 F8 I2 N2 O4 S4 -","- C40 H36 F8 I2 N2 O4 S4 -","1","0.5","","Sanjeeva, Kavitha Buntara; Tirotta, Ilaria; Kumar, Vijith; Bombelli, Francesca Baldelli; Terraneo, Giancarlo; Metrangolo, Pierangelo","Crystallographic insights into the structural aspects of thioctic acid based halogen-bond donor for the functionalization of gold nanoparticles","Acta Crystallographica Section B","2017","73","2","240","246","10.1107/S2052520617003092","","","0.71073","MoKα","","0.0569","0.0383","","","0.0733","0.0792","","","","","","1.023","","","","has coordinates,has Fobs","199046","2020-10-21","18:00:00",""
"2108055","20.333","0.002","5.1356","0.0005","24.966","0.002","90","","90.909","0.006","90","","2606.7","0.4","100","0.1","100","0.1","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","Isonicotinamide 4-methoxybenzoic acid","","- C14 H14 N2 O4 -","- C14 H14 N2 O4 -","- C112 H112 N16 O32 -","8","1","GW5049","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced first-order displacive phase transition of isonicotinamide-4-methoxybenzoic acid co-crystal","Acta Crystallographica Section B","2017","73","2","285","295","10.1107/S2052520616019405","","","0.71073","MoKα","","0.0504","0.0404","","","0.1087","0.1171","","","","","","1.042","","","","has coordinates,has Fobs","199047","2020-10-21","18:00:00",""
"2108056","20.332","0.002","5.1318","0.0005","25.024","0.002","90","","90.917","0.006","90","","2610.7","0.4","140","0.1","140","0.1","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","Isonicotinamide 4-methoxybenzoic acid","","- C14 H14 N2 O4 -","- C14 H14 N2 O4 -","- C112 H112 N16 O32 -","8","1","","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced first-order displacive phase transition of isonicotinamide-4-methoxybenzoic acid co-crystal","Acta Crystallographica Section B","2017","73","2","285","295","10.1107/S2052520616019405","","","0.71073","MoKα","","0.0536","0.0422","","","0.1143","0.1248","","","","","","1.073","","","","has coordinates,has Fobs","199047","2020-10-21","18:00:00",""
"2108057","20.296","0.007","5.1263","0.0018","25.005","0.009","90","","90.95","0.02","90","","2601.2","1.6","142","0.1","142","0.1","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","Isonicotinamide 4-methoxybenzoic acid","","- C14 H14 N2 O4 -","- C14 H14 N2 O4 -","- C112 H112 N16 O32 -","8","1","","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced first-order displacive phase transition of isonicotinamide-4-methoxybenzoic acid co-crystal","Acta Crystallographica Section B","2017","73","2","285","295","10.1107/S2052520616019405","","","0.71073","MoKα","","0.0646","0.0462","","","0.1197","0.1333","","","","","","1.04","","","","has coordinates,has Fobs","199047","2020-10-21","18:00:00",""
"2108058","20.088","0.005","5.2242","0.0012","25.033","0.006","90","","92.308","0.016","90","","2624.9","1.1","143","0.1","143","0.1","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","Isonicotinamide 4-methoxybenzoic acid","","- C14 H14 N2 O4 -","- C14 H14 N2 O4 -","- C112 H112 N16 O32 -","8","1","","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced first-order displacive phase transition of isonicotinamide-4-methoxybenzoic acid co-crystal","Acta Crystallographica Section B","2017","73","2","285","295","10.1107/S2052520616019405","","","0.71073","MoKα","","0.0676","0.0467","","","0.1195","0.1342","","","","","","1.04","","","","has coordinates,has Fobs","199047","2020-10-21","18:00:00",""
"2108059","20.084","0.002","5.2206","0.0006","25.04","0.003","90","","92.375","0.008","90","","2623.2","0.5","150","0.1","150","0.1","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","Isonicotinamide 4-methoxybenzoic acid","","- C14 H14 N2 O4 -","- C14 H14 N2 O4 -","- C112 H112 N16 O32 -","8","1","","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced first-order displacive phase transition of isonicotinamide-4-methoxybenzoic acid co-crystal","Acta Crystallographica Section B","2017","73","2","285","295","10.1107/S2052520616019405","","","0.71073","MoKα","","0.0558","0.0429","","","0.1142","0.1245","","","","","","1.053","","","","has coordinates,has Fobs","199047","2020-10-21","18:00:00",""
"2108060","20.126","0.005","5.2212","0.0012","25.134","0.006","90","","92.401","0.016","90","","2638.8","1.1","200","0.1","200","0.1","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","Isonicotinamide 4-methoxybenzoic acid","","- C14 H14 N2 O4 -","- C14 H14 N2 O4 -","- C112 H112 N16 O32 -","8","1","","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced first-order displacive phase transition of isonicotinamide-4-methoxybenzoic acid co-crystal","Acta Crystallographica Section B","2017","73","2","285","295","10.1107/S2052520616019405","","","0.71073","MoKα","","0.077","0.0489","","","0.1263","0.1446","","","","","","1.018","","","","has coordinates,has Fobs","199047","2020-10-21","18:00:00",""
"2108061","20.161","0.004","5.218","0.0011","25.234","0.005","90","","92.559","0.014","90","","2652","0.9","250","0.1","250","0.1","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","Isonicotinamide 4-methoxybenzoic acid","","- C14 H14 N2 O4 -","- C14 H14 N2 O4 -","- C112 H112 N16 O32 -","8","1","","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced first-order displacive phase transition of isonicotinamide-4-methoxybenzoic acid co-crystal","Acta Crystallographica Section B","2017","73","2","285","295","10.1107/S2052520616019405","","","0.71073","MoKα","","0.0794","0.0488","","","0.1275","0.1471","","","","","","1.037","","","","has coordinates,has Fobs","199047","2020-10-21","18:00:00",""
"2108062","20.246","0.002","5.2132","0.0006","25.372","0.002","90","","92.557","0.007","90","","2675.3","0.5","300","0.1","300","0.1","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","Isonicotinamide 4-methoxybenzoic acid","","- C14 H14 N2 O4 -","- C14 H14 N2 O4 -","- C112 H112 N16 O32 -","8","1","","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced first-order displacive phase transition of isonicotinamide-4-methoxybenzoic acid co-crystal","Acta Crystallographica Section B","2017","73","2","285","295","10.1107/S2052520616019405","","","0.71073","MoKα","","0.072","0.0515","","","0.1338","0.1504","","","","","","1.064","","","","has coordinates,has Fobs","199047","2020-10-21","18:00:00",""
"2108063","8.8638","0.001","11.1097","0.0013","11.5441","0.0013","90","","107.878","0.002","90","","1081.9","0.2","150","2","150","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C8 H40 Cr6 N4 O36 U4 -","- C8 H40 Cr6 N4 O36 U4 -","- C8 H40 Cr6 N4 O36 U4 -","1","0.5","BP5092","Siidra, Oleg; Nazarchuk, Evgeny; Bocharov, Sergey; Depmeier, Wulf; Zadoya, Anastasiya","Formation of co-racemic uranyl chromate constructed from chiral layers of different topology","Acta Crystallographica Section B","2017","73","1","101","111","10.1107/S205252061601917X","","","0.71073","MoKα","","0.0257","0.0255","","","0.0698","0.0699","","","","","","1.109","","","","has coordinates,has Fobs","199048","2020-10-21","18:00:00",""
"2108064","11.0898","0.0007","10.5667","0.0007","16.2713","0.001","90","","90.109","0.001","90","","1906.7","0.2","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- Cr H2.67 K0.47 O6.67 Rb0.19 U0.67 -","- Cr H2.66667 K0.475667 O6.66667 Rb0.191 U0.666667 -","- Cr12 H32 K5.708 O80 Rb2.292 U8 -","12","3","","Siidra, Oleg; Nazarchuk, Evgeny; Bocharov, Sergey; Depmeier, Wulf; Zadoya, Anastasiya","Formation of co-racemic uranyl chromate constructed from chiral layers of different topology","Acta Crystallographica Section B","2017","73","1","101","111","10.1107/S205252061601917X","","","0.71073","MoKα","","0.0549","0.0459","","","0.1108","0.1149","","","","","","0.997","","","","has coordinates,has Fobs","199048","2020-10-21","18:00:00",""
"2108065","11.4334","0.0017","11.525","0.0013","18.79","0.003","90","","92.427","0.005","90","","2473.7","0.6","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C2.13 Cr0.8 N0.53 O4.53 U0.53 -","- C2.13333 Cr0.8 N0.533333 O4.53333 U0.533333 -","- C32 Cr12 N8 O68 U8 -","15","3.75","","Siidra, Oleg; Nazarchuk, Evgeny; Bocharov, Sergey; Depmeier, Wulf; Zadoya, Anastasiya","Formation of co-racemic uranyl chromate constructed from chiral layers of different topology","Acta Crystallographica Section B","2017","73","1","101","111","10.1107/S205252061601917X","","","0.71073","MoKα","","0.0448","0.0333","","","0.0742","0.0793","","","","","","1.018","","","","has coordinates,has Fobs","199048","2020-10-21","18:00:00",""
"2108066","11.1281","0.001","11.152","0.001","32.85","0.003","90","","90","","90","","4076.7","0.6","150","2","150","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C8 H38 Cr6 N4 O35 U4 -","- C8 H38 Cr6 N4 O35 U4 -","- C32 H152 Cr24 N16 O140 U16 -","4","1","","Siidra, Oleg; Nazarchuk, Evgeny; Bocharov, Sergey; Depmeier, Wulf; Zadoya, Anastasiya","Formation of co-racemic uranyl chromate constructed from chiral layers of different topology","Acta Crystallographica Section B","2017","73","1","101","111","10.1107/S205252061601917X","","","0.71073","MoKα","","0.0563","0.049","","","0.1071","0.1108","","","","","","1.065","","","","has coordinates,has Fobs","199048","2020-10-21","18:00:00",""
"2108067","8.9545","0.0006","10.1012","0.0006","11.5659","0.0008","85.879","0.003","89.31","0.004","65.16","0.003","946.72","0.11","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C38 H46 Br4 Co N2 O4 -","- C38 H46 Br4 Co N2 O4 -","- C38 H46 Br4 Co N2 O4 -","1","0.5","PS5056","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.56085","AgKα","","0.0555","0.0417","","","0.1105","0.1288","","","","","","1.097","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108068","8.9612","0.0007","10.1111","0.0008","11.5984","0.0009","85.951","0.005","89.29","0.003","65.221","0.004","951.59","0.13","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C38 H46 Br4 Co N2 O4 -","- C38 H46 Br4 Co N2 O4 -","- C38 H46 Br4 Co N2 O4 -","1","0.5","","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.56085","AgKα","","0.0529","0.0354","","","0.0947","0.1198","","","","","","1.159","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108069","8.9788","0.0011","10.1598","0.0013","11.6606","0.0015","86.014","0.005","89.423","0.005","65.463","0.004","965.1","0.2","200","2","200","2","","","","","","","","6","P -1","-P 1","2","","","","- C38 H46 Br4 Co N2 O4 -","- C38 H46 Br4 Co N2 O4 -","- C38 H46 Br4 Co N2 O4 -","1","0.5","","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.56085","AgKα","","0.0689","0.0436","","","0.1183","0.1499","","","","","","1.112","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108070","9.0047","0.0011","10.2138","0.0012","11.6756","0.0014","86.394","0.004","89.775","0.005","65.652","0.004","976.1","0.2","235","2","235","2","","","","","","","","6","P -1","-P 1","2","","","","- C38 H46 Br4 Co N2 O4 -","- C38 H46 Br4 Co N2 O4 -","- C38 H46 Br4 Co N2 O4 -","1","0.5","","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.56085","AgKα","","0.0751","0.0455","","","0.1182","0.1494","","","","","","1.135","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108071","8.9569","0.0009","10.7763","0.001","11.7042","0.0012","85.308","0.004","87.784","0.004","62.483","0.003","998.56","0.17","250","2","250","2","","","","","","","","6","P -1","-P 1","2","","","","- C38 H46 Br4 Co N2 O4 -","- C38 H46 Br4 Co N2 O4 -","- C38 H46 Br4 Co N2 O4 -","1","0.5","","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.56085","AgKα","","0.0784","0.0448","","","0.1238","0.1616","","","","","","1.111","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108072","9.008","0.0018","10.899","0.002","11.769","0.002","85.328","0.006","87.483","0.006","62.462","0.005","1021.1","0.3","296","2","296","2","","","","","","","","6","P -1","-P 1","2","","","","- C38 H46 Br4 Co N2 O4 -","- C38 H46 Br4 Co N2 O4 -","- C38 H46 Br4 Co N2 O4 -","1","0.5","","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.56085","AgKα","","0.1138","0.0606","","","0.1463","0.1746","","","","","","0.987","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108073","20.1281","0.0007","20.1281","0.0007","8.9942","0.0003","90","","90","","120","","3155.72","0.19","100","2","100","2","","","","","","","","6","P -3","-P 3","147","","","","- C38 H46 Br4 Co N2 O4 -","- C38 H46 Br4 Co N2 O4 -","- C114 H138 Br12 Co3 N6 O12 -","3","0.5","","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.56085","AgKα","","0.1095","0.0572","","","0.1359","0.152","","","","","","0.993","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108074","20.255","0.002","20.255","0.002","9.0132","0.001","90","","90","","120","","3202.4","0.6","150","2","150","2","","","","","","","","6","P -3","-P 3","147","","","","- C38 H46 Br4 Co N2 O4 -","- C38 H46 Br4 Co N2 O4 -","- C114 H138 Br12 Co3 N6 O12 -","3","0.5","","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.56085","AgKα","","0.1241","0.0702","","","0.1674","0.1865","","","","","","1.005","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108075","20.3624","0.001","20.3624","0.001","9.0045","0.0005","90","","90","","120","","3233.3","0.3","175","2","175","2","","","","","","","","6","P -3","-P 3","147","","","","- C38 H46 Br4 Co N2 O4 -","- C38 H46 Br4 Co N2 O4 -","- C114 H138 Br12 Co3 N6 O12 -","3","0.5","","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.56085","AgKα","","0.1447","0.0726","","","0.1862","0.2044","","","","","","1.049","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108076","20.4697","0.0014","20.4697","0.0014","9.0166","0.0006","90","","90","","120","","3271.9","0.4","200","2","200","2","","","","","","","","6","P -3","-P 3","147","","","","- C38 H46 Br4 Co N2 O4 -","- C38 H46 Br4 Co N2 O4 -","- C114 H138 Br12 Co3 N6 O12 -","3","0.5","","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.56085","AgKα","","0.1444","0.0707","","","0.1727","0.1985","","","","","","0.889","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108077","20.688","0.003","20.688","0.003","9.0563","0.0015","90","","90","","120","","3356.7","0.9","296","2","296","2","","","","","","","","6","P -3","-P 3","147","","","","- C38 H46 Br4 Co N2 O4 -","- C38 H46 Br4 Co N2 O4 -","- C114 H138 Br12 Co3 N6 O12 -","3","0.5","","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.56085","AgKα","","0.1516","0.0745","","","0.2007","0.2271","","","","","","1","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108078","20.0094","0.0013","20.0094","0.0013","8.8987","0.0007","90","","90","","120","","3085.5","0.4","100","2","100","2","","","","","","","","6","P -3","-P 3","147","","","","- C38 H46 Cl4 Co N2 O4 -","- C38 H46 Cl4 Co N2 O4 -","- C114 H138 Cl12 Co3 N6 O12 -","3","0.5","","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.56085","AgKα","","0.1283","0.0951","","","0.24","0.2564","","","","","","1.084","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108079","20.166","0.003","20.166","0.003","8.9271","0.001","90","","90","","120","","3144","0.7","150","2","150","2","","","","","","","","6","P -3","-P 3","147","","","","- C38 H46 Cl4 Co N2 O4 -","- C38 H46 Cl4 Co N2 O4 -","- C114 H138 Cl12 Co3 N6 O12 -","3","0.5","","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.56085","AgKα","","0.1778","0.1063","","","0.2802","0.3127","","","","","","1.037","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108080","20.243","0.005","20.243","0.005","8.933","0.005","90","0.005","90","0.005","120","0.005","3170","2","175","2","175","2","","","","","","","","6","P -3","-P 3","147","","","","- C38 H46 Cl4 Co N2 O4 -","- C38 H46 Cl4 Co N2 O4 -","- C114 H138 Cl12 Co3 N6 O12 -","3","0.5","","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.56085","AgKα","","0.1692","0.1051","","","0.2779","0.3073","","","","","","1.063","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108081","20.334","0.005","20.334","0.005","8.945","0.005","90","0.005","90","0.005","120","0.005","3203","2","200","2","200","2","","","","","","","","6","P -3","-P 3","147","","","","- C38 H46 Cl4 Co N2 O4 -","- C38 H46 Cl4 Co N2 O4 -","- C114 H138 Cl12 Co3 N6 O12 -","3","0.5","","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.56085","AgKα","","0.1447","0.093","","","0.2479","0.273","","","","","","1.033","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108082","20.643","0.018","20.643","0.018","9.015","0.007","90","","90","","120","","3327","5","296","2","296","2","","","","","","","","6","P -3","-P 3","147","","","","- C38 H46 Cl4 Co N2 O4 -","- C38 H46 Cl4 Co N2 O4 -","- C114 H138 Cl12 Co3 N6 O12 -","3","0.5","","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.56085","AgKα","","0.2478","0.1195","","","0.294","0.35","","","","","","0.869","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108083","8.8113","0.0003","10.7232","0.0005","11.522","0.0005","91.925","0.004","93.441","0.003","93.722","0.003","1083.64","0.08","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C38 H44 Br6 Co N2 O4 -","- C38 H44 Br6 Co N2 O4 -","- C38 H44 Br6 Co N2 O4 -","1","0.5","","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.71073","MoKα","","0.0737","0.0398","","","0.0718","0.0852","","","","","","1.046","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108084","8.807","0.0006","10.6922","0.0008","11.4658","0.0013","91.692","0.008","93.393","0.007","93.903","0.006","1074.69","0.16","20","2","20","2","","","","","","","","6","P -1","-P 1","2","","","","- C38 H44 Br6 Co N2 O4 -","- C38 H44 Br6 Co N2 O4 -","- C38 H44 Br6 Co N2 O4 -","1","0.5","","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.4997","Synchrotron,monochromatic","","0.0756","0.06","","","0.1425","0.1517","","","","","","1.118","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108085","8.8725","0.0003","10.798","0.0003","11.6965","0.0004","92.641","0.002","94.358","0.003","93.791","0.002","1113.43","0.06","296","2","296","2","","","","","","","","6","P -1","-P 1","2","","","","- C38 H44 Br6 Co N2 O4 -","- C38 H44 Br6 Co N2 O4 -","- C38 H44 Br6 Co N2 O4 -","1","0.5","","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.71073","MoKα","","0.0967","0.0445","","","0.0866","0.0976","","","","","","1.012","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108086","8.7762","0.0003","10.5578","0.0004","11.4878","0.0005","91.565","0.003","93.882","0.002","93.95","0.004","1058.92","0.07","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C38 H44 Cl6 Co N2 O4 -","- C38 H44 Cl6 Co N2 O4 -","- C38 H44 Cl6 Co N2 O4 -","1","0.5","","Hathwar, Venkatesha R.; Stingaciu, Marian; Richter, Bo; Overgaard, Jacob; Iversen, Bo B.","Variable-temperature structural studies on valence tautomerism in cobalt bis(dioxolene) molecular complexes","Acta Crystallographica Section B","2017","73","2","304","312","10.1107/S2052520616019235","","","0.71073","MoKα","","0.0897","0.0511","","","0.1038","0.1252","","","","","","1.035","","","","has coordinates,has Fobs","199049","2020-10-21","18:00:00",""
"2108087","11.455","0.004","27.777","0.01","21.823","0.009","90","","95.607","0.009","90","","6911","4","296","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C66 H36 F16 I8 N6 -","- C66 H36 F16 I8 N6 -","- C264 H144 F64 I32 N24 -","4","0.5","AO5026","Liu, Rui; Gao, Yuan Jun; Jin, Wei Jun","Color-tunable phosphorescence of 1,10-phenanthrolines by 4,7-methyl/-diphenyl/-dichloro substituents in cocrystals assembled <i>via</i> bifurcated C—I···N halogen bonds using 1,4-diiodotetrafluorobenzene as a bonding donor","Acta Crystallographica Section B","2017","73","2","247","254","10.1107/S205252061700292X","","","0.71073","MoKα","","0.2441","0.0663","","","0.098","0.149","","","","","","0.874","","","","has coordinates,has Fobs","219800","2020-10-21","18:00:00",""
"2108088","7.367","0.005","11.435","0.008","25.882","0.016","90","","93.609","0.011","90","","2176","3","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C54 H32 F4 I2 N4 -","- C54 H32 F4 I2 N4 -","- C108 H64 F8 I4 N8 -","2","0.5","","Liu, Rui; Gao, Yuan Jun; Jin, Wei Jun","Color-tunable phosphorescence of 1,10-phenanthrolines by 4,7-methyl/-diphenyl/-dichloro substituents in cocrystals assembled <i>via</i> bifurcated C—I···N halogen bonds using 1,4-diiodotetrafluorobenzene as a bonding donor","Acta Crystallographica Section B","2017","73","2","247","254","10.1107/S205252061700292X","","","0.71073","MoKα","","0.0713","0.0487","","","0.1177","0.1313","","","","","","0.99","","","","has coordinates,has Fobs","219800","2020-10-21","18:00:00",""
"2108089","10.5713","0.001","21.091","0.002","7.1214","0.0007","90","","108.149","0.002","90","","1508.8","0.3","296","2","296","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C30 H12 Cl4 F4 I2 N4 -","- C30 H12 Cl4 F4 I2 N4 -","- C60 H24 Cl8 F8 I4 N8 -","2","0.5","","Liu, Rui; Gao, Yuan Jun; Jin, Wei Jun","Color-tunable phosphorescence of 1,10-phenanthrolines by 4,7-methyl/-diphenyl/-dichloro substituents in cocrystals assembled <i>via</i> bifurcated C—I···N halogen bonds using 1,4-diiodotetrafluorobenzene as a bonding donor","Acta Crystallographica Section B","2017","73","2","247","254","10.1107/S205252061700292X","","","0.71073","MoKα","","0.0391","0.032","","","0.0819","0.0859","","","","","","1.049","","","","has coordinates,has Fobs","219800","2020-10-21","18:00:00",""
"2108090","22.4519","0.0012","18.1915","0.0009","8.0879","0.0004","90","","90","","90","","3303.4","0.3","100","","100","","","","","","","","","7","P b c n","-P 2n 2ab","60","","","","- C27 H23 F6 I2 N3 O7 S2 -","- C27 H23 F6 I2 N3 O7 S2 -","- C108 H92 F24 I8 N12 O28 S8 -","4","0.5","XM5006","Riel, Asia Marie S.; Jessop, Morly J.; Decato, Daniel A.; Massena, Casey J.; Nascimento, Vinicius R.; Berryman, Orion B.","Experimental investigation of halogen-bond hard‒soft acid‒base complementarity","Acta Crystallographica Section B","2017","73","2","203","209","10.1107/S2052520617001809","","","0.71073","MoKα","","0.0756","0.0648","","","0.1177","0.1212","","","","","","1.313","","","","has coordinates,has disorder,has Fobs","199051","2020-10-21","18:00:00",""
"2108091","9.1203","0.0011","11.3562","0.0014","13.9355","0.0018","77.294","0.004","71.958","0.004","77.39","0.004","1321.1","0.3","100","","100","","","","","","","","","6","P -1","-P 1","2","","","","- C25 H20 I2 N4 O S2 -","- C25 H20 I2 N4 O S2 -","- C50 H40 I4 N8 O2 S4 -","2","1","","Riel, Asia Marie S.; Jessop, Morly J.; Decato, Daniel A.; Massena, Casey J.; Nascimento, Vinicius R.; Berryman, Orion B.","Experimental investigation of halogen-bond hard‒soft acid‒base complementarity","Acta Crystallographica Section B","2017","73","2","203","209","10.1107/S2052520617001809","","","0.71073","MoKα","","0.0736","0.0583","","","0.1445","0.1566","","","","","","1.07","","","","has coordinates,has Fobs","199051","2020-10-21","18:00:00",""
"2108092","7.727","0.0003","10.9671","0.0004","16.978","0.0007","103.375","0.002","98.725","0.002","94.093","0.002","1375.04","0.09","100","","100","","","","","","","","","6","P -1","-P 1","2","","","","- C24.97 H17.94 Cl1.94 I2 N4 S2 -","- C24.9689 H17.9378 Cl1.9378 I2 N4 S2 -","- C49.9378 H35.8756 Cl3.8756 I4 N8 S4 -","2","1","","Riel, Asia Marie S.; Jessop, Morly J.; Decato, Daniel A.; Massena, Casey J.; Nascimento, Vinicius R.; Berryman, Orion B.","Experimental investigation of halogen-bond hard‒soft acid‒base complementarity","Acta Crystallographica Section B","2017","73","2","203","209","10.1107/S2052520617001809","","","0.71073","MoKα","","0.0457","0.0314","","","0.0603","0.0641","","","","","","1.063","","","","has coordinates,has disorder,has Fobs","199051","2020-10-21","18:00:00",""
"2108093","7.3983","0.0004","10.437","0.0005","41.8567","0.0018","90","","93.424","0.002","90","","3226.2","0.3","100","","100","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C22 H16 I8 N2 -","- C22 H16 I8 N2 -","- C88 H64 I32 N8 -","4","1","","Riel, Asia Marie S.; Jessop, Morly J.; Decato, Daniel A.; Massena, Casey J.; Nascimento, Vinicius R.; Berryman, Orion B.","Experimental investigation of halogen-bond hard‒soft acid‒base complementarity","Acta Crystallographica Section B","2017","73","2","203","209","10.1107/S2052520617001809","","","1.54178","CuKα","","0.057","0.0439","","","0.1027","0.1086","","","","","","1.063","","","","has coordinates,has Fobs","199051","2020-10-21","18:00:00",""
"2108094","17.891","0.005","4.586","0.003","10.941","0.004","90","","90","","90","","897.7","0.7","304","0.13","304","0.13","","","","","","","","5","P n a 21","P 2c -2n","33","","","","- C5 H7 N3 O6 S -","- C5 H7 N3 O6 S -","- C20 H28 N12 O24 S4 -","4","1","WF5131","Bednarchuk, Tamara J.; Kowalska, Dorota; Kinzhybalo, Vasyl; Wołcyrz, Marek","Temperature-induced reversible structural phase transition and X-ray diffuse scattering in 2-amino-3-nitropyridinium hydrogen sulfate","Acta Crystallographica Section B","2017","73","3","337","346","10.1107/S2052520617001524","","","0.71073","MoKα","","0.0546","0.0376","","","0.0787","0.0877","","","","","","1.073","","","","has coordinates,has disorder,has Fobs","199052","2020-10-21","18:00:00",""
"2108095","9.051","0.003","10.968","0.004","18.268","0.005","90","","104.35","0.03","90","","1756.9","1","100","0.1","100","0.1","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C5 H7 N3 O6 S -","- C5 H7 N3 O6 S -","- C40 H56 N24 O48 S8 -","8","4","WF5131","Bednarchuk, Tamara J.; Kowalska, Dorota; Kinzhybalo, Vasyl; Wołcyrz, Marek","Temperature-induced reversible structural phase transition and X-ray diffuse scattering in 2-amino-3-nitropyridinium hydrogen sulfate","Acta Crystallographica Section B","2017","73","3","337","346","10.1107/S2052520617001524","","","0.71073","MoKα","","0.0229","0.0217","","","0.0516","0.0521","","","","","","1.077","","","","has coordinates,has Fobs","199052","2020-10-21","18:00:00",""
"2108096","9.589","0.004","17.193","0.008","12.241","0.006","90","","101.085","0.007","90","","1980.4","1.6","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C14 H6 Br2 I2 O6 U -","- C14 H6 Br2 I2 O6 U -","- C56 H24 Br8 I8 O24 U4 -","4","1","AO5022","Kalaj, Mark; Carter, Korey P.; Cahill, Christopher L.","Utilizing bifurcated halogen-bonding interactions with the uranyl oxo group in the assembly of a UO~2~‒3-bromo-5-iodobenzoic acid coordination polymer","Acta Crystallographica Section B","2017","73","2","234","239","10.1107/S2052520617001639","","","0.71073","MoKα","","0.0627","0.0487","","","0.1465","0.1542","","","","","","1.073","","","","has coordinates,has Fobs","199053","2020-10-21","18:00:00",""
"2108097","13.7266","0.0012","16.9157","0.0015","16.908","0.0014","69.7619","0.0011","69.3377","0.0011","69.3655","0.0011","3325.9","0.5","90","2","90","2","","","","","","","","5","P -1","-P 1","2","[Ni(pydcH)(pydc)](H3O)(H2O)2]","","","- C14 H14 N2 Ni2 O11 -","- C14 H14 N2 Ni O11 -","- C112 H112 N16 Ni8 O88 -","8","4","EB5059","Derikvand, Zohreh; Powers, Xian B.; Olmstead, Marilyn M.","An ordering phase transition, short hydrogen bonds and high <i>Z</i>' in the structure of Ni(Hpydc)~2~·3H~2~O","Acta Crystallographica Section B","2017","73","3","413","418","10.1107/S2052520617004334","","","0.71073","MoKα","","0.0203","0.0199","","","0.0549","0.0552","","","","","","1.03","","","","has coordinates,has Fobs","218075","2020-10-21","18:00:00",""
"2108098","27.5303","0.0018","19.6477","0.0013","13.7534","0.0009","90","","115.261","0.002","90","","6727.9","0.8","180","2","180","2","","","","","","","","5","C 1 c 1","C -2yc","9","","[Ni(pydcH)2](H2O)3","","- C56 H44 N8 Ni4 O44 -","- C56 H44 N8 Ni4 O44 -","- C224 H176 N32 Ni16 O176 -","4","1","","Derikvand, Zohreh; Powers, Xian B.; Olmstead, Marilyn M.","An ordering phase transition, short hydrogen bonds and high <i>Z</i>' in the structure of Ni(Hpydc)~2~·3H~2~O","Acta Crystallographica Section B","2017","73","3","413","418","10.1107/S2052520617004334","","","0.71073","MoKα","","0.047","0.0409","","","0.1036","0.1134","","","","","","1.034","","","","has coordinates,has disorder,has Fobs","199054","2020-10-21","18:00:00",""
"2108099","13.6716","0.0008","10.0554","0.0006","13.7813","0.0008","90","","115.185","0.003","90","","1714.46","0.18","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","[Ni(pydcH)(pydc)](H3O)(H2O)2]","","- C14 H12 N2 Ni O11 -","- C14 H12 N2 Ni O11.001 -","- C56 H48 N8 Ni4 O44.004 -","4","1","","Derikvand, Zohreh; Powers, Xian B.; Olmstead, Marilyn M.","An ordering phase transition, short hydrogen bonds and high <i>Z</i>' in the structure of Ni(Hpydc)~2~·3H~2~O","Acta Crystallographica Section B","2017","73","3","413","418","10.1107/S2052520617004334","","","0.71073","MoKα","","0.0461","0.0383","","","0.1034","0.1102","","","","","","1.04","","","","has coordinates,has disorder,has Fobs","199054","2020-10-21","18:00:00",""
"2108100","13.6173","0.0008","14.3205","0.0009","15.4896","0.0009","77.4902","0.001","71.7418","0.001","76.5041","0.0011","2755.4","0.3","100","2","100","","","","","","","","","7","P -1","-P 1","2","","","","- C55 H42.47 Cu2.24 N6 O17.88 P4 V1.94 -","- C55 H42.4709 Cu2.23545 N6 O17.8806 P4 V1.9448 -","- C110 H84.9418 Cu4.4709 N12 O35.7612 P8 V3.8896 -","2","1","RM5002","Bulut, Aysun; Wörle, Michael; Zorlu, Yunus; Kirpi, Erdogan; Kurt, Huseyin; Zubieta, Jon; Grabowsky, Simon; Beckmann, Jens; Yücesan, Gündoğ","A potential Cu/V-organophosphonate platform for tailored void spaces <i>via</i> terpyridine mold casting","Acta Crystallographica Section B","2017","73","2","296","303","10.1107/S2052520617000245","","","0.71073","MoKα","","0.0543","0.0467","","","0.1147","0.1194","","","","","","1.069","","","","has coordinates,has disorder,has Fobs","199055","2020-10-21","18:00:00",""
"2108101","29.093","0.003","7.2893","0.0008","18.672","0.002","90","","127.61","0.005","90","","3136.8","0.6","296","2","296","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C27 H32 O14 P4 -","- C27 H32 O14 P4 -","- C108 H128 O56 P16 -","4","0.5","RM5002","Bulut, Aysun; Wörle, Michael; Zorlu, Yunus; Kirpi, Erdogan; Kurt, Huseyin; Zubieta, Jon; Grabowsky, Simon; Beckmann, Jens; Yücesan, Gündoğ","A potential Cu/V-organophosphonate platform for tailored void spaces <i>via</i> terpyridine mold casting","Acta Crystallographica Section B","2017","73","2","296","303","10.1107/S2052520617000245","","","0.71073","MoKα","","0.0703","0.0535","","","0.1317","0.141","","","","","","1.077","","","","has coordinates,has disorder","199055","2020-10-21","18:00:00",""
"2108102","16.205","0.0005","8.7361","0.0003","16.4295","0.0005","90","","92.216","0.003","90","","2324.16","0.13","295","2","295","2","","","","","","","","6","P 1 2/c 1","-P 2yc","13","","Tris(piperazine-1,4-diium) bis(hexaiodidoantimonate(III)) pentahydrate","","- C12 H46 I12 N6 O5 Sb2 -","- C12 H46 I12 N6 O5 Sb2 -","- C24 H92 I24 N12 O10 Sb4 -","2","0.5","EB5060","Bujak, Maciej","Formation and distortion of iodidoantimonates(III): the first isolated [SbI~6~]^3{-^} octahedron","Acta Crystallographica Section B","2017","73","3","432","442","10.1107/S2052520617003420","","","0.71073","MoKα","","0.0555","0.0283","","","0.0527","0.0557","","","","","","0.848","","","","has coordinates,has Fobs","199056","2020-10-21","18:00:00",""
"2108103","16.0632","0.0009","8.6414","0.0005","16.3102","0.001","90","","91.994","0.005","90","","2262.6","0.2","85","0.5","85","0.5","","","","","","","","6","P 1 2/c 1","-P 2yc","13","","Tris(piperazine-1,4-diium) bis(hexaiodidoantimonate(III)) pentahydrate","","- C12 H46 I12 N6 O5 Sb2 -","- C12 H46 I12 N6 O5 Sb2 -","- C24 H92 I24 N12 O10 Sb4 -","2","0.5","EB5060","Bujak, Maciej","Formation and distortion of iodidoantimonates(III): the first isolated [SbI~6~]^3{-^} octahedron","Acta Crystallographica Section B","2017","73","3","432","442","10.1107/S2052520617003420","","","0.71073","MoKα","","0.0952","0.0412","","","0.1045","0.1094","","","","","","1.007","","","","has coordinates,has Fobs","199056","2020-10-21","18:00:00",""
"2108104","7.4437","0.0004","13.0949","0.0008","13.7941","0.0008","90","","95.161","0.005","90","","1339.12","0.13","295","2","295","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Piperazine-1,4-diium bis(tetraiodidoantimonate(III)) tetrahydrate","","- C4 H20 I8 N2 O4 Sb2 -","- C4 H20 I8 N2 O4 Sb2 -","- C8 H40 I16 N4 O8 Sb4 -","2","0.5","EB5060","Bujak, Maciej","Formation and distortion of iodidoantimonates(III): the first isolated [SbI~6~]^3{-^} octahedron","Acta Crystallographica Section B","2017","73","3","432","442","10.1107/S2052520617003420","","","0.71073","MoKα","","0.0379","0.0244","","","0.0385","0.0417","","","","","","1.013","","","","has coordinates,has disorder,has Fobs","199056","2020-10-21","18:00:00",""
"2108105","7.31459","0.00016","12.9482","0.0003","13.8097","0.0003","90","","94.56","0.002","90","","1303.79","0.05","85","0.5","85","0.5","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Piperazine-1,4-diium bis(tetraiodidoantimonate(III)) tetrahydrate","","- C4 H20 I8 N2 O4 Sb2 -","- C4 H20 I8 N2 O4 Sb2 -","- C8 H40 I16 N4 O8 Sb4 -","2","0.5","EB5060","Bujak, Maciej","Formation and distortion of iodidoantimonates(III): the first isolated [SbI~6~]^3{-^} octahedron","Acta Crystallographica Section B","2017","73","3","432","442","10.1107/S2052520617003420","","","0.71073","MoKα","","0.0304","0.0223","","","0.0363","0.0381","","","","","","1.085","","","","has coordinates,has Fobs","199056","2020-10-21","18:00:00",""
"2108106","6.5154","0.0006","7.4946","0.0007","8.1299","0.0006","64.759","0.009","68.019","0.008","69.5","0.009","324.27","0.06","295","2","295","2","","","","","","","","4","P -1","-P 1","2","","Piperazine-1,4-diium diiodide diiodine","","- C4 H12 I4 N2 -","- C4 H12 I4 N2 -","- C4 H12 I4 N2 -","1","0.5","EB5060","Bujak, Maciej","Formation and distortion of iodidoantimonates(III): the first isolated [SbI~6~]^3{-^} octahedron","Acta Crystallographica Section B","2017","73","3","432","442","10.1107/S2052520617003420","","","0.71073","MoKα","","0.0247","0.0221","","","0.0614","0.0632","","","","","","1.168","","","","has coordinates,has Fobs","199056","2020-10-21","18:00:00",""
"2108107","6.4948","0.0005","7.4032","0.0006","8.0819","0.0005","64.087","0.007","67.276","0.007","69.593","0.007","314.73","0.05","85","0.5","85","0.5","","","","","","","","4","P -1","-P 1","2","","Piperazine-1,4-diium diiodide diiodine","","- C4 H12 I4 N2 -","- C4 H12 I4 N2 -","- C4 H12 I4 N2 -","1","0.5","EB5060","Bujak, Maciej","Formation and distortion of iodidoantimonates(III): the first isolated [SbI~6~]^3{-^} octahedron","Acta Crystallographica Section B","2017","73","3","432","442","10.1107/S2052520617003420","","","0.71073","MoKα","","0.0241","0.0218","","","0.053","0.054","","","","","","1.15","","","","has coordinates,has Fobs","199056","2020-10-21","18:00:00",""
"2108108","8.363","0.004","9.394","0.004","21.648","0.01","78.362","0.005","88.664","0.007","83.547","0.005","1655.2","1.3","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C30 H48 N6 O11 -","- C30 H48 N6 O11 -","- C60 H96 N12 O22 -","2","1","PS5059","Tedesco, Consiglia; Macedi, Eleonora; Meli, Alessandra; Pierri, Giovanni; Della Sala, Giorgio; Drathen, Christina; Fitch, Andrew N.; Vaughan, Gavin B. M.; Izzo, Irene; De Riccardis, Francesco","Synthesis, crystallization, X-ray structural characterization and solid-state assembly of a cyclic hexapeptoid with propargyl and methoxyethyl side chains","Acta Crystallographica Section B","2017","73","3","399","412","10.1107/S2052520617002505","","","0.2952","Synchrotron","","0.0814","0.0731","","","0.1889","0.1953","","","","","","1.138","","","","has coordinates,has Fobs","199057","2020-10-21","18:00:00",""
"2108109","9.0367","0.0017","10.6221","0.0018","18.022","0.003","90","","102.661","0.004","90","","1687.8","0.5","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C30 H46 N6 O10 -","- C30 H46 N6 O10 -","- C60 H92 N12 O20 -","2","0.5","","Tedesco, Consiglia; Macedi, Eleonora; Meli, Alessandra; Pierri, Giovanni; Della Sala, Giorgio; Drathen, Christina; Fitch, Andrew N.; Vaughan, Gavin B. M.; Izzo, Irene; De Riccardis, Francesco","Synthesis, crystallization, X-ray structural characterization and solid-state assembly of a cyclic hexapeptoid with propargyl and methoxyethyl side chains","Acta Crystallographica Section B","2017","73","3","399","412","10.1107/S2052520617002505","","","0.71073","MoKα","","0.1017","0.0606","","","0.1463","0.1733","","","","","","0.916","","","","has coordinates,has Fobs","199057","2020-10-21","18:00:00",""
"2108110","8.3488","0.0007","9.356","0.001","21.546","0.004","78.286","0.015","88.61","0.017","83.572","0.012","1637.6","0.4","100","2","100","","","","","","","","","4","P -1","-P 1","2","","","","- C30 H48 N6 O11 -","- C30 H48 N6 O11 -","- C60 H96 N12 O22 -","2","1","","Tedesco, Consiglia; Macedi, Eleonora; Meli, Alessandra; Pierri, Giovanni; Della Sala, Giorgio; Drathen, Christina; Fitch, Andrew N.; Vaughan, Gavin B. M.; Izzo, Irene; De Riccardis, Francesco","Synthesis, crystallization, X-ray structural characterization and solid-state assembly of a cyclic hexapeptoid with propargyl and methoxyethyl side chains","Acta Crystallographica Section B","2017","73","3","399","412","10.1107/S2052520617002505","powder diffraction","","0.427488","synchrotron","","","","","","","","","0.02392","2.882","","","","","","","has coordinates","199058","2020-10-21","18:00:00",""
"2108111","9.02833","0.00016","10.6182","0.0002","18.0158","0.0004","90","","102.62","0.0014","90","","1685.35","0.06","100","","100","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C30 H46 N6 O10 -","- C30 H46 N6 O10 -","- C60 H92 N12 O20 -","2","0.5","","Tedesco, Consiglia; Macedi, Eleonora; Meli, Alessandra; Pierri, Giovanni; Della Sala, Giorgio; Drathen, Christina; Fitch, Andrew N.; Vaughan, Gavin B. M.; Izzo, Irene; De Riccardis, Francesco","Synthesis, crystallization, X-ray structural characterization and solid-state assembly of a cyclic hexapeptoid with propargyl and methoxyethyl side chains","Acta Crystallographica Section B","2017","73","3","399","412","10.1107/S2052520617002505","powder diffraction","","0.427488","synchrotron","","","","","","","","","0.04091","2.882","","","","","","","has coordinates","199058","2020-10-21","18:00:00",""
"2108112","8.3412","0.0003","9.356","0.0003","21.5561","0.0009","78.318","0.004","88.636","0.004","83.546","0.003","1636.96","0.11","100","2","100","","","","","","","","","4","P -1","-P 1","2","","","","- C30 H48 N6 O11 -","- C30 H48 N6 O11 -","- C60 H96 N12 O22 -","2","1","","Tedesco, Consiglia; Macedi, Eleonora; Meli, Alessandra; Pierri, Giovanni; Della Sala, Giorgio; Drathen, Christina; Fitch, Andrew N.; Vaughan, Gavin B. M.; Izzo, Irene; De Riccardis, Francesco","Synthesis, crystallization, X-ray structural characterization and solid-state assembly of a cyclic hexapeptoid with propargyl and methoxyethyl side chains","Acta Crystallographica Section B","2017","73","3","399","412","10.1107/S2052520617002505","powder diffraction","","0.849893","synchrotron","","","","","","","","","0.0272","1.114","","","","","","","has coordinates","199059","2020-10-21","18:00:00",""
"2108113","9.0297","0.0005","10.6234","0.0006","18.0121","0.0012","90","","102.595","0.006","90","","1686.25","0.18","100","","100","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C30 H46 N6 O10 -","- C30 H46 N6 O10 -","- C60 H92 N12 O20 -","2","0.5","","Tedesco, Consiglia; Macedi, Eleonora; Meli, Alessandra; Pierri, Giovanni; Della Sala, Giorgio; Drathen, Christina; Fitch, Andrew N.; Vaughan, Gavin B. M.; Izzo, Irene; De Riccardis, Francesco","Synthesis, crystallization, X-ray structural characterization and solid-state assembly of a cyclic hexapeptoid with propargyl and methoxyethyl side chains","Acta Crystallographica Section B","2017","73","3","399","412","10.1107/S2052520617002505","powder diffraction","","0.849893","synchrotron","","","","","","","","","0.0371","1.114","","","","","","","has coordinates","199059","2020-10-21","18:00:00",""
"2108114","24.0549","0.0003","4.1291","0.0006","11.3361","0.0016","90","0.005","90","0.006","90","0.005","1126","0.2","297.4","","297.4","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Cu0.966 Pb13.196 S24 Sb6.804 -","- Cu0.956 Pb13.1548 S24 Sb6.8448 -","- Cu0.956 Pb13.1548 S24 Sb6.8448 -","1","0.125","XK5035","Bindi, Luca; Petříček, Václav; Biagioni, Cristian; Plášil, Jakub; Moëlo, Yves","Could incommensurability in sulfosalts be more common than thought? The case of meneghinite, CuPb~13~Sb~7~S~24~","Acta Crystallographica Section B","2017","73","3","369","376","10.1107/S2052520617002657","","x-ray","0.71073","MoKα","","0.0682","0.0479","","","0.1076","0.1145","","","","2.21","2.21","1.97","","","","has coordinates,has Fobs","199060","2020-10-21","18:00:00",""
"2108115","7.4374","0.0009","10.2935","0.0012","16.536","0.002","105.237","0.01","101.641","0.01","95.607","0.012","1181","0.3","103","2","103","2","","","","","","","","6","P -1","-P 1","2","","","","- C24 H29 F4 I N2 O -","- C24 H29 F4 I N2 O -","- C48 H58 F8 I2 N4 O2 -","2","1","BM5091","Saccone, Marco; Siiskonen, Antti; Fernandez-Palacio, Franisco; Priimagi, Arri; Terraneo, Giancarlo; Resnati, Giuseppe; Metrangolo, Pierangelo","Halogen bonding stabilizes a <i>cis</i>-azobenzene derivative in the solid state: a crystallographic study","Acta Crystallographica Section B","2017","73","2","227","233","10.1107/S2052520617003444","","","0.71073","MoKα","","0.0379","0.0301","","","0.0749","0.0795","","","","","","1.071","","","","has coordinates,has Fobs","199061","2020-10-21","18:00:00",""
"2108116","8.5802","0.0016","33.663","0.005","8.752","0.002","90","","109.255","0.016","90","","2386.5","0.8","103","2","103","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C24 H29 F4 I N2 O -","- C24 H29 F4 I N2 O -","- C96 H116 F16 I4 N8 O4 -","4","1","","Saccone, Marco; Siiskonen, Antti; Fernandez-Palacio, Franisco; Priimagi, Arri; Terraneo, Giancarlo; Resnati, Giuseppe; Metrangolo, Pierangelo","Halogen bonding stabilizes a <i>cis</i>-azobenzene derivative in the solid state: a crystallographic study","Acta Crystallographica Section B","2017","73","2","227","233","10.1107/S2052520617003444","","","0.71073","MoKα","","0.0633","0.0367","","","0.0534","0.0587","","","","","","1.047","","","","has coordinates,has Fobs","199061","2020-10-21","18:00:00",""
"2108117","8.4086","0.0005","9.787","0.0005","11.0477","0.0006","90","","90","","90","","909.17","0.09","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C3 H14 N2 O4 S2 -","- C3 H14 N2 O4 S2 -","- C12 H56 N8 O16 S8 -","4","1","EB5057","Brozdowska, Agnieszka; Chojnacki, Jarosław","Chiral and achiral crystals, charge-assisted hydrogen-bond patterns and self-organization of selected solid diaminium thiosulfates","Acta Crystallographica Section B","2017","73","3","507","518","10.1107/S2052520617004802","","","0.71073","MoKα","","0.0427","0.0382","","","0.0905","0.093","","","","","","1.061","","","","has coordinates,has Fobs","199062","2020-10-21","18:00:00",""
"2108118","8.3714","0.0006","9.7607","0.001","10.9874","0.0012","90","","90","","90","","897.79","0.15","120","2","120","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C3 H14 N2 O4 S2 -","- C3 H14 N2 O4 S2 -","- C12 H56 N8 O16 S8 -","4","1","EB5057","Brozdowska, Agnieszka; Chojnacki, Jarosław","Chiral and achiral crystals, charge-assisted hydrogen-bond patterns and self-organization of selected solid diaminium thiosulfates","Acta Crystallographica Section B","2017","73","3","507","518","10.1107/S2052520617004802","","","0.71073","MoKα","","0.0515","0.0443","","","0.1018","0.1078","","","","","","1.044","","","","has coordinates,has Fobs","199062","2020-10-21","18:00:00",""
"2108119","15.4097","0.0008","8.0868","0.0004","15.4133","0.0013","90","","108.249","0.006","90","","1824.1","0.2","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C3 H14 N2 O4 S2 -","- C3 H14 N2 O4 S2 -","- C24 H112 N16 O32 S16 -","8","2","EB5057","Brozdowska, Agnieszka; Chojnacki, Jarosław","Chiral and achiral crystals, charge-assisted hydrogen-bond patterns and self-organization of selected solid diaminium thiosulfates","Acta Crystallographica Section B","2017","73","3","507","518","10.1107/S2052520617004802","","","0.71073","MoKα","","0.0515","0.0454","","","0.1115","0.1197","","","","","","1.046","","","","has coordinates,has Fobs","199062","2020-10-21","18:00:00",""
"2108120","6.0538","0.0005","8.5273","0.0006","9.3869","0.0008","73.623","0.007","82.681","0.007","84.207","0.007","460.05","0.07","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C4 H14 N2 O3 S2 -","- C4 H14 N2 O3 S2 -","- C8 H28 N4 O6 S4 -","2","1","EB5057","Brozdowska, Agnieszka; Chojnacki, Jarosław","Chiral and achiral crystals, charge-assisted hydrogen-bond patterns and self-organization of selected solid diaminium thiosulfates","Acta Crystallographica Section B","2017","73","3","507","518","10.1107/S2052520617004802","","","0.71073","MoKα","","0.0725","0.0529","","","0.114","0.1335","","","","","","1.058","","","","has coordinates,has Fobs","199062","2020-10-21","18:00:00",""
"2108121","11.7872","0.0009","11.7872","0.0009","16.2851","0.0014","90","","90","","90","","2262.6","0.3","120","2","120","2","","","","","","","","5","P 43 21 2","P 4nw 2abw","96","","","","- C5 H16 N2 O3.5 S2 -","- C5 H16 N2 O3.4995 S2 -","- C40 H128 N16 O27.996 S16 -","8","1","EB5057","Brozdowska, Agnieszka; Chojnacki, Jarosław","Chiral and achiral crystals, charge-assisted hydrogen-bond patterns and self-organization of selected solid diaminium thiosulfates","Acta Crystallographica Section B","2017","73","3","507","518","10.1107/S2052520617004802","","","0.71073","MoKα","","0.0674","0.0594","","","0.1592","0.1674","","","","","","1.033","","","","has coordinates,has disorder,has Fobs","199062","2020-10-21","18:00:00",""
"2108122","10.4922","0.001","11.1455","0.0011","11.7015","0.0012","62.299","0.007","74.938","0.008","74.082","0.008","1150.9","0.2","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C6 H18 N2 O3 S2 -","- C6 H18 N2 O3 S2 -","- C24 H72 N8 O12 S8 -","4","2","EB5057","Brozdowska, Agnieszka; Chojnacki, Jarosław","Chiral and achiral crystals, charge-assisted hydrogen-bond patterns and self-organization of selected solid diaminium thiosulfates","Acta Crystallographica Section B","2017","73","3","507","518","10.1107/S2052520617004802","","","0.71073","MoKα","","0.0857","0.0777","","","0.2308","0.2385","","","","","","1.173","","","","has coordinates,has Fobs","199062","2020-10-21","18:00:00",""
"2108123","5.9807","0.0005","14.139","0.001","14.2774","0.001","68.516","0.001","81.348","0.003","86.09","0.003","1110.53","0.14","110","2","110","2","","","","","","","","6","P -1","-P 1","2","","","","- C42 H18 F12 I6 N2 S2 -","- C42 H18 F12 I6 N2 S2 -","- C42 H18 F12 I6 N2 S2 -","1","0.5","AO5024","Wang, Hui; Jin, Wei Jun","Cocrystal assembled by 1,4-diiodotetrafluorobenzene and phenothiazine based on C—I···π/N/S halogen bond and other assisting interactions","Acta Crystallographica Section B","2017","73","2","210","216","10.1107/S2052520617002918","","","0.71073","MoKα","","0.0362","0.032","","","0.0698","0.0729","","","","","","1.088","","","","has coordinates,has Fobs","219800","2020-10-21","18:00:00",""
"2108124","15.3546","0.0007","5.8885","0.0003","11.9905","0.0005","90","","100.762","0.001","90","","1065.06","0.09","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","complex 1","","","- C10 H8 O8 Zn -","- C10 H8 O8 Zn -","- C40 H32 O32 Zn4 -","4","0.5","AO5021","Huang, Xianyu; Chen, Daoliang; He, Mingrui; Li, Jianfeng; Huang, Jiawei; Li, Baolin","Crystal structure and luminescent properties of novel coordination polymers constructed with bifurandicarboxylic acid","Acta Crystallographica Section B","2017","73","4","715","721","10.1107/S2052520617003870","","","0.71073","MoKα","","0.0203","0.0197","","","0.0517","0.052","","","","","","1.101","","","","has coordinates,has Fobs","209316","2020-10-21","18:00:00",""
"2108125","16.1578","0.0011","16.5129","0.0009","21.4877","0.0013","90","","90","","90","","5733.2","0.6","100","2","100","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","complex 2","","","- C26 H22 N2 O14 Zn2 -","- C26 H22 N2 O14 Zn2 -","- C208 H176 N16 O112 Zn16 -","8","1","","Huang, Xianyu; Chen, Daoliang; He, Mingrui; Li, Jianfeng; Huang, Jiawei; Li, Baolin","Crystal structure and luminescent properties of novel coordination polymers constructed with bifurandicarboxylic acid","Acta Crystallographica Section B","2017","73","4","715","721","10.1107/S2052520617003870","","","0.71073","MoKα","","0.0385","0.0276","","","0.0629","0.0682","","","","","","1.044","","","","has coordinates,has Fobs","209315","2020-10-21","18:00:00",""
"2108126","10.9131","0.0005","11.3385","0.0005","17.4385","0.0008","90","","94.215","0.002","90","","2151.97","0.17","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","complex 3","","","- C18 H24 Cd N2 O9 -","- C18 H24 Cd N2 O9 -","- C72 H96 Cd4 N8 O36 -","4","1","","Huang, Xianyu; Chen, Daoliang; He, Mingrui; Li, Jianfeng; Huang, Jiawei; Li, Baolin","Crystal structure and luminescent properties of novel coordination polymers constructed with bifurandicarboxylic acid","Acta Crystallographica Section B","2017","73","4","715","721","10.1107/S2052520617003870","","","0.71073","MoKα","","0.0201","0.0167","","","0.0394","0.0409","","","","","","1.061","","","","has coordinates,has Fobs","281689","2023-03-07","09:04:01",""
"2108127","5.5872","0.0004","6.6969","0.0005","10.5753","0.0008","77.217","0.002","74.884","0.002","70.434","0.002","356.02","0.05","100","2","100","2","","","","","","","","5","P -1","-P 1","2","complex 4","","","- C10 H16 Co N0 O12 -","- C10 H16 Co O12 -","- C10 H16 Co O12 -","1","0.5","","Huang, Xianyu; Chen, Daoliang; He, Mingrui; Li, Jianfeng; Huang, Jiawei; Li, Baolin","Crystal structure and luminescent properties of novel coordination polymers constructed with bifurandicarboxylic acid","Acta Crystallographica Section B","2017","73","4","715","721","10.1107/S2052520617003870","","","0.71073","MoKα","","0.0419","0.0404","","","0.1093","0.1106","","","","","","1.069","","","","has coordinates,has Fobs","209316","2020-10-21","18:00:00",""
"2108128","16.1449","0.0007","7.8881","0.0003","11.4702","0.0005","90","","128.842","0.004","90","","1137.75","0.1","293","2","293","2","","","","","","","","5","C 1 2 1","C 2y","5","","","","- C12 H29 Br2 Ca O15 -","- C12 H29 Br2 Ca O15 -","- C24 H58 Br4 Ca2 O30 -","2","0.5","AO5028","Marabello, Domenica; Antoniotti, Paola; Benzi, Paola; Canepa, Carlo; Mortati, Leonardo; Sassi, Maria Paola","Synthesis, structure and non-linear optical properties of new isostructural β-<small>D</small>-fructopyranose alkaline halide metal‒organic frameworks: a theoretical and an experimental study","Acta Crystallographica Section B","2017","73","4","737","743","10.1107/S2052520617005285","","","0.71073","MoKα","","0.0406","0.0335","","","0.0716","0.076","","","","","","1.049","","","","has coordinates,has Fobs","199399","2020-10-21","18:00:00",""
"2108129","16.439","0.0012","8.024","0.0005","11.1931","0.0008","90","","128.142","0.007","90","","1161.2","0.18","293","2","293","2","","","","","","","","5","C 1 2 1","C 2y","5","","","","- C12 H29 Br2 O15 Sr -","- C12 H29 Br2 O15 Sr -","- C24 H58 Br4 O30 Sr2 -","2","0.5","","Marabello, Domenica; Antoniotti, Paola; Benzi, Paola; Canepa, Carlo; Mortati, Leonardo; Sassi, Maria Paola","Synthesis, structure and non-linear optical properties of new isostructural β-<small>D</small>-fructopyranose alkaline halide metal‒organic frameworks: a theoretical and an experimental study","Acta Crystallographica Section B","2017","73","4","737","743","10.1107/S2052520617005285","","","0.71073","MoKα","","0.0781","0.0497","","","0.0805","0.0961","","","","","","1.002","","","","has coordinates,has Fobs","199399","2020-10-21","18:00:00",""
"2108130","7.84809","0.00013","5.89857","0.00012","14.6898","0.0003","90","","100.338","0.0018","90","","668.99","0.02","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C7 H6 O2 S -","- C7 H6 O2 S -","- C28 H24 O8 S4 -","4","1","LC5088","Pavan, Mysore. S; Sarkar, Sounak; Row, Tayur N. Guru","Exploring the rare S—H···S hydrogen bond using charge density analysis in isomers of mercaptobenzoic acid","Acta Crystallographica Section B","2017","73","4","626","633","10.1107/S2052520617008344","","","0.71073","MoKα","","0.0451","0.0331","","","0.0869","0.0933","","","","","","1.049","","","","has coordinates,has Fobs","199400","2020-10-21","18:00:00",""
"2108131","4.7811","0.001","5.7441","0.0009","25.353","0.005","90","","94.49","0.02","90","","694.1","0.2","100","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C7 H6 O2 S -","- C7 H6 O2 S -","- C28 H24 O8 S4 -","4","1","","Pavan, Mysore. S; Sarkar, Sounak; Row, Tayur N. Guru","Exploring the rare S—H···S hydrogen bond using charge density analysis in isomers of mercaptobenzoic acid","Acta Crystallographica Section B","2017","73","4","626","633","10.1107/S2052520617008344","","","0.71073","MoKα","","0.1189","0.0715","","","0.1503","0.1781","","","","","","1.033","","","","has coordinates,has Fobs","199400","2020-10-21","18:00:00",""
"2108132","3.863","0.0003","6.0337","0.0006","14.4721","0.001","91.302","0.007","93.062","0.007","92.925","0.008","336.29","0.05","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","","","- C7 H6 O2 S -","- C7 H6 O2 S -","- C14 H12 O4 S2 -","2","1","","Pavan, Mysore. S; Sarkar, Sounak; Row, Tayur N. Guru","Exploring the rare S—H···S hydrogen bond using charge density analysis in isomers of mercaptobenzoic acid","Acta Crystallographica Section B","2017","73","4","626","633","10.1107/S2052520617008344","","","0.71073","MoKα","","0.054","0.0408","","","0.0952","0.1037","","","","","","1.061","","","","has coordinates,has Fobs","199400","2020-10-21","18:00:00",""
"2108133","7.446","0.0003","8.8942","0.0004","9.2799","0.0006","114.992","0.003","94.904","0.004","108.68","0.003","509.94","0.05","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C18 H12 N6 Ni S4 -","- C18 H12 N6 Ni S4 -","- C18 H12 N6 Ni S4 -","1","0.5","LC5076","Chuang, Yu-Chun; Sheu, Chou-Fu; Lee, Gene-Hsiang; Chen, Yu-Sheng; Wang, Yu","Charge density studies of 3<i>d</i> metal (Ni/Cu) complexes with a non-innocent ligand","Acta Crystallographica Section B","2017","73","4","634","642","10.1107/S2052520617007119","","","0.71073","MoKα","","0.0217","0.019","","","0.0551","0.0568","","","","","","1.113","","","","has coordinates,has Fobs","199401","2020-10-21","18:00:00",""
"2108134","16.1805","0.001","6.3567","0.0005","17.0872","0.0007","90","","116.837","0.005","90","","1568.2","0.18","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C13 H6 N5 Ni S4 -","- C13 H6 N5 Ni S4 -","- C52 H24 N20 Ni4 S16 -","4","1","","Chuang, Yu-Chun; Sheu, Chou-Fu; Lee, Gene-Hsiang; Chen, Yu-Sheng; Wang, Yu","Charge density studies of 3<i>d</i> metal (Ni/Cu) complexes with a non-innocent ligand","Acta Crystallographica Section B","2017","73","4","634","642","10.1107/S2052520617007119","","","0.71073","MoKα","","0.0367","0.0287","","","0.0775","0.0807","","","","","","1.283","","","","has coordinates,has Fobs","199401","2020-10-21","18:00:00",""
"2108135","7.5458","0.0003","9.0111","0.0007","9.2574","0.0003","115.334","0.004","95.223","0.004","108.563","0.004","520.01","0.06","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C18 H12 Cu N6 S4 -","- C18 H12 Cu N6 S4 -","- C18 H12 Cu N6 S4 -","1","0.5","","Chuang, Yu-Chun; Sheu, Chou-Fu; Lee, Gene-Hsiang; Chen, Yu-Sheng; Wang, Yu","Charge density studies of 3<i>d</i> metal (Ni/Cu) complexes with a non-innocent ligand","Acta Crystallographica Section B","2017","73","4","634","642","10.1107/S2052520617007119","","","0.71073","MoKα","","0.026","0.0222","","","0.0658","0.0675","","","","","","1.142","","","","has coordinates,has Fobs","199401","2020-10-21","18:00:00",""
"2108136","17.418","0.004","6.1838","0.0012","18.165","0.004","90","","126.93","0.03","90","","1564","0.8","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C13 H6 Cu N5 S4 -","- C13 H6 Cu N5 S4 -","- C52 H24 Cu4 N20 S16 -","4","1","","Chuang, Yu-Chun; Sheu, Chou-Fu; Lee, Gene-Hsiang; Chen, Yu-Sheng; Wang, Yu","Charge density studies of 3<i>d</i> metal (Ni/Cu) complexes with a non-innocent ligand","Acta Crystallographica Section B","2017","73","4","634","642","10.1107/S2052520617007119","","","0.71073","MoKα","","0.0687","0.0358","","","0.0654","0.0748","","","","","","1.077","","","","has coordinates,has Fobs","199401","2020-10-21","18:00:00",""
"2108137","7.4307","0.0002","8.9072","0.0002","9.2445","0.0002","115.167","0.001","94.727","0.001","108.525","0.001","507.94","0.02","15","2","15","2","","","","","","","","5","P -1","-P 1","2","","","","- C18 H12 N6 Ni S4 -","- C18 H12 N6 Ni S4 -","- C18 H12 N6 Ni S4 -","1","0.5","","Chuang, Yu-Chun; Sheu, Chou-Fu; Lee, Gene-Hsiang; Chen, Yu-Sheng; Wang, Yu","Charge density studies of 3<i>d</i> metal (Ni/Cu) complexes with a non-innocent ligand","Acta Crystallographica Section B","2017","73","4","634","642","10.1107/S2052520617007119","","","0.41328","","","0.0219","0.0192","","","0.0561","0.0577","","","","","","1.047","","","","has coordinates,has Fobs","199401","2020-10-21","18:00:00",""
"2108138","16.0654","0.0005","6.3464","0.0002","17.0333","0.0005","90","","116.606","0.001","90","","1552.77","0.08","15","2","15","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C13 H6 N5 Ni S4 -","- C13 H6 N5 Ni S4 -","- C52 H24 N20 Ni4 S16 -","4","1","","Chuang, Yu-Chun; Sheu, Chou-Fu; Lee, Gene-Hsiang; Chen, Yu-Sheng; Wang, Yu","Charge density studies of 3<i>d</i> metal (Ni/Cu) complexes with a non-innocent ligand","Acta Crystallographica Section B","2017","73","4","634","642","10.1107/S2052520617007119","","","0.41328","","","0.0286","0.0229","","","0.0599","0.0623","","","","","","1.019","","","","has coordinates,has Fobs","199401","2020-10-21","18:00:00",""
"2108139","12.655","0.003","7.6693","0.0019","15.934","0.004","90","","106.636","0.005","90","","1481.7","0.6","296.15","","296.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C13 H15 Co N2 O7 -","- C13 H15 Co N2 O7 -","- C52 H60 Co4 N8 O28 -","4","1","LC5089","Cox, Jordan M.; Walton, Ian M.; Bateman, Gage; Benson, Cassidy A.; Mitchell, Travis; Sylvester, Eric; Chen, Yu-Sheng; Benedict, Jason B.","Solvent exchange in a metal‒organic framework single crystal monitored by dynamic <i>in situ</i> X-ray diffraction","Acta Crystallographica Section B","2017","73","4","669","674","10.1107/S2052520617008447","","","0.40651","synchrotron","","0.1163","0.058","","","0.118","0.1419","","","","","","1.013","","","","has coordinates,has Fobs","199402","2020-10-21","18:00:00",""
"2108140","12.899","0.009","7.638","0.007","16.085","0.011","90","","108.337","0.011","90","","1504","2","296.15","","296.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C15 H17 Co N2 O6 -","- C15 H17 Co N2 O6 -","- C60 H68 Co4 N8 O24 -","4","1","","Cox, Jordan M.; Walton, Ian M.; Bateman, Gage; Benson, Cassidy A.; Mitchell, Travis; Sylvester, Eric; Chen, Yu-Sheng; Benedict, Jason B.","Solvent exchange in a metal‒organic framework single crystal monitored by dynamic <i>in situ</i> X-ray diffraction","Acta Crystallographica Section B","2017","73","4","669","674","10.1107/S2052520617008447","","","0.40651","synchrotron","","0.1385","0.0859","","","0.174","0.1976","","","","","","1.106","","","","has coordinates,has Fobs","199402","2020-10-21","18:00:00",""
"2108141","12.631","0.002","7.5996","0.0014","16.109","0.003","90","","109.223","0.003","90","","1460.1","0.4","296.15","","296.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C15 H15 Co N2 O5 -","- C15 H15 Co N2 O5 -","- C60 H60 Co4 N8 O20 -","4","1","","Cox, Jordan M.; Walton, Ian M.; Bateman, Gage; Benson, Cassidy A.; Mitchell, Travis; Sylvester, Eric; Chen, Yu-Sheng; Benedict, Jason B.","Solvent exchange in a metal‒organic framework single crystal monitored by dynamic <i>in situ</i> X-ray diffraction","Acta Crystallographica Section B","2017","73","4","669","674","10.1107/S2052520617008447","","","0.40651","synchrotron","","0.1074","0.0722","","","0.1623","0.1788","","","","","","1.082","","","","has coordinates,has Fobs","199402","2020-10-21","18:00:00",""
"2108142","11.4405","0.0003","11.4405","0.0003","11.4405","0.0003","90","","90","","90","","1497.39","0.07","30","0.3","30","0.3","","","","","","","","4","I a -3 d","-I 4bd 2c 3","230","pyrope","","","- Al2 Mg3 O12 Si3 -","- Al2 Mg3 O12 Si3 -","- Al16 Mg24 O96 Si24 -","8","0.0833333","PI5032","Destro, Riccardo; Ruffo, Riccardo; Roversi, Pietro; Soave, Raffaella; Loconte, Laura; Lo Presti, Leonardo","Anharmonic motions <i>versus</i> dynamic disorder at the Mg ion from the charge densities in pyrope (Mg~3~Al~2~Si~3~O~12~) crystals at 30K: six of one, half a dozen of the other","Acta Crystallographica Section B","2017","73","4","722","736","10.1107/S2052520617006102","","","0.71073","MoKα","","0.0084","0.0084","","","0.0081","0.0081","","","","","","0.7596","","","","has coordinates","199403","2020-10-21","18:00:00",""
"2108143","9.34","","19.482","","8.634","","90","","115.13","","90","","1422.35","","","","293","2","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C28 H38 N4 O4 S2 -","- C28 H38 N4 O4 S2 -","- C56 H76 N8 O8 S4 -","2","0.5","XF5001","Voufack, Ariste Bolivard; Claiser, Nicolas; Lecomte, Claude; Pillet, Sébastien; Pontillon, Yves; Gillon, Béatrice; Yan, Zeyin; Gillet, Jean-Michel; Marazzi, Marco; Genoni, Alessandro; Souhassou, Mohamed","When combined X-ray and polarized neutron diffraction data challenge high-level calculations: spin-resolved electron density of an organic radical","Acta Crystallographica Section B","2017","73","4","544","549","10.1107/S2052520617008241","","","0.71073","MoKα","","","","","","","","","","","","","","","","","has coordinates,has Fobs","199404","2020-10-21","18:00:00",""
"2108144","8.8423","0.0005","12.2033","0.0016","9.1817","0.0012","90","","92.78","0.006","90","","989.59","0.19","293","2","293","2","","","1800000","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C16 H10 O2 -","- C16 H10 O2 -","- C64 H40 O8 -","4","1","","Casati, Nicola; Genoni, Alessandro; Meyer, Benjamin; Krawczuk, Anna; Macchi, Piero","Exploring charge density analysis in crystals at high pressure: data collection, data analysis and advanced modelling","Acta Crystallographica Section B","2017","73","4","584","597","10.1107/S2052520617008356","","","0.31","synchrotron","","0.1033","0.0691","","","0.1865","0.2239","","","","","","1.052","","","","has coordinates","199405","2020-10-21","18:00:00",""
"2108145","8.7168","0.0004","11.8642","0.0013","8.8601","0.001","90","","92.569","0.005","90","","915.37","0.15","293","2","293","2","","","4350000","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C16 H10 O2 -","- C16 H10 O2 -","- C64 H40 O8 -","4","1","","Casati, Nicola; Genoni, Alessandro; Meyer, Benjamin; Krawczuk, Anna; Macchi, Piero","Exploring charge density analysis in crystals at high pressure: data collection, data analysis and advanced modelling","Acta Crystallographica Section B","2017","73","4","584","597","10.1107/S2052520617008356","","","0.31","synchrotron","","0.0943","0.0687","","","0.1754","0.2044","","","","","","1.073","","","","has coordinates","199405","2020-10-21","18:00:00",""
"2108146","8.6563","0.0004","11.7038","0.0012","8.714","0.001","90","","92.652","0.006","90","","881.88","0.14","293","2","293","2","","","5800000","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C16 H10 O2 -","- C16 H10 O2 -","- C64 H40 O8 -","4","1","","Casati, Nicola; Genoni, Alessandro; Meyer, Benjamin; Krawczuk, Anna; Macchi, Piero","Exploring charge density analysis in crystals at high pressure: data collection, data analysis and advanced modelling","Acta Crystallographica Section B","2017","73","4","584","597","10.1107/S2052520617008356","","","0.31","synchrotron","","0.0859","0.0635","","","0.1495","0.1734","","","","","","1.066","","","","has coordinates","199405","2020-10-21","18:00:00",""
"2108147","8.5923","0.0005","11.5463","0.0014","8.584","0.001","90","","92.826","0.006","90","","850.58","0.15","293","2","293","2","","","7950000","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C16 H10 O2 -","- C16 H10 O2 -","- C64 H40 O8 -","4","1","","Casati, Nicola; Genoni, Alessandro; Meyer, Benjamin; Krawczuk, Anna; Macchi, Piero","Exploring charge density analysis in crystals at high pressure: data collection, data analysis and advanced modelling","Acta Crystallographica Section B","2017","73","4","584","597","10.1107/S2052520617008356","","","0.31","synchrotron","","0.086","0.0596","","","0.1321","0.153","","","","","","1.053","","","","has coordinates","199405","2020-10-21","18:00:00",""
"2108148","8.5652","0.0005","11.4704","0.0016","8.5109","0.0012","90","","92.95","0.008","90","","835.06","0.17","293","2","293","2","","","9500000","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C16 H10 O2 -","- C16 H10 O2 -","- C64 H40 O8 -","4","1","","Casati, Nicola; Genoni, Alessandro; Meyer, Benjamin; Krawczuk, Anna; Macchi, Piero","Exploring charge density analysis in crystals at high pressure: data collection, data analysis and advanced modelling","Acta Crystallographica Section B","2017","73","4","584","597","10.1107/S2052520617008356","","","0.31","synchrotron","","0.0883","0.0525","","","0.1262","0.1499","","","","","","1.039","","","","has coordinates","199405","2020-10-21","18:00:00",""
"2108149","8.6187","0.0003","11.5861","0.0006","8.6105","0.0003","90","","92.788","0.003","90","","858.8","0.06","293","2","293","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C16 H10 O2 -","- C16 H10 O2 -","- C64 H40 O8 -","4","1","","Casati, Nicola; Genoni, Alessandro; Meyer, Benjamin; Krawczuk, Anna; Macchi, Piero","Exploring charge density analysis in crystals at high pressure: data collection, data analysis and advanced modelling","Acta Crystallographica Section B","2017","73","4","584","597","10.1107/S2052520617008356","","","0.31073","","","0.138","0.068","","","","0.063","","","","","","1.798","","","","has coordinates","199406","2020-10-21","18:00:00",""
"2108150","8.063","0.0003","10.4358","0.0005","16.0092","0.0007","90","","90","","90","","1347.08","0.1","100","","100","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C9 H12 K N2 O9 P -","- C9 H12 K N2 O9 P -","- C36 H48 K4 N8 O36 P4 -","4","1","LC5080","Jarzembska, Katarzyna N.; Ślepokura, Katarzyna; Kamiński, Radosław; Gutmann, Matthias J.; Dominiak, Paulina M.; Woźniak, Krzysztof","Multi-temperature study of potassium uridine-5'-monophosphate: electron density distribution and anharmonic motion modelling","Acta Crystallographica Section B","2017","73","4","550","564","10.1107/S2052520617005534","","","0.71073","MoKα","","0.0124","0.011","","","0.0141","0.0141","","","","","","0.844","","","","has coordinates","199407","2020-10-21","18:00:00",""
"2108151","8.0754","0.0016","10.387","0.002","16","0.003","90","","90","","90","","1342.1","0.4","10","","10","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C9 H12 K N2 O9 P -","- C9 H12 K N2 O9 P -","- C36 H48 K4 N8 O36 P4 -","4","1","","Jarzembska, Katarzyna N.; Ślepokura, Katarzyna; Kamiński, Radosław; Gutmann, Matthias J.; Dominiak, Paulina M.; Woźniak, Krzysztof","Multi-temperature study of potassium uridine-5'-monophosphate: electron density distribution and anharmonic motion modelling","Acta Crystallographica Section B","2017","73","4","550","564","10.1107/S2052520617005534","","","","neutron","","0.0827","0.0811","","","0.0868","0.0885","","","","","","2.74","","","","has coordinates","199407","2020-10-21","18:00:00",""
"2108152","8.0778","0.0002","10.4023","0.0003","16.0137","0.0004","90","","90","","90","","1345.59","0.06","10","","10","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C9 H12 K N2 O9 P -","- C9 H12 K N2 O9 P -","- C36 H48 K4 N8 O36 P4 -","4","1","","Jarzembska, Katarzyna N.; Ślepokura, Katarzyna; Kamiński, Radosław; Gutmann, Matthias J.; Dominiak, Paulina M.; Woźniak, Krzysztof","Multi-temperature study of potassium uridine-5'-monophosphate: electron density distribution and anharmonic motion modelling","Acta Crystallographica Section B","2017","73","4","550","564","10.1107/S2052520617005534","","","0.71073","MoKα","","0.0154","0.0148","","","0.018","0.018","","","","","","0.836","","","","has coordinates","199407","2020-10-21","18:00:00",""
"2108153","8.067","0.0002","10.4871","0.0003","16.0561","0.0004","90","","90","","90","","1358.34","0.06","200","","200","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C9 H12 K N2 O9 P -","- C9 H12 K N2 O9 P -","- C36 H48 K4 N8 O36 P4 -","4","1","","Jarzembska, Katarzyna N.; Ślepokura, Katarzyna; Kamiński, Radosław; Gutmann, Matthias J.; Dominiak, Paulina M.; Woźniak, Krzysztof","Multi-temperature study of potassium uridine-5'-monophosphate: electron density distribution and anharmonic motion modelling","Acta Crystallographica Section B","2017","73","4","550","564","10.1107/S2052520617005534","","","0.71073","MoKα","","0.0232","0.0171","","","0.0185","0.0185","","","","","","0.893","","","","has coordinates","199407","2020-10-21","18:00:00",""
"2108154","8.0835","0.0002","10.5221","0.0003","16.0738","0.0004","90","","90","","90","","1367.16","0.06","300","","300","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C9 H12 K N2 O9 P -","- C9 H12 K N2 O9 P -","- C36 H48 K4 N8 O36 P4 -","4","1","","Jarzembska, Katarzyna N.; Ślepokura, Katarzyna; Kamiński, Radosław; Gutmann, Matthias J.; Dominiak, Paulina M.; Woźniak, Krzysztof","Multi-temperature study of potassium uridine-5'-monophosphate: electron density distribution and anharmonic motion modelling","Acta Crystallographica Section B","2017","73","4","550","564","10.1107/S2052520617005534","","","0.71073","MoKα","","0.0336","0.0194","","","0.0222","0.0222","","","","","","1.043","","","","has coordinates","199407","2020-10-21","18:00:00",""
"2108158","5.707","0.002","4.82","0.002","11.436","0.002","90","","94.75","0.05","90","","313.5","0.18","293","2","293","2","0.5","","","","","","Sigma Aldrich","3","P 1 21/c 1","-P 2ybc","14","Phosphoric acid","Phosphoric acid","","- H3 O4 P -","- H3 O4 P -","- H12 O16 P4 -","4","1","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","","","0.71073","MoKα","","0.0989","0.072","","","0.186","0.2169","","","","","","0.982","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108159","4.619","0.005","8.479","0.017","14.38","0.03","90","","90","","90","","563.2","1.7","293","2","293","2","1.8","","","","","","Sigma Aldrich","3","P 21 21 21","P 2ac 2ab","19","Phosphoric acid","Phosphoric acid","","- H3 O4 P -","- H3 O4 P -","- H24 O32 P8 -","8","2","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","","","0.71073","MoKα","","0.169","0.1219","","","0.2702","0.3223","","","","","","1.104","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108160","5.7493","0.0005","4.83921","0.00033","11.617","0.0008","90","","95.15","0.007","90","","321.9","0.04","295","","295","","0.01","","","","","","Sigma Aldrich","3","P 1 21/c 1","-P 2ybc","14","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D12 O16 P4 -","4","1","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.1901","","1.13","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108161","5.6927","0.0004","4.81609","0.00027","11.4468","0.0007","90","","94.704","0.006","90","","312.77","0.03","295","","295","","0.44","","","","","","Sigma Aldrich","3","P 1 21/c 1","-P 2ybc","14","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D12 O16 P4 -","4","1","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.2216","","1.27","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108162","5.6334","0.0004","4.78996","0.00032","11.3055","0.0008","90","","94.255","0.007","90","","304.22","0.04","295","","295","","0.93","","","","","","Sigma Aldrich","3","P 1 21/c 1","-P 2ybc","14","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D12 O16 P4 -","4","1","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.1966","","1.33","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108163","5.5686","0.0004","4.7647","0.0004","11.1762","0.0009","90","","93.81","0.007","90","","295.88","0.04","295","","295","","1.5","","","","","","Sigma Aldrich","3","P 1 21/c 1","-P 2ybc","14","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D12 O16 P4 -","4","1","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.159","","1.3","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108164","5.5356","0.0005","4.7522","0.0004","11.1169","0.0009","90","","93.561","0.008","90","","291.88","0.04","295","","295","","1.79","","","","","","Sigma Aldrich","3","P 1 21/c 1","-P 2ybc","14","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D12 O16 P4 -","4","1","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.1683","","1.28","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108165","5.5049","0.0005","4.7401","0.0004","11.0668","0.001","90","","93.355","0.009","90","","288.28","0.04","295","","295","","2.09","","","","","","Sigma Aldrich","3","P 1 21/c 1","-P 2ybc","14","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D12 O16 P4 -","4","1","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.1481","","1.35","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108166","5.4357","0.0006","4.7148","0.0005","10.9698","0.0012","90","","92.874","0.011","90","","280.78","0.05","295","","295","","2.79","","","","","","Sigma Aldrich","3","P 1 21/c 1","-P 2ybc","14","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D12 O16 P4 -","4","1","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.1492","","1.35","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108167","5.403","0.0007","4.7036","0.0006","10.9238","0.0014","90","","92.633","0.013","90","","277.32","0.06","295","","295","","3.17","","","","","","Sigma Aldrich","3","P 1 21/c 1","-P 2ybc","14","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D12 O16 P4 -","4","1","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.1145","","1.36","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108168","5.7466","0.0008","4.8378","0.0007","11.6028","0.0015","90","","95.107","0.013","90","","321.29","0.08","295","","295","","0.04","","","","","","Sigma Aldrich","3","P 1 21/c 1","-P 2ybc","14","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D12 O16 P4 -","4","1","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.3058","","0.87","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108169","4.6648","0.0004","8.6057","0.0007","14.5932","0.0011","90","","90","","90","","585.83","0.08","295","","295","","0.86","","","","","","Sigma Aldrich","3","P 21 21 21","P 2ac 2ab","19","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D24 O32 P8 -","8","2","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.1366","","1.32","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108170","4.6494","0.0005","8.558","0.0009","14.5078","0.0014","90","","90","","90","","577.26","0.1","295","","295","","1.24","","","","","","Sigma Aldrich","3","P 21 21 21","P 2ac 2ab","19","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D24 O32 P8 -","8","2","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.1263","","1.34","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108171","4.6332","0.0006","8.5169","0.001","14.4323","0.0015","90","","90","","90","","569.51","0.12","295","","295","","1.65","","","","","","Sigma Aldrich","3","P 21 21 21","P 2ac 2ab","19","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D24 O32 P8 -","8","2","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.0979","","1.31","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108172","4.6206","0.0005","8.481","0.0009","14.388","0.0014","90","","90","","90","","563.83","0.1","295","","295","","1.97","","","","","","Sigma Aldrich","3","P 21 21 21","P 2ac 2ab","19","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D24 O32 P8 -","8","2","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.1002","","1.2","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108173","4.6022","0.0005","8.4597","0.0009","14.3291","0.0014","90","","90","","90","","557.88","0.1","295","","295","","2.32","","","","","","Sigma Aldrich","3","P 21 21 21","P 2ac 2ab","19","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D24 O32 P8 -","8","2","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.1086","","1.2","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108174","4.598","0.0006","8.4429","0.001","14.3036","0.0016","90","","90","","90","","555.27","0.12","295","","295","","2.45","","","","","","Sigma Aldrich","3","P 21 21 21","P 2ac 2ab","19","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D24 O32 P8 -","8","2","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.1559","","1.02","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108175","4.5932","0.0005","8.4323","0.0008","14.2795","0.0013","90","","90","","90","","553.06","0.09","295","","295","","2.63","","","","","","Sigma Aldrich","3","P 21 21 21","P 2ac 2ab","19","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D24 O32 P8 -","8","2","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.0949","","1.23","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108176","4.5868","0.0007","8.4232","0.0013","14.2653","0.0019","90","","90","","90","","551.15","0.14","295","","295","","2.78","","","","","","Sigma Aldrich","3","P 21 21 21","P 2ac 2ab","19","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D24 O32 P8 -","8","2","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.1234","","0.96","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108177","4.5831","0.0005","8.411","0.0009","14.2424","0.0014","90","","90","","90","","549.02","0.1","295","","295","","2.91","","","","","","Sigma Aldrich","3","P 21 21 21","P 2ac 2ab","19","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D24 O32 P8 -","8","2","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.0952","","1.2","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108178","4.5791","0.0008","8.4031","0.0014","14.2214","0.0021","90","","90","","90","","547.22","0.15","295","","295","","3.04","","","","","","Sigma Aldrich","3","P 21 21 21","P 2ac 2ab","19","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D24 O32 P8 -","8","2","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.156","","1","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108179","4.5689","0.0007","8.3733","0.0012","14.1755","0.0018","90","","90","","90","","542.31","0.13","295","","295","","3.42","","","","","","Sigma Aldrich","3","P 21 21 21","P 2ac 2ab","19","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D24 O32 P8 -","8","2","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.1236","","1.07","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108180","4.5639","0.0006","8.3606","0.001","14.1535","0.0015","90","","90","","90","","540.05","0.11","295","","295","","3.6","","","","","","Sigma Aldrich","3","P 21 21 21","P 2ac 2ab","19","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D24 O32 P8 -","8","2","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.1029","","1.2","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108181","4.5599","0.0009","8.3496","0.0015","14.1332","0.0023","90","","90","","90","","538.1","0.17","295","","295","","3.74","","","","","","Sigma Aldrich","3","P 21 21 21","P 2ac 2ab","19","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D24 O32 P8 -","8","2","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.1292","","1.01","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108182","4.5549","0.0007","8.3362","0.0012","14.1067","0.0018","90","","90","","90","","535.64","0.13","295","","295","","3.96","","","","","","Sigma Aldrich","3","P 21 21 21","P 2ac 2ab","19","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D24 O32 P8 -","8","2","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.1104","","1.14","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108183","4.5456","0.0007","8.3104","0.0013","14.0631","0.0019","90","","90","","90","","531.24","0.14","295","","295","","4.36","","","","","","Sigma Aldrich","3","P 21 21 21","P 2ac 2ab","19","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D24 O32 P8 -","8","2","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.106","","1.17","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108184","4.5338","0.0007","8.2726","0.0012","13.9867","0.0018","90","","90","","90","","524.59","0.13","295","","295","","5.02","","","","","","Sigma Aldrich","3","P 21 21 21","P 2ac 2ab","19","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D24 O32 P8 -","8","2","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.0868","","1.27","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108185","4.5214","0.0006","8.2332","0.0011","13.9189","0.0016","90","","90","","90","","518.14","0.11","295","","295","","5.66","","","","","","Sigma Aldrich","3","P 21 21 21","P 2ac 2ab","19","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D24 O32 P8 -","8","2","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.0562","","1.09","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108186","4.5121","0.0007","8.2009","0.0012","13.8569","0.0017","90","","90","","90","","512.75","0.13","295","","295","","6.26","","","","","","Sigma Aldrich","3","P 21 21 21","P 2ac 2ab","19","Phosphoric acid","Phosphoric acid","","- D3 O4 P -","- D3 O4 P -","- D24 O32 P8 -","8","2","","Bull, Craig L.; Funnell, Nicholas P.; Pulham, Colin R.; Marshall, William G.; Allan, David R.","A new high-pressure polymorph of phosphoric acid","Acta Crystallographica Section B","2017","73","6","1068","1074","10.1107/S205252061701441X","powder diffraction","","","Neutron","","","","","","","","0.0511","","1.06","","","","","","","has coordinates","205692","2020-10-21","18:00:00",""
"2108187","11.0366","0.0004","13.2899","0.0005","6.3763","0.0002","90","","99.548","0.002","90","","922.29","0.06","100","1","100","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","compound 1alpha","","","- C10 H11 N O2 -","- C10 H11 N O2 -","- C40 H44 N4 O8 -","4","0.5","","Truong, Khai-Nghi; Merkens, Carina; Meven, Martin; Faßbänder, Björn; Dronskowski, Richard; Englert, Ulli","Phase transition and proton ordering at 50K in 3-(pyridin-4-yl)pentane-2,4-dione","Acta Crystallographica Section B","2017","73","6","1172","1178","10.1107/S2052520617015591","","","0.793","neutrons","","0.126","0.0815","","","0.1867","0.2208","","","","","","1.086","","","","has coordinates,has disorder,has Fobs","205693","2020-10-21","18:00:00",""
"2108188","6.2755","0.0002","8.6368","0.0002","8.657","0.0002","101.482","0.003","96.2307","0.0013","96.0785","0.0013","453.17","0.02","2.5","0.5","2.5","0.5","","","","","","","","4","P -1","-P 1","2","compound 1beta","","","- C10 H11 N O2 -","- C10 H11 N O2 -","- C20 H22 N2 O4 -","2","1","","Truong, Khai-Nghi; Merkens, Carina; Meven, Martin; Faßbänder, Björn; Dronskowski, Richard; Englert, Ulli","Phase transition and proton ordering at 50K in 3-(pyridin-4-yl)pentane-2,4-dione","Acta Crystallographica Section B","2017","73","6","1172","1178","10.1107/S2052520617015591","","","0.793","neutrons","","0.146","0.1069","","","0.2514","0.2844","","","","","","1.084","","","","has coordinates,has Fobs","205693","2020-10-21","18:00:00",""
"2108189","12.1963","0.0002","7.4652","0.0002","16.4793","0.0004","90","","96.055","0.001","90","","1492.03","0.06","293","2","293","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","'Potassium tetrachlorobis(dimethyl sulfoxide)iridate(III) monohydrate'","'Potassium tetrachlorobis(dimethyl sulfoxide)iridate(III) monohydrate'","","- C4 H14 Cl4 Ir K O3 S2 -","- C4 H14 Cl4 Ir K O3 S2 -","- C16 H56 Cl16 Ir4 K4 O12 S8 -","4","1","LO5014","Ridgway, Benjamin M.; Foi, Ana; Corrêa, Rodrigo S.; Bikiel, Damian E.; Ellena, Javier; Doctorovich, Fabio; Di Salvo, Florencia","Conformational and structural diversity of iridium dimethyl sulfoxide complexes","Acta Crystallographica Section B","2017","73","6","1032","1042","10.1107/S2052520617011490","","x-ray","0.71073","MoKα","","0.0302","0.0295","","","0.0613","0.0617","","","","","","1.133","","","","has coordinates,has Fobs","205694","2020-10-21","18:00:00",""
"2108190","12.753","0.0004","7.8356","0.0002","15.3277","0.0005","90","","111.581","0.002","90","","1424.29","0.08","293","2","293","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","'Potassium tetrachlorobis(dimethyl sulfoxide)iridate(III) 0.25-hydrate'","'Potassium tetrachlorobis(dimethyl sulfoxide)iridate(III) 0.25-hydrate'","","- C4 H12.5 Cl4 Ir K O2.25 S2 -","- C4 H12.5 Cl4 Ir K O2.25 S2 -","- C16 H50 Cl16 Ir4 K4 O9 S8 -","4","1","","Ridgway, Benjamin M.; Foi, Ana; Corrêa, Rodrigo S.; Bikiel, Damian E.; Ellena, Javier; Doctorovich, Fabio; Di Salvo, Florencia","Conformational and structural diversity of iridium dimethyl sulfoxide complexes","Acta Crystallographica Section B","2017","73","6","1032","1042","10.1107/S2052520617011490","","x-ray","0.71073","MoKα","","0.0602","0.0458","","","0.1099","0.1185","","","","","","0.953","","","","has coordinates,has disorder,has Fobs","205694","2020-10-21","18:00:00",""
"2108191","19.821","0.0004","10.083","0.0002","19.572","0.0005","90","","108.657","0.002","90","","3706.01","0.15","293","2","293","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","'N-Butylammonium tetrachlorobis(dimethyl sulfoxide)iridate(III) hemihydrate'","'N-Butylammonium tetrachlorobis(dimethyl sulfoxide)iridate(III) hemihydrate'","","- C8 H25 Cl4 Ir N O2.5 S2 -","- C8 H25 Cl4 Ir N O2.5 S2 -","- C64 H200 Cl32 Ir8 N8 O20 S16 -","8","1","","Ridgway, Benjamin M.; Foi, Ana; Corrêa, Rodrigo S.; Bikiel, Damian E.; Ellena, Javier; Doctorovich, Fabio; Di Salvo, Florencia","Conformational and structural diversity of iridium dimethyl sulfoxide complexes","Acta Crystallographica Section B","2017","73","6","1032","1042","10.1107/S2052520617011490","","","0.71073","MoKα","","0.0579","0.0508","","","0.1275","0.1324","","","","","","1.051","","","","has coordinates,has disorder,has Fobs","205694","2020-10-21","18:00:00",""
"2108192","8.9902","0.0007","15.199","0.0014","10.7569","0.0009","90","","91.425","0.007","90","","1469.4","0.2","293","2","293","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","Potassium tetrachlorobis(dimethylsulfoxide)iridate(III)","Potassium tetrachlorobis(dimethylsulfoxide)iridate(III)","","- C4 H12 Cl4 Ir K O2 S2 -","- C4 H12 Cl4 Ir K O2 S2 -","- C16 H48 Cl16 Ir4 K4 O8 S8 -","4","1","","Ridgway, Benjamin M.; Foi, Ana; Corrêa, Rodrigo S.; Bikiel, Damian E.; Ellena, Javier; Doctorovich, Fabio; Di Salvo, Florencia","Conformational and structural diversity of iridium dimethyl sulfoxide complexes","Acta Crystallographica Section B","2017","73","6","1032","1042","10.1107/S2052520617011490","","","0.71073","MoKα","","0.1127","0.072","","","0.1577","0.1829","","","","","","1.039","","","","has coordinates,has disorder,has Fobs","205694","2020-10-21","18:00:00",""
"2108193","31.231","0.0018","4.7296","0.0004","9.8739","0.0005","90","","91.719","0.005","90","","1457.82","0.17","173","2","173","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C6 H13 N O2 -","- C6 H12.35 N O2 -","- C48 H98.8 N8 O16 -","8","1","FX5009","Czech, Christian; Glinnemann, Jürgen; Johansson, Kristoffer E.; Bolte, Michael; Schmidt, Martin U.","On the stacking disorder of <small>DL</small>-norleucine","Acta Crystallographica Section B","2017","73","6","1075","1084","10.1107/S2052520617012057","","","0.71073","MoKα","","0.0421","0.0381","","","0.1142","0.1172","","","","","","0.973","","","","has coordinates,has disorder,has Fobs","205695","2020-10-21","18:00:00",""
"2108194","5.7768","0.0003","5.7768","0.0004","22.0983","0.0012","90","0.005","90","0.004","120","0.006","638.65","0.08","293","","293","","","","","","","","synthesised by authors","5","R -3 :H","-R 3","148","","","","- H7.84 K1.29 N1.71 O8 S2 -","- H7.7999 K1.3 N1.7 O8 S2 -","- H23.3997 K3.9 N5.1 O24 S6 -","3","0.166667","","Selezneva, Elena V.; Makarova, Irina P.; Malyshkina, Inna A.; Gavrilova, Nadezhda D.; Grebenev, Vadim V.; Novik, Vitalii K.; Komornikov, Vladimir A.","New superprotonic crystals with dynamically disordered hydrogen bonds: cation replacements as the alternative to temperature increase","Acta Crystallographica Section B","2017","73","6","1105","1113","10.1107/S2052520617012847","","x-ray","0.71073","MoKα","","0.0272","0.0272","","","0.0382","0.0382","","","","2.46","2.46","2.46","","","","has coordinates,has Fobs","205696","2020-10-21","18:00:00",""
"2108195","8.4102","0.0002","8.4102","0.0002","36.562","0.001","90","","90","","120","","2239.61","0.1","150","2","150","2","","","","","","","synthesized by the authors","5","P 31","P 31","144","","","","- C15 H19 N2 O2.5 S -","- C15 H19 N2 O2.5 S -","- C90 H114 N12 O15 S6 -","6","2","","Budesinsky, Milos; Cisarova, Ivana; Borremans, Frans; Martins, Jose C.; Pauwels, Ewald","Solid-state structure of cyclic dipeptides: an X-ray and computational study of <i>cis-</i> and <i>trans</i>-diketopiperazines of <i>N</i>-methyl-phenylalanine with the thia-pipecolic acids and thia-prolines","Acta Crystallographica Section B","2017","73","6","1179","1193","10.1107/S2052520617014731","","","0.7107","MoKα","","0.0463","0.0454","","","0.1121","0.1129","","","","","","1.073","","","","has coordinates,has Fobs","218075","2020-10-21","18:00:00",""
"2108196","6.2287","0.0001","8.9737","0.0003","25.9694","0.0007","90","","90","","90","","1451.55","0.07","150","2","150","2","","","","","","","synthesized by the authors","5","P 21 21 21","P 2ac 2ab","19","","","","- C15 H18 N2 O2 S -","- C15 H18 N2 O2 S -","- C60 H72 N8 O8 S4 -","4","1","","Budesinsky, Milos; Cisarova, Ivana; Borremans, Frans; Martins, Jose C.; Pauwels, Ewald","Solid-state structure of cyclic dipeptides: an X-ray and computational study of <i>cis-</i> and <i>trans</i>-diketopiperazines of <i>N</i>-methyl-phenylalanine with the thia-pipecolic acids and thia-prolines","Acta Crystallographica Section B","2017","73","6","1179","1193","10.1107/S2052520617014731","","","0.7107","MoKα","","0.0404","0.0324","","","0.0688","0.0727","","","","","","1.039","","","","has coordinates,has Fobs","205697","2020-10-21","18:00:00",""
"2108197","7.3126","0.0001","27.1077","0.0005","7.3745","0.0001","90","","106.064","0.0011","90","","1404.75","0.04","150","2","150","2","","","","","","","synthesized by the authors","5","P 1 21 1","P 2yb","4","","","","- C15 H18 N2 O2 S -","- C15 H18 N2 O2 S -","- C60 H72 N8 O8 S4 -","4","2","","Budesinsky, Milos; Cisarova, Ivana; Borremans, Frans; Martins, Jose C.; Pauwels, Ewald","Solid-state structure of cyclic dipeptides: an X-ray and computational study of <i>cis-</i> and <i>trans</i>-diketopiperazines of <i>N</i>-methyl-phenylalanine with the thia-pipecolic acids and thia-prolines","Acta Crystallographica Section B","2017","73","6","1179","1193","10.1107/S2052520617014731","","","0.7107","MoKα","","0.0429","0.0343","","","0.0787","0.0827","","","","","","1.053","","","","has coordinates,has Fobs","205697","2020-10-21","18:00:00",""
"2108198","9.8928","0.0002","9.0312","0.0002","16.447","0.0005","90","","97.8246","0.0015","90","","1455.76","0.06","150","2","150","2","","","","","","","synthesized by the authors","5","P 1 21 1","P 2yb","4","","","","- C15 H18 N2 O2 S -","- C15 H18 N2 O2 S -","- C60 H72 N8 O8 S4 -","4","2","","Budesinsky, Milos; Cisarova, Ivana; Borremans, Frans; Martins, Jose C.; Pauwels, Ewald","Solid-state structure of cyclic dipeptides: an X-ray and computational study of <i>cis-</i> and <i>trans</i>-diketopiperazines of <i>N</i>-methyl-phenylalanine with the thia-pipecolic acids and thia-prolines","Acta Crystallographica Section B","2017","73","6","1179","1193","10.1107/S2052520617014731","","","0.7107","MoKα","","0.051","0.039","","","0.0778","0.0824","","","","","","1.034","","","","has coordinates,has Fobs","205697","2020-10-21","18:00:00",""
"2108199","7.4536","0.0001","7.4603","0.0002","13.6011","0.0003","79.6877","0.0012","89.2981","0.0014","69.3688","0.0012","695.31","0.03","150","2","150","2","","","","","","","synthesized by the authors","5","P 1","P 1","1","","","","- C15 H18 N2 O2 S -","- C15 H18 N2 O2 S -","- C30 H36 N4 O4 S2 -","2","2","","Budesinsky, Milos; Cisarova, Ivana; Borremans, Frans; Martins, Jose C.; Pauwels, Ewald","Solid-state structure of cyclic dipeptides: an X-ray and computational study of <i>cis-</i> and <i>trans</i>-diketopiperazines of <i>N</i>-methyl-phenylalanine with the thia-pipecolic acids and thia-prolines","Acta Crystallographica Section B","2017","73","6","1179","1193","10.1107/S2052520617014731","","","0.7107","MoKα","","0.0309","0.0289","","","0.077","0.0785","","","","","","1.04","","","","has coordinates,has Fobs","205697","2020-10-21","18:00:00",""
"2108200","9.8689","0.0002","10.6838","0.0002","13.6421","0.0002","90","","90","","90","","1438.39","0.04","150","2","150","2","","","","","","","synthesized by the authors","5","P 21 21 21","P 2ac 2ab","19","","","","- C15 H18 N2 O2 S -","- C15 H18 N2 O2 S -","- C60 H72 N8 O8 S4 -","4","1","","Budesinsky, Milos; Cisarova, Ivana; Borremans, Frans; Martins, Jose C.; Pauwels, Ewald","Solid-state structure of cyclic dipeptides: an X-ray and computational study of <i>cis-</i> and <i>trans</i>-diketopiperazines of <i>N</i>-methyl-phenylalanine with the thia-pipecolic acids and thia-prolines","Acta Crystallographica Section B","2017","73","6","1179","1193","10.1107/S2052520617014731","","","0.7107","MoKα","","0.0362","0.0311","","","0.0739","0.077","","","","","","1.057","","","","has coordinates,has Fobs","205697","2020-10-21","18:00:00",""
"2108201","7.743","0.0002","7.743","0.0002","43.5343","0.0014","90","","90","","90","","2610.06","0.13","150","2","150","2","","","","","","","synthesized by the authors","5","P 43 21 2","P 4nw 2abw","96","","","","- C14 H16 N2 O2 S -","- C14 H16 N2 O2 S -","- C112 H128 N16 O16 S8 -","8","1","","Budesinsky, Milos; Cisarova, Ivana; Borremans, Frans; Martins, Jose C.; Pauwels, Ewald","Solid-state structure of cyclic dipeptides: an X-ray and computational study of <i>cis-</i> and <i>trans</i>-diketopiperazines of <i>N</i>-methyl-phenylalanine with the thia-pipecolic acids and thia-prolines","Acta Crystallographica Section B","2017","73","6","1179","1193","10.1107/S2052520617014731","","","0.71073","MoKα","","0.0344","0.0304","","","0.0732","0.0754","","","","","","1.106","","","","has coordinates,has Fobs","205697","2020-10-21","18:00:00",""
"2108202","10.0987","0.0004","11.0883","0.0004","12.0825","0.0005","90","","90","","90","","1352.97","0.09","150","2","150","2","","","","","","","synthesized by the authors","5","P 21 21 21","P 2ac 2ab","19","","","","- C14 H16 N2 O2 S -","- C14 H16 N2 O2 S -","- C56 H64 N8 O8 S4 -","4","1","","Budesinsky, Milos; Cisarova, Ivana; Borremans, Frans; Martins, Jose C.; Pauwels, Ewald","Solid-state structure of cyclic dipeptides: an X-ray and computational study of <i>cis-</i> and <i>trans</i>-diketopiperazines of <i>N</i>-methyl-phenylalanine with the thia-pipecolic acids and thia-prolines","Acta Crystallographica Section B","2017","73","6","1179","1193","10.1107/S2052520617014731","","","0.71073","MoKα","","0.0305","0.0277","","","0.0674","0.0689","","","","","","1.068","","","","has coordinates,has Fobs","205697","2020-10-21","18:00:00",""
"2108203","7.7112","0.0007","11.6576","0.0012","14.8171","0.0014","90","","90","","90","","1332","0.2","150","2","150","2","","","","","","","synthesized by the authors","5","P 21 21 21","P 2ac 2ab","19","","","","- C14 H16 N2 O2 S -","- C14 H16 N2 O2 S -","- C56 H64 N8 O8 S4 -","4","1","","Budesinsky, Milos; Cisarova, Ivana; Borremans, Frans; Martins, Jose C.; Pauwels, Ewald","Solid-state structure of cyclic dipeptides: an X-ray and computational study of <i>cis-</i> and <i>trans</i>-diketopiperazines of <i>N</i>-methyl-phenylalanine with the thia-pipecolic acids and thia-prolines","Acta Crystallographica Section B","2017","73","6","1179","1193","10.1107/S2052520617014731","","","0.71073","MoKα","","0.0403","0.0348","","","0.0788","0.082","","","","","","1.042","","","","has coordinates,has Fobs","205697","2020-10-21","18:00:00",""
"2108204","13.4996","0.0005","14.5841","0.0005","20.5461","0.0008","90","","90","","90","","4045.1","0.3","150","2","150","2","","","","","","","synthesized by the authors","5","P 21 21 21","P 2ac 2ab","19","","","","- C14 H16 N2 O2 S -","- C14 H16 N2 O2 S -","- C168 H192 N24 O24 S12 -","12","3","","Budesinsky, Milos; Cisarova, Ivana; Borremans, Frans; Martins, Jose C.; Pauwels, Ewald","Solid-state structure of cyclic dipeptides: an X-ray and computational study of <i>cis-</i> and <i>trans</i>-diketopiperazines of <i>N</i>-methyl-phenylalanine with the thia-pipecolic acids and thia-prolines","Acta Crystallographica Section B","2017","73","6","1179","1193","10.1107/S2052520617014731","","","0.71073","MoKα","","0.0502","0.039","","","0.0944","0.1023","","","","","","1.064","","","","has coordinates,has Fobs","205697","2020-10-21","18:00:00",""
"2108205","5.1174","0.0004","7.3666","0.0004","11.7174","0.001","90","","90","","90","","441.72","0.06","298","","298","","","","","","","","","3","P b c a","-P 2ac 2ab","61","","Glycolide","","- C4 H4 O4 -","- C4 H4 O4 -","- C16 H16 O16 -","4","0.5","","Hutchison, Ian B.; Bull, Craig L.; Marshall, William G.; Parsons, Simon; Urquhart, Andrew J.; Oswald, Iain D. H.","Compression of glycolide-h~4~ to 6GPa","Acta Crystallographica Section B","2017","73","6","1151","1157","10.1107/S2052520617015657","powder diffraction","","","","","","","","","","","","","1.2","","","","","","","has coordinates","205698","2020-10-21","18:00:00",""
"2108206","4.9209","0.0004","7.1818","0.0005","11.5243","0.001","90","","90","","90","","407.28","0.06","298","","298","","","","","","","","","3","P b c a","-P 2ac 2ab","61","","Glycolide","","- C4 H4 O4 -","- C4 H4 O4 -","- C16 H16 O16 -","4","0.5","","Hutchison, Ian B.; Bull, Craig L.; Marshall, William G.; Parsons, Simon; Urquhart, Andrew J.; Oswald, Iain D. H.","Compression of glycolide-h~4~ to 6GPa","Acta Crystallographica Section B","2017","73","6","1151","1157","10.1107/S2052520617015657","powder diffraction","","","","","","","","","","","","","1.089","","","","","","","has coordinates","205698","2020-10-21","18:00:00",""
"2108207","4.8571","0.0004","7.1033","0.0005","11.4462","0.001","90","","90","","90","","394.91","0.05","298","","298","","","","","","","","","3","P b c a","-P 2ac 2ab","61","","Glycolide","","- C4 H4 O4 -","- C4 H4 O4 -","- C16 H16 O16 -","4","0.5","","Hutchison, Ian B.; Bull, Craig L.; Marshall, William G.; Parsons, Simon; Urquhart, Andrew J.; Oswald, Iain D. H.","Compression of glycolide-h~4~ to 6GPa","Acta Crystallographica Section B","2017","73","6","1151","1157","10.1107/S2052520617015657","powder diffraction","","","","","","","","","","","","","1.04","","","","","","","has coordinates","205698","2020-10-21","18:00:00",""
"2108208","4.7757","0.0004","6.993","0.0005","11.3384","0.001","90","","90","","90","","378.66","0.05","298","","298","","","","","","","","","3","P b c a","-P 2ac 2ab","61","","Glycolide","","- C4 H4 O4 -","- C4 H4 O4 -","- C16 H16 O16 -","4","0.5","","Hutchison, Ian B.; Bull, Craig L.; Marshall, William G.; Parsons, Simon; Urquhart, Andrew J.; Oswald, Iain D. H.","Compression of glycolide-h~4~ to 6GPa","Acta Crystallographica Section B","2017","73","6","1151","1157","10.1107/S2052520617015657","powder diffraction","","","","","","","","","","","","","1.009","","","","","","","has coordinates","205698","2020-10-21","18:00:00",""
"2108209","4.7321","0.0004","6.9298","0.0005","11.2798","0.0011","90","","90","","90","","369.89","0.05","298","","298","","","","","","","","","3","P b c a","-P 2ac 2ab","61","","Glycolide","","- C4 H4 O4 -","- C4 H4 O4 -","- C16 H16 O16 -","4","0.5","","Hutchison, Ian B.; Bull, Craig L.; Marshall, William G.; Parsons, Simon; Urquhart, Andrew J.; Oswald, Iain D. H.","Compression of glycolide-h~4~ to 6GPa","Acta Crystallographica Section B","2017","73","6","1151","1157","10.1107/S2052520617015657","powder diffraction","","","","","","","","","","","","","1.056","","","","","","","has coordinates","205698","2020-10-21","18:00:00",""
"2311276","9.6475","0.0007","10.7392","0.0008","25.629","0.002","90","","68.684","0.003","90","","2473.7","0.3","200","","200","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C21 H35 Cl N O2 P2 Re -","- C21 H35 Cl N O2 P2 Re -","- C84 H140 Cl4 N4 O8 P8 Re4 -","4","1","","Glatz, Mathias; Stöger, Berthold; Kirchner, Karl","Non-order-disorder allotwinning of the rhenium pincer complex cis-Re[(PNP<sup>CH<sub>2</sub></sup>-iPr)(CO)<sub>2</sub>Cl].","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","941","949","10.1107/S205252061701006X","","x-ray","0.71075","MoKα","","0.105","0.0476","","","0.0477","0.0526","","","","2.03","2.03","1.71","","","","has coordinates","245749","2020-10-21","18:00:00",""
"2311277","18.6854","0.0013","10.7708","0.0008","25.599","0.003","90","","107.48","0.004","90","","4914.1","0.8","200","","200","","","","","","","","","7","I 1 2/a 1","-I 2ya","15","","","","- C21 H35 Cl N O2 P2 Re -","- C21 H35 Cl N O2 P2 Re -","- C168 H280 Cl8 N8 O16 P16 Re8 -","8","1","","Glatz, Mathias; Stöger, Berthold; Kirchner, Karl","Non-order-disorder allotwinning of the rhenium pincer complex cis-Re[(PNP<sup>CH<sub>2</sub></sup>-iPr)(CO)<sub>2</sub>Cl].","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","941","949","10.1107/S205252061701006X","","x-ray","0.71075","MoKα","","0.105","0.0476","","","0.0477","0.0526","","","","2.03","2.03","1.71","","","","has coordinates","245749","2020-10-21","18:00:00",""
"2311696","9.7245","0.0004","10.1191","0.0004","17.5288","0.0007","87.839","0.003","80.433","0.004","70.331","0.004","1601.35","0.12","296","2","296","","","","","","","","","4","P -1","-P 1","2","","","","- C38 H24 I2 N4 -","- C38 H24 I2 N4 -","- C76 H48 I4 N8 -","2","1","AO5017","Wijethunga, Tharanga K.; Đaković, Marijana; Desper, John; Aakeröy, Christer B","A new tecton with parallel halogen-bond donors: a path to supramolecular rectangles.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 2","163","167","10.1107/S2052520616016450","","","0.71073","MoKα","","0.0629","0.0382","","","0.0698","0.0782","","","","","","0.998","","","","has coordinates","246088","2020-10-21","18:00:00",""
"2311697","16.0411","0.0011","22.6435","0.0011","9.6728","0.0007","90","","102.322","0.007","90","","3432.5","0.4","296","2","296","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C38 H24 I2 N8 -","- C38 H24 I2 N8 -","- C152 H96 I8 N32 -","4","0.5","","Wijethunga, Tharanga K.; Đaković, Marijana; Desper, John; Aakeröy, Christer B","A new tecton with parallel halogen-bond donors: a path to supramolecular rectangles.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 2","163","167","10.1107/S2052520616016450","","","0.71073","MoKα","","0.0671","0.0382","","","0.0808","0.0921","","","","","","1.05","","","","has coordinates","246088","2020-10-21","18:00:00",""
"2311698","9.6027","0.0018","10.0523","0.0019","18.021","0.004","85.6","0.005","80.043","0.005","68.603","0.005","1595.1","0.6","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","TW-10-45 1,8-di(iodoethynyl)anthracene, (4,4'-bipyridyl-1-oxide)2","","- C38 H24 I2 N4 O2 -","- C38 H24 I2 N4 O2 -","- C76 H48 I4 N8 O4 -","2","1","AO5017","Wijethunga, Tharanga K.; Đaković, Marijana; Desper, John; Aakeröy, Christer B","A new tecton with parallel halogen-bond donors: a path to supramolecular rectangles.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 2","163","167","10.1107/S2052520616016450","","","0.71073","MoKα","","0.0411","0.0375","","","0.0929","0.0948","","","","","","1.129","","","","has coordinates","246088","2020-10-21","18:00:00",""
"2311699","9.5153","0.0016","9.6261","0.0016","14.368","0.003","96.346","0.005","93.215","0.005","103.295","0.004","1268.4","0.4","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","TW-10-14 1,8-di(iodoethynyl)anthracene, 1,2-bis(4-pyridyl)ethane","","- C30 H20 I2 N2 -","- C30 H20 I2 N2 -","- C60 H40 I4 N4 -","2","1","","Wijethunga, Tharanga K.; Đaković, Marijana; Desper, John; Aakeröy, Christer B","A new tecton with parallel halogen-bond donors: a path to supramolecular rectangles.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 2","163","167","10.1107/S2052520616016450","","","0.71073","MoKα","","0.0279","0.0254","","","0.066","0.0674","","","","","","1.071","","","","has coordinates","246088","2020-10-21","18:00:00",""
"2311700","14.4231","0.0012","13.6011","0.0011","13.4798","0.001","90","","109.397","0.003","90","","2494.2","0.3","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","TW-10-15 1,8-di(iodoethynyl)anthracene, 1,2-bis(4-pyridyl)ethylene","","- C30 H18 I2 N2 -","- C30 H18 I2 N2 -","- C120 H72 I8 N8 -","4","1","","Wijethunga, Tharanga K.; Đaković, Marijana; Desper, John; Aakeröy, Christer B","A new tecton with parallel halogen-bond donors: a path to supramolecular rectangles.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 2","163","167","10.1107/S2052520616016450","","","0.71073","MoKα","","0.0949","0.058","","","0.1389","0.1619","","","","","","1.006","","","","has coordinates","246088","2020-10-21","18:00:00",""
"2311701","7.824","0.002","28.782","0.008","14.35","0.004","90","","90","","90","","3231.5","1.5","103","2","103","2","","","","","","","","4","P c a 21","P 2c -2ac","29","Compound_1","","","- C20 H12 Cl2 S2 -","- C20 H12 Cl2 S2 -","- C160 H96 Cl16 S16 -","8","2","XM5002","Tsubomoto, Yutaka; Hayashi, Satoko; Nakanishi, Waro; Sasamori, Takahiro; Tokitoh, Norihiro","Nature of E<sub>2</sub>X<sub>2</sub> σ(4c-6e) of the X—E-E—X type at naphthalene 1,8-positions and model, elucidated by X-ray crystallographic analysis and QC calculations with the QTAIM approach.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 2","265","275","10.1107/S205252061700364X","","","0.7107","MoKα","","0.0203","0.0201","","","0.052","0.0522","","","","","","1.073","","","","has coordinates","246090","2020-10-21","18:00:00",""
"2311702","7.8933","0.0001","29.1713","0.0004","14.4594","0.0002","90","","90","","90","","3329.39","0.08","103","2","103","2","","","","","","","","4","P c a 21","P 2c -2ac","29","Compound_3","","","- C20 H12 Cl2 Se2 -","- C20 H12 Cl2 Se2 -","- C160 H96 Cl16 Se16 -","8","2","","Tsubomoto, Yutaka; Hayashi, Satoko; Nakanishi, Waro; Sasamori, Takahiro; Tokitoh, Norihiro","Nature of E<sub>2</sub>X<sub>2</sub> σ(4c-6e) of the X—E-E—X type at naphthalene 1,8-positions and model, elucidated by X-ray crystallographic analysis and QC calculations with the QTAIM approach.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 2","265","275","10.1107/S205252061700364X","","","0.71069","MoKα","","0.0264","0.0243","","","0.0592","0.06","","","","","","1.058","","","","has coordinates","246090","2020-10-21","18:00:00",""
"2311703","7.8394","0.0001","8.0986","0.0002","15.065","0.0004","90.941","0.001","101.888","0.001","111.093","0.001","868.92","0.03","103","2","103","2","","","","","","","","4","P -1","-P 1","2","Compound_4","","","- C20 H12 Br2 Se2 -","- C20 H12 Br2 Se2 -","- C40 H24 Br4 Se4 -","2","1","","Tsubomoto, Yutaka; Hayashi, Satoko; Nakanishi, Waro; Sasamori, Takahiro; Tokitoh, Norihiro","Nature of E<sub>2</sub>X<sub>2</sub> σ(4c-6e) of the X—E-E—X type at naphthalene 1,8-positions and model, elucidated by X-ray crystallographic analysis and QC calculations with the QTAIM approach.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 2","265","275","10.1107/S205252061700364X","","","0.71075","MoKα","","0.0432","0.0391","","","0.0788","0.0805","","","","","","1.198","","","","has coordinates","246090","2020-10-21","18:00:00",""
"2311704","5.146","0.001","5.146","0.001","13.859","0.005","90","","90","","120","","317.84","0.14","293","2","293","2","","","","","","","","3","R 3 c :H","R 3 -2""c","161","lithium niobate","lithium niobate","","- Li Nb O3 -","- Li Nb O3 -","- Li6 Nb6 O18 -","6","0.333333","BP5094","Huband, S.; Keeble, D. S.; Zhang, N.; Glazer, A. M.; Bartasyte, A.; Thomas, P. A.","Crystallographic and optical study of LiNb<sub>1 - x</sub>Ta<sub>x</sub>O<sub>3</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 3","498","506","10.1107/S2052520617004711","","","0.71073","MoKα","","0.0211","0.021","","","0.0482","0.0483","","","","","","1.144","","","","has coordinates","246091","2020-10-21","18:00:00",""
"2311705","5.145","0.001","5.145","0.001","13.841","0.005","90","","90","","120","","317.3","0.14","293","2","293","2","","","","","","","","4","R 3 c :H","R 3 -2""c","161","lithium niobate tantalate","lithium niobate tantalate","","- Li Nb0.7 O3 Ta0.3 -","- Li Nb0.7 O3 Ta0.3 -","- Li6 Nb4.2 O18 Ta1.8 -","6","0.333333","","Huband, S.; Keeble, D. S.; Zhang, N.; Glazer, A. M.; Bartasyte, A.; Thomas, P. A.","Crystallographic and optical study of LiNb<sub>1 - x</sub>Ta<sub>x</sub>O<sub>3</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 3","498","506","10.1107/S2052520617004711","","","0.71073","MoKα","","0.0247","0.0246","","","0.0607","0.0609","","","","","","1.214","","","","has coordinates","246091","2020-10-21","18:00:00",""
"2311706","5.147","0.001","5.147","0.001","13.834","0.005","90","","90","","120","","317.39","0.14","293","2","293","2","","","","","","","","4","R 3 c :H","R 3 -2""c","161","lithium niobate tantalate","lithium niobate tantalate","","- Li Nb0.47 O3 Ta0.53 -","- Li Nb0.47 O3 Ta0.53 -","- Li6 Nb2.82 O18 Ta3.18 -","6","0.333333","","Huband, S.; Keeble, D. S.; Zhang, N.; Glazer, A. M.; Bartasyte, A.; Thomas, P. A.","Crystallographic and optical study of LiNb<sub>1 - x</sub>Ta<sub>x</sub>O<sub>3</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 3","498","506","10.1107/S2052520617004711","","","0.71073","MoKα","","0.0235","0.0235","","","0.0618","0.0618","","","","","","1.158","","","","has coordinates","246091","2020-10-21","18:00:00",""
"2311707","5.147","0.001","5.147","0.001","13.798","0.005","90","","90","","120","","316.56","0.14","294","2","294","2","","","","","","","","4","R 3 c :H","R 3 -2""c","161","lithium niobate tantalate","lithium niobate tantalate","","- Li Nb0.4 O3 Ta0.6 -","- Li Nb0.4 O3 Ta0.6 -","- Li6 Nb2.4 O18 Ta3.6 -","6","0.333333","","Huband, S.; Keeble, D. S.; Zhang, N.; Glazer, A. M.; Bartasyte, A.; Thomas, P. A.","Crystallographic and optical study of LiNb<sub>1 - x</sub>Ta<sub>x</sub>O<sub>3</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 3","498","506","10.1107/S2052520617004711","","","0.71073","MoKα","","0.0145","0.0144","","","0.036","0.0362","","","","","","1.18","","","","has coordinates","246091","2020-10-21","18:00:00",""
"2311708","5.149","0.001","5.149","0.001","13.786","0.005","90","","90","","120","","316.53","0.14","294","1","294","1","","","","","","","","4","R 3 c :H","R 3 -2""c","161","lithium niobate tantalate","lithium niobate tantalate","","- Li Nb0.36 O3 Ta0.64 -","- Li Nb0.36 O3 Ta0.64 -","- Li6 Nb2.16 O18 Ta3.84 -","6","0.333333","","Huband, S.; Keeble, D. S.; Zhang, N.; Glazer, A. M.; Bartasyte, A.; Thomas, P. A.","Crystallographic and optical study of LiNb<sub>1 - x</sub>Ta<sub>x</sub>O<sub>3</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 3","498","506","10.1107/S2052520617004711","","","0.71073","MoKα","","0.0161","0.0155","","","0.0411","0.0416","","","","","","1.22","","","","has coordinates","246091","2020-10-21","18:00:00",""
"2311709","5.151","0.001","5.151","0.001","13.776","0.005","90","","90","","120","","316.55","0.14","293","2","293","2","","","","","","","","4","R 3 c :H","R 3 -2""c","161","lithium niobate tantalate","lithium niobate tantalate","","- Li Nb0.11 O3 Ta0.89 -","- Li Nb0.11 O3 Ta0.89 -","- Li6 Nb0.66 O18 Ta5.34 -","6","0.333333","","Huband, S.; Keeble, D. S.; Zhang, N.; Glazer, A. M.; Bartasyte, A.; Thomas, P. A.","Crystallographic and optical study of LiNb<sub>1 - x</sub>Ta<sub>x</sub>O<sub>3</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 3","498","506","10.1107/S2052520617004711","","","0.71073","MoKα","","0.017","0.0169","","","0.0423","0.0424","","","","","","1.226","","","","has coordinates","246091","2020-10-21","18:00:00",""
"2311710","5.149","0.001","5.149","0.001","13.781","0.005","90","","90","","120","","316.42","0.14","293","2","293","2","","","","","","","","4","R 3 c :H","R 3 -2""c","161","lithium niobate tantalate","lithium niobate tantalate","","- Li Nb0.08 O3 Ta0.92 -","- Li Nb0.08 O3 Ta0.92 -","- Li6 Nb0.48 O18 Ta5.52 -","6","0.333333","","Huband, S.; Keeble, D. S.; Zhang, N.; Glazer, A. M.; Bartasyte, A.; Thomas, P. A.","Crystallographic and optical study of LiNb<sub>1 - x</sub>Ta<sub>x</sub>O<sub>3</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 3","498","506","10.1107/S2052520617004711","","","0.71073","MoKα","","0.0194","0.019","","","0.0473","0.0481","","","","","","1.147","","","","has coordinates","246091","2020-10-21","18:00:00",""
"2311711","5.148","0.001","5.148","0.001","13.767","0.005","90","","90","","120","","315.97","0.14","293","2","293","2","","","","","","","","3","R 3 c :H","R 3 -2""c","161","Lithium tantalate","Lithium tantalate","","- Li O3 Ta -","- Li O3 Ta -","- Li6 O18 Ta6 -","6","0.333333","","Huband, S.; Keeble, D. S.; Zhang, N.; Glazer, A. M.; Bartasyte, A.; Thomas, P. A.","Crystallographic and optical study of LiNb<sub>1 - x</sub>Ta<sub>x</sub>O<sub>3</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 3","498","506","10.1107/S2052520617004711","","","0.71073","MoKα","","0.0166","0.0165","","","0.0437","0.044","","","","","","1.248","","","","has coordinates","246091","2020-10-21","18:00:00",""
"2311712","8.0917","0.0005","10.8937","0.0006","11.7949","0.0006","88.338","0.001","82.344","0.002","78.787","0.002","1010.76","0.1","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C20 H19 F N8 O2 -","- C20 H19 F N8 O2 -","- C40 H38 F2 N16 O4 -","2","1","AO5027","Zhou, Xinbo; Hu, Xiurong; Gu, Jianming; Zhu, Jianrong","Comparison of the crystal structures and thermochemistry of a novel soluble guanylate cyclase stimulator riociguat and its solvates.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","891","898","10.1107/S2052520617006011","","","0.71073","MoKα","","0.0818","0.0455","","","0.1001","0.1433","","","","","","1.001","","","","has coordinates","246092","2020-10-21","18:00:00",""
"2311713","8.4657","0.0005","11.4408","0.0008","13.1812","0.0009","112.419","0.002","90.914","0.003","93.446","0.002","1176.99","0.14","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C22 H22 F N9 O2 -","- C22 H22 F N9 O2 -","- C44 H44 F2 N18 O4 -","2","1","AO5027","Zhou, Xinbo; Hu, Xiurong; Gu, Jianming; Zhu, Jianrong","Comparison of the crystal structures and thermochemistry of a novel soluble guanylate cyclase stimulator riociguat and its solvates.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","891","898","10.1107/S2052520617006011","","","0.71073","MoKα","","0.0936","0.0544","","","0.1337","0.1599","","","","","","1.003","","","","has coordinates","246092","2020-10-21","18:00:00",""
"2311714","10.6703","0.0007","13.422","0.0009","16.9095","0.0012","73.92","0.003","74.788","0.002","83.294","0.002","2242.9","0.3","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C21.5 H22.5 F N8.5 O2.5 -","- C21.5 H22.5 F N8.5 O2.5 -","- C86 H90 F4 N34 O10 -","4","2","AO5027","Zhou, Xinbo; Hu, Xiurong; Gu, Jianming; Zhu, Jianrong","Comparison of the crystal structures and thermochemistry of a novel soluble guanylate cyclase stimulator riociguat and its solvates.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","891","898","10.1107/S2052520617006011","","","0.71073","MoKα","","0.1646","0.0852","","","0.1896","0.2314","","","","","","1.002","","","","has coordinates","279947","2022-12-20","10:58:45",""
"2311715","13.1749","0.0008","13.7062","0.0009","14.4719","0.001","70.217","0.002","72.912","0.001","70.776","0.003","2272.5","0.3","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C20 H19 F N8 O2 -","- C20 H19 F N8 O2 -","- C80 H76 F4 N32 O8 -","4","2","AO5027","Zhou, Xinbo; Hu, Xiurong; Gu, Jianming; Zhu, Jianrong","Comparison of the crystal structures and thermochemistry of a novel soluble guanylate cyclase stimulator riociguat and its solvates.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","891","898","10.1107/S2052520617006011","","","0.71073","MoKα","","0.2358","0.0989","","","0.2445","0.3147","","","","","","1.004","","","","has coordinates","246092","2020-10-21","18:00:00",""
"2311716","16.2448","0.0004","16.2448","0.0004","44.017","0.008","90","","90","","120","","10059.6","1.9","743","","743","","","","","","","","","2","P -3 1 c","-P 3 2c","163","","","","- Cu3.313 Si -","- Cu3.31252 Si -","- Cu636.004 Si192 -","192","16","BP5097","Corrêa, Cinthia Antunes; Perez, Olivier; Kopeček, Jaromír; Brázda, Petr; Klementová, Mariana; Palatinus, Lukáš","Crystal structures of η''-Cu<sub>3+x</sub>Si and η'''-Cu<sub>3+x</sub>Si.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 4","767","774","10.1107/S2052520617006163","","","0.71073","MoKα","","0.5448","0.1503","","","0.1468","0.1593","","","","","","2.35","","","","has coordinates","246093","2020-10-21","18:00:00",""
"2311717","56.98","0.0003","56.98","0.0003","44.055","0.002","90","","90","","120","","123871","6","393","","393","","","","","","","","","2","P -3","-P 3","147","","","","- Cu3.311 Si -","- Cu3.31123 Si -","- Cu7788 Si2352 -","2352","392","BP5097","Corrêa, Cinthia Antunes; Perez, Olivier; Kopeček, Jaromír; Brázda, Petr; Klementová, Mariana; Palatinus, Lukáš","Crystal structures of η''-Cu<sub>3+x</sub>Si and η'''-Cu<sub>3+x</sub>Si.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 4","767","774","10.1107/S2052520617006163","","","0.71073","MoKα","","0.2613","0.1192","","","0.1308","0.1366","","","","","","2.93","","","","has coordinates","246093","2020-10-21","18:00:00",""
"2311718","13.1442","0.0008","13.9946","0.0008","6.4272","0.0003","90","","90","","90","","1182.27","0.11","220","","220","","","","","","","","","5","P b m a","-P 2a 2ab","57","","Tetramethylammonium tetrachloroferrate(III)","","- C4 H12 Cl4 Fe N -","- C4 H12 Cl4 Fe N -","- C16 H48 Cl16 Fe4 N4 -","4","0.5","","Binns, Jack; McIntyre, Garry J.; Barreda-Argüeso, José A; González, Jesús; Aguado, Fernando; Rodríguez, Fernando; Valiente, Rafael; Parsons, Simon","Phase transition sequences in tetramethylammonium tetrachlorometallates by X-ray diffraction and spectroscopic measurements.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","844","855","10.1107/S2052520617006412","","","0.71073","MoKα","","0.05","0.0391","","0.074","0.0711","0.074","","","","","","0.9999","","","","has coordinates","246094","2020-10-21","18:00:00",""
"2311719","13.1361","0.001","14.0158","0.0011","6.4831","0.0005","90","","90","","90","","1193.62","0.16","260","","260","","","","","","","","","5","P b m a","-P 2a 2ab","57","","Tetramethylammonium tetrachloroferrate(III)","","- C4 H12 Cl4 Fe N -","- C4 H12 Cl4 Fe N -","- C16 H48 Cl16 Fe4 N4 -","4","0.5","","Binns, Jack; McIntyre, Garry J.; Barreda-Argüeso, José A; González, Jesús; Aguado, Fernando; Rodríguez, Fernando; Valiente, Rafael; Parsons, Simon","Phase transition sequences in tetramethylammonium tetrachlorometallates by X-ray diffraction and spectroscopic measurements.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","844","855","10.1107/S2052520617006412","","","0.71073","MoKα","","0.0674","0.0503","","0.1125","0.1063","0.1125","","","","","","1","","","","has coordinates","246094","2020-10-21","18:00:00",""
"2311720","6.4471","0.0005","14.2753","0.0011","6.4526","0.0005","90","","90","","90","","593.86","0.08","295","","295","","","","","","","","","5","P b m 2","P 2 -2b","28","","Tetramethylammonium tetrachloroferrate(III)","","- C4 H12 Cl4 Fe N -","- C4 H12 Cl4 Fe N -","- C8 H24 Cl8 Fe2 N2 -","2","0.5","","Binns, Jack; McIntyre, Garry J.; Barreda-Argüeso, José A; González, Jesús; Aguado, Fernando; Rodríguez, Fernando; Valiente, Rafael; Parsons, Simon","Phase transition sequences in tetramethylammonium tetrachlorometallates by X-ray diffraction and spectroscopic measurements.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","844","855","10.1107/S2052520617006412","","","0.71073","MoKα","","0.0612","0.0581","","0.1301","0.1282","0.1301","","","","","","0.9587","","","","has coordinates","246094","2020-10-21","18:00:00",""
"2311721","6.425","0.003","7.148","0.0016","6.4274","0.0018","90","","91.21","0.03","90","","295.12","0.17","318","","318","","","","","","","","","5","P 1 m 1","P -2y","6","","Tetramethylammonium tetrachloroferrate(III)","","- C4 H12 Cl4 Fe N -","- C4 Cl4 Fe N -","- C4 Cl4 Fe N -","1","0.5","","Binns, Jack; McIntyre, Garry J.; Barreda-Argüeso, José A; González, Jesús; Aguado, Fernando; Rodríguez, Fernando; Valiente, Rafael; Parsons, Simon","Phase transition sequences in tetramethylammonium tetrachlorometallates by X-ray diffraction and spectroscopic measurements.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","844","855","10.1107/S2052520617006412","","","0.71073","MoKα","","0.0782","0.0711","","0.1864","0.1822","0.1864","","","","","","0.9353","","","","has coordinates","246094","2020-10-21","18:00:00",""
"2311722","6.574","0.003","14.156","0.007","6.595","0.003","90","","93.87","0.04","90","","612.3","0.5","365","","365","","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","tetramethylammonium tetrachloroferrate(III)","","- C4 H12 Cl4 Fe N -","- C4 Cl4 Fe N -","- C8 Cl8 Fe2 N2 -","2","0.5","","Binns, Jack; McIntyre, Garry J.; Barreda-Argüeso, José A; González, Jesús; Aguado, Fernando; Rodríguez, Fernando; Valiente, Rafael; Parsons, Simon","Phase transition sequences in tetramethylammonium tetrachlorometallates by X-ray diffraction and spectroscopic measurements.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","844","855","10.1107/S2052520617006412","","","0.71073","MoKα","","0.133","0.119","","0.2057","0.2006","0.2055","","","","","","1.045","","","","has coordinates","246094","2020-10-21","18:00:00",""
"2311723","6.847","0.0005","6.847","0.0005","6.847","0.0005","90","","90","","90","","321","0.04","365","","365","","","","","","","","","4","P m -3 m","-P 4 2 3","221","","tetramethylammonium tetrachloroferrate(III)","","- C4 Cl4 Fe N -","- C4 Cl4 Fe N -","- C4 Cl4 Fe N -","1","0.0208333","","Binns, Jack; McIntyre, Garry J.; Barreda-Argüeso, José A; González, Jesús; Aguado, Fernando; Rodríguez, Fernando; Valiente, Rafael; Parsons, Simon","Phase transition sequences in tetramethylammonium tetrachlorometallates by X-ray diffraction and spectroscopic measurements.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","844","855","10.1107/S2052520617006412","","","0.71073","MoKα","","0.0981","0.0981","","0.138","0.138","0.138","","","","","","0.9907","","","","has coordinates","246094","2020-10-21","18:00:00",""
"2311724","6.282","0.0004","14.0388","0.0008","12.8067","0.0008","90","","90","","90","","1129.45","0.12","100","","100","","","","","","","","","5","P c m b","-P 2bc 2c","57","","tetramethylammonium tetrachlorogallate","","- C4 H12 Cl4 Ga N -","- C4 H12 Cl4 Ga N -","- C16 H48 Cl16 Ga4 N4 -","4","0.5","","Binns, Jack; McIntyre, Garry J.; Barreda-Argüeso, José A; González, Jesús; Aguado, Fernando; Rodríguez, Fernando; Valiente, Rafael; Parsons, Simon","Phase transition sequences in tetramethylammonium tetrachlorometallates by X-ray diffraction and spectroscopic measurements.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","844","855","10.1107/S2052520617006412","","","0.71073","MoKα","","0.0576","0.054","","0.1334","0.1323","0.1334","","","","","","0.9991","","","","has coordinates","246094","2020-10-21","18:00:00",""
"2311725","12.8303","0.0004","14.0961","0.0004","6.3359","0.0002","90","","90","","90","","1145.89","0.06","180","","180","","","","","","","","","5","P b m a","-P 2a 2ab","57","","tetramethylammonium tetrachlorogallate","","- C4 H12 Cl4 Ga N -","- C4 H12 Cl4 Ga N -","- C16 H48 Cl16 Ga4 N4 -","4","0.5","","Binns, Jack; McIntyre, Garry J.; Barreda-Argüeso, José A; González, Jesús; Aguado, Fernando; Rodríguez, Fernando; Valiente, Rafael; Parsons, Simon","Phase transition sequences in tetramethylammonium tetrachlorometallates by X-ray diffraction and spectroscopic measurements.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","844","855","10.1107/S2052520617006412","","","0.71073","MoKα","","0.0414","0.0399","","0.0914","0.0912","0.0914","","","","","","0.9773","","","","has coordinates","246094","2020-10-21","18:00:00",""
"2311726","12.8329","0.0007","14.1248","0.0004","6.3718","0.0003","90","","90","","90","","1154.97","0.09","226","","226","","","","","","","","","5","P b m a","-P 2a 2ab","57","","tetramethylammonium tetrachlorogallate","","- C4 H12 Cl4 Ga N -","- C4 H12 Cl4 Ga N -","- C16 H48 Cl16 Ga4 N4 -","4","0.5","","Binns, Jack; McIntyre, Garry J.; Barreda-Argüeso, José A; González, Jesús; Aguado, Fernando; Rodríguez, Fernando; Valiente, Rafael; Parsons, Simon","Phase transition sequences in tetramethylammonium tetrachlorometallates by X-ray diffraction and spectroscopic measurements.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","844","855","10.1107/S2052520617006412","","","0.71073","MoKα","","0.0478","0.0464","","0.0941","0.094","0.0941","","","","","","1","","","","has coordinates","246094","2020-10-21","18:00:00",""
"2311727","12.8736","0.0003","14.1743","0.0003","6.4043","0.0002","90","","90","","90","","1168.62","0.05","249","","249","","","","","","","","","5","P b m a","-P 2a 2ab","57","","tetramethylammonium tetrachlorogallate","","- C4 H12 Cl4 Ga N -","- C4 H12 Cl4 Ga N -","- C16 H48 Cl16 Ga4 N4 -","4","0.5","","Binns, Jack; McIntyre, Garry J.; Barreda-Argüeso, José A; González, Jesús; Aguado, Fernando; Rodríguez, Fernando; Valiente, Rafael; Parsons, Simon","Phase transition sequences in tetramethylammonium tetrachlorometallates by X-ray diffraction and spectroscopic measurements.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","844","855","10.1107/S2052520617006412","","","0.71073","MoKα","","0.0543","0.051","","0.1055","0.1052","0.1055","","","","","","1","","","","has coordinates","246094","2020-10-21","18:00:00",""
"2311728","6.4571","0.0005","7.1456","0.0005","6.4596","0.0006","90","","91.721","0.008","90","","297.91","0.04","300","","300","","","","","","","","","5","P 1 m 1","P -2y","6","","Tetramethylammonium tetrachlorogallate(III)","","- C4 H12 Cl4 Ga N -","- C4 Cl4 Ga N -","- C4 Cl4 Ga N -","1","0.5","","Binns, Jack; McIntyre, Garry J.; Barreda-Argüeso, José A; González, Jesús; Aguado, Fernando; Rodríguez, Fernando; Valiente, Rafael; Parsons, Simon","Phase transition sequences in tetramethylammonium tetrachlorometallates by X-ray diffraction and spectroscopic measurements.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","844","855","10.1107/S2052520617006412","","","0.71073","MoKα","","0.0432","0.0425","","0.0995","0.0989","0.0995","","","","","","0.9828","","","","has coordinates","246094","2020-10-21","18:00:00",""
"2311729","6.8504","0.0004","6.8504","0.0004","6.8504","0.0004","90","","90","","90","","321.48","0.03","393","","393","","","","","","","","","4","P m -3 m","-P 4 2 3","221","","Tetramethylammonium tetrachlorogallate(III)","","- C4 Cl4 Ga N -","- C4 Cl4 Ga N -","- C4 Cl4 Ga N -","1","0.0208333","","Binns, Jack; McIntyre, Garry J.; Barreda-Argüeso, José A; González, Jesús; Aguado, Fernando; Rodríguez, Fernando; Valiente, Rafael; Parsons, Simon","Phase transition sequences in tetramethylammonium tetrachlorometallates by X-ray diffraction and spectroscopic measurements.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","844","855","10.1107/S2052520617006412","","","0.71073","MoKα","","0.0951","0.0951","","0.1549","0.1549","0.1549","","","","","","0.9988","","","","has coordinates","246094","2020-10-21","18:00:00",""
"2311730","4.7514","0.001","7.5719","0.0016","9.9414","0.0002","90","","90.015","0.0036","90","","357.66","0.11","120","","120","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- Be2 Ca0.55 Ce0.2 Fe0.57 O10 Si2 Y1.25 -","- Be2 Ca0.55 Ce0.2 Fe0.57 O10 Si2 Y1.25 -","- Be4 Ca1.1 Ce0.4 Fe1.14 O20 Si4 Y2.5 -","2","0.5","","Chukanov, Nikita V.; Aksenov, Sergey M.; Rastsvetaeva, Ramiza K.; Kristiansen, Roy; Pekov, Igor V.; Belakovskiy, Dmitriy I.; Van, Konstantin V.; Bychkova, Yana V.; Britvin, Sergey N.","Crystal structure of the OH-dominant gadolinite-(Y) analogue (Y,Ca)<sub>2</sub>(Fe,\σquare )Be<sub>2</sub>Si<sub>2</sub>O<sub>8</sub>(OH,O)<sub>2</sub> from Heftetjern pegmatite, Norway.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","899","906","10.1107/S2052520617006588","","x-ray","0.71069","MoKα","","0.0244","0.0217","","","0.027","0.0279","","","","1","1","0.98","","","","has coordinates","246095","2020-10-21","18:00:00",""
"2311731","9.6399","0.0012","10.3142","0.0014","13.4202","0.0018","99.961","0.004","107.306","0.004","97.321","0.004","1231.8","0.3","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C14 H11 F3 N2 -","- C14 H11 F3 N2 -","- C56 H44 F12 N8 -","4","2","AO5033","Dey, Dhananjay; Chopra, Deepak","Quantitative analysis of solid-state diversity in trifluoromethylated phenylhydrazones.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","781","793","10.1107/S2052520617006643","","","0.71073","MoKα","","0.0627","0.0478","","","0.1153","0.1241","","","","","","1.03","","","","has coordinates,has disorder","246096","2020-10-21","18:00:00",""
"2311732","15.2831","0.0009","4.8177","0.0003","19.0386","0.0011","90","","103.74","0.003","90","","1361.69","0.14","100","2","100","2","","","","","","","","4","C 1 c 1","C -2yc","9","","","","- C15 H10 F6 N2 -","- C15 H10 F6 N2 -","- C60 H40 F24 N8 -","4","1","","Dey, Dhananjay; Chopra, Deepak","Quantitative analysis of solid-state diversity in trifluoromethylated phenylhydrazones.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","781","793","10.1107/S2052520617006643","","","0.71073","MoKα","","0.0339","0.0312","","","0.068","0.0693","","","","","","1.061","","","","has coordinates,has disorder","246096","2020-10-21","18:00:00",""
"2311733","8.189","0.002","8.376","0.002","11.623","0.004","72.723","0.018","82.222","0.017","62.417","0.015","674.7","0.3","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C15 H10 F6 N2 -","- C15 H10 F6 N2 -","- C30 H20 F12 N4 -","2","1","","Dey, Dhananjay; Chopra, Deepak","Quantitative analysis of solid-state diversity in trifluoromethylated phenylhydrazones.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","781","793","10.1107/S2052520617006643","","","0.71073","MoKα","","0.0562","0.0401","","","0.1136","0.1309","","","","","","1.164","","","","has coordinates","246096","2020-10-21","18:00:00",""
"2311734","11.5823","0.0006","13.8757","0.0007","7.4479","0.0003","90","","90","","90","","1196.97","0.1","100","2","100","2","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C14 H11 F3 N2 -","- C14 H11 F3 N2 -","- C56 H44 F12 N8 -","4","1","","Dey, Dhananjay; Chopra, Deepak","Quantitative analysis of solid-state diversity in trifluoromethylated phenylhydrazones.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","781","793","10.1107/S2052520617006643","","","0.71073","MoKα","","0.0455","0.0368","","","0.0856","0.0897","","","","","","1.043","","","","has coordinates","246096","2020-10-21","18:00:00",""
"2311735","8.2523","0.0003","8.3039","0.0004","11.793","0.0005","82.823","0.002","74.769","0.002","61.428","0.002","684.78","0.05","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C15 H10 F6 N2 -","- C15 H10 F6 N2 -","- C30 H20 F12 N4 -","2","1","","Dey, Dhananjay; Chopra, Deepak","Quantitative analysis of solid-state diversity in trifluoromethylated phenylhydrazones.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","781","793","10.1107/S2052520617006643","","","0.71073","MoKα","","0.04","0.0365","","","0.1046","0.1073","","","","","","1.064","","","","has coordinates","246096","2020-10-21","18:00:00",""
"2311736","14.33","0.004","13.658","0.005","7.938","0.002","90","","112.607","0.011","90","","1434.2","0.8","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C15 H10 F6 N2 -","- C15 H10 F6 N2 -","- C60 H40 F24 N8 -","4","0.5","","Dey, Dhananjay; Chopra, Deepak","Quantitative analysis of solid-state diversity in trifluoromethylated phenylhydrazones.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","781","793","10.1107/S2052520617006643","","","0.71073","MoKα","","0.0794","0.0505","","","0.1277","0.1423","","","","","","1.069","","","","has coordinates,has disorder","246096","2020-10-21","18:00:00",""
"2311737","11.2082","0.0004","16.2891","0.0005","15.2689","0.0007","90","","90","","90","","2787.67","0.18","100","2","100","2","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C15 H10 F6 N2 -","- C15 H10 F6 N2 -","- C120 H80 F48 N16 -","8","2","","Dey, Dhananjay; Chopra, Deepak","Quantitative analysis of solid-state diversity in trifluoromethylated phenylhydrazones.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","781","793","10.1107/S2052520617006643","","","0.71073","MoKα","","0.0672","0.0495","","","0.1212","0.1325","","","","","","1.029","","","","has coordinates,has disorder","246096","2020-10-21","18:00:00",""
"2311738","20.0789","0.0008","7.4024","0.0007","7.2294","0.0015","90","","90","","90","","1074.5","0.2","283","","283","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Fe H5 O7 S -","- Fe H5 O7 S -","- Fe8 H40 O56 S8 -","8","1","","Plášil, Jakub; Petříček, Václav; Majzlan, Juraj","A commensurately modulated structure of parabutlerite, Fe<sup>III</sup>SO<sub>4</sub>(OH)·2H<sub>2</sub>O.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","856","862","10.1107/S2052520617007156","","x-ray","0.71073","MoKα","","0.1185","0.0531","","","0.0622","0.0754","","","","2.14","2.14","1.75","","","","has coordinates","246097","2020-10-21","18:00:00",""
"2311739","12.4693","0.0003","12.4693","0.0003","7.9006","0.0003","90","","90","","90","","1228.41","0.06","293","","293","","","","","","","","","4","P 4 b m (a,b,2*c)","P 4 -2ab (x,y,1/2*z)","100","","","","- Ba0.476 Nb2 O6 Sr0.524 -","- Ba0.47816 Nb2 O6 Sr0.52328 -","- Ba4.7816 Nb20 O60 Sr5.2328 -","10","","","Graetsch, Heribert A.","Structural changes of relaxor ferroelectric Sr<sub>0.52</sub>Ba<sub>0.48</sub>Nb<sub>2</sub>O<sub>6</sub> (SBN52) on quenching and reheating.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","820","826","10.1107/S2052520617007880","","","0.71073","MoKα","","0.0645","0.0271","","","0.0357","0.0421","","","","1.59","1.59","1.18","","","","has coordinates","246098","2020-10-21","18:00:00",""
"2311740","12.4629","0.0003","12.4629","0.0003","7.9032","0.0003","90","","90","","90","","1227.56","0.06","293","","293","","","","","","","","","4","P 4 b m (a,b,2*c)","P 4 -2ab (x,y,1/2*z)","100","","","","- Ba0.47 Nb2 O6 Sr0.53 -","- Ba0.4784 Nb2 O6 Sr0.52328 -","- Ba4.784 Nb20 O60 Sr5.2328 -","10","","","Graetsch, Heribert A.","Structural changes of relaxor ferroelectric Sr<sub>0.52</sub>Ba<sub>0.48</sub>Nb<sub>2</sub>O<sub>6</sub> (SBN52) on quenching and reheating.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","820","826","10.1107/S2052520617007880","","","0.71073","MoKα","","0.0899","0.029","","","0.0365","0.0464","","","","1.47","1.47","1.11","","","","has coordinates","246098","2020-10-21","18:00:00",""
"2311741","14.692","0.002","5.681","0.001","9.776","0.001","90","","102.99","0.01","90","","795.1","0.2","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- H K2.91 N0.09 O8 S2 -","- H2 K5.82 N0.18 O16 S4 -","- H4 K11.64 N0.36 O32 S8 -","2","0.25","","Choudhury, R. R.; Chitra, R.; Selezneva, E. V.; Makarova, I. P.","Effect of cationic substitution on the double-well hydrogen-bond potential in [K<sub>1-x</sub>(NH<sub>4</sub>)<sub>x</sub>]<sub>3</sub>H(SO<sub>4</sub>)<sub>2</sub> proton conductors: a single-crystal neutron diffraction study.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","863","867","10.1107/S2052520617008642","","","0.996","neutron","","0.2401","0.1391","","","0.3037","0.3868","","","","","","1.104","","","","has coordinates","246099","2020-10-21","18:00:00",""
"2311742","5.0083","0.0001","5.0083","0.0001","33.3987","0.0008","90","","90","","120","","725.51","0.03","100","2","100","2","","","","","","","","4","R -3 c :H","-R 3 2""c","167","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C12 Ba6 Mg6 O36 -","2","0.0555556","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.0178","0.0099","","","0.0199","0.0209","","","","","","1.012","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311743","5.0084","0.0002","5.0084","0.0002","33.3941","0.0015","90","","90","","120","","725.43","0.05","150","2","150","2","","","","","","","","4","R -3 c :H","-R 3 2""c","167","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C12 Ba6 Mg6 O36 -","2","0.0555556","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.0205","0.0095","","","0.0185","0.0196","","","","","","1.019","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311744","5.0113","0.0001","5.0113","0.0001","33.5158","0.001","90","","90","","120","","728.92","0.03","200","2","200","2","","","","","","","","4","R -3 c :H","-R 3 2""c","167","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C12 Ba6 Mg6 O36 -","2","0.0555556","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.0199","0.0101","","","0.0192","0.0204","","","","","","0.954","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311745","5.0135","0.0001","5.0135","0.0001","33.4784","0.0009","90","","90","","120","","728.75","0.03","250","2","250","2","","","","","","","","4","R -3 c :H","-R 3 2""c","167","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C12 Ba6 Mg6 O36 -","2","0.0555556","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.0215","0.0096","","","0.0193","0.0207","","","","","","0.947","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311746","5.0161","0.0001","5.0161","0.0001","33.4952","0.0008","90","","90","","120","","729.87","0.03","280","2","280","2","","","","","","","","4","R -3 c :H","-R 3 2""c","167","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C12 Ba6 Mg6 O36 -","2","0.0555556","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.0199","0.01","","","0.021","0.0225","","","","","","1.026","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311747","5.016","0.0001","5.016","0.0001","33.517","0.0013","90","","90","","120","","730.32","0.04","299","2","299","2","","","","","","","","4","R -3 c :H","-R 3 2""c","167","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C12 Ba6 Mg6 O36 -","2","0.0555556","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.0213","0.01","","","0.0209","0.0226","","","","","","0.953","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311748","5.018","0.0001","5.018","0.0001","33.5012","0.0008","90","","90","","120","","730.55","0.03","320","2","320","2","","","","","","","","4","R -3 c :H","-R 3 2""c","167","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C12 Ba6 Mg6 O36 -","2","0.0555556","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.0231","0.0099","","","0.0208","0.0227","","","","","","0.968","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311749","5.0183","0.0001","5.0183","0.0001","33.5074","0.0008","90","","90","","120","","730.78","0.03","330","2","330","2","","","","","","","","4","R -3 c :H","-R 3 2""c","167","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C12 Ba6 Mg6 O36 -","2","0.0555556","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.0232","0.0105","","","0.0219","0.024","","","","","","1.007","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311750","5.0187","0.0001","5.0187","0.0001","33.5273","0.0009","90","","90","","120","","731.33","0.03","340","2","340","2","","","","","","","","4","R -3 c :H","-R 3 2""c","167","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C12 Ba6 Mg6 O36 -","2","0.0555556","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.0241","0.0109","","","0.0224","0.0246","","","","","","0.98","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311751","5.0198","0.0001","5.0198","0.0001","33.5169","0.0009","90","","90","","120","","731.42","0.03","350","2","350","2","","","","","","","","4","R -3 c :H","-R 3 2""c","167","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C12 Ba6 Mg6 O36 -","2","0.0555556","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.0244","0.0102","","","0.0212","0.0237","","","","","","1.01","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311752","5.0206","0.0001","5.0206","0.0001","33.5307","0.0014","90","","90","","120","","731.96","0.04","360","2","360","2","","","","","","","","4","R -3 c :H","-R 3 2""c","167","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C12 Ba6 Mg6 O36 -","2","0.0555556","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.0288","0.0116","","","0.0247","0.028","","","","","","0.99","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311753","5.0209","0.0001","5.0209","0.0001","16.7515","0.0005","90","","90","","120","","365.719","0.015","370","2","370","2","","","","","","","","4","R -3 m :H","-R 3 2""","166","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","1","0.0277778","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.0139","0.0139","","","0.0325","0.0326","","","","","","1.165","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311754","5.0214","0.0002","5.0214","0.0002","16.7931","0.0006","90","","90","","120","","366.7","0.02","380","2","380","2","","","","","","","","4","R -3 m :H","-R 3 2""","166","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","1","0.0277778","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.0148","0.0148","","","0.0303","0.0303","","","","","","1.144","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311755","5.0206","0.0002","5.0206","0.0002","16.7875","0.0006","90","","90","","120","","366.46","0.02","390","2","390","2","","","","","","","","4","R -3 m :H","-R 3 2""","166","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","1","0.0277778","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.0138","0.0138","","","0.0302","0.0302","","","","","","1.138","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311756","5.0217","0.0002","5.0217","0.0002","16.8037","0.0006","90","","90","","120","","366.98","0.02","399","2","399","2","","","","","","","","4","R -3 m :H","-R 3 2""","166","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","1","0.0277778","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.0136","0.0136","","","0.032","0.032","","","","","","1.117","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311757","5.0224","0.0002","5.0224","0.0002","16.8222","0.0008","90","","90","","120","","367.48","0.03","420","2","420","2","","","","","","","","4","R -3 m :H","-R 3 2""","166","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","1","0.0277778","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.0132","0.0132","","","0.0306","0.0306","","","","","","1.179","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311758","5.0228","0.0007","5.0228","0.0007","16.862","0.003","90","","90","","120","","368.41","0.1","440","2","440","2","","","","","","","","4","R -3 m :H","-R 3 2""","166","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","1","0.0277778","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.014","0.014","","","0.0321","0.0321","","","","","","1.146","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311759","5.0256","0.001","5.0256","0.001","16.782","0.006","90","","90","","120","","367.07","0.17","440","2","440","2","","","","","","","","4","R -3 m :H","-R 3 2""","166","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","1","0.0277778","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.0136","0.0136","","","0.0318","0.0318","","","","","","1.116","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311760","5.027","0.001","5.027","0.001","16.778","0.003","90","","90","","120","","367.19","0.12","480","2","480","2","","","","","","","","4","R -3 m :H","-R 3 2""","166","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","1","0.0277778","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.015","0.0147","","","0.0336","0.0337","","","","","","1.075","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311761","5.0277","0.0004","5.0277","0.0004","16.7972","0.0014","90","","90","","120","","367.71","0.05","500","2","500","2","","","","","","","","4","R -3 m :H","-R 3 2""","166","","","","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","- C6 Ba3 Mg3 O18 -","1","0.0277778","","Ende, Martin; Effenberger, Herta; Miletich, Ronald","Evolution of the α-BaMg(CO<sub>3</sub>)<sub>2</sub> low-temperature superstructure and the tricritical nature of its α-β phase transition.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","827","835","10.1107/S2052520617009295","","","0.71073","MoKα","","0.015","0.015","","","0.0346","0.0346","","","","","","1.118","","","","has coordinates","246100","2020-10-21","18:00:00",""
"2311762","8.09423","0.00009","9.40452","0.00016","9.54481","0.00018","90","","90","","90","","726.57","0.02","130","","130","","","","","","","","","6","P n a m","-P 2c 2n","62","","","","- C4 H10 B F4 N O -","- C4 H10 B F4 N O -","- C16 H40 B4 F16 N4 O4 -","4","0.5","","Noohinejad, Leila; van Smaalen, Sander; Petříček, Václav; Schönleber, Andreas","Incommensurately modulated structure of morpholinium tetrafluoroborate and configurational versus chemical entropies at the incommensurate and lock-in phase transitions.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","836","843","10.1107/S2052520617009398","","x-ray","0.71069","MoKα","","0.1651","0.0586","","","0.0682","0.0733","","","","3.9","3.9","2.73","","","","has coordinates","246101","2020-10-21","18:00:00",""
"2311763","8.131","0.00012","9.40719","0.00022","9.58445","0.00029","90","","90","","90","","733.11","0.03","160","","160","","","","","","","","","6","P n a m","-P 2c 2n","62","","","","- C4 H10 B F4 N O -","- C4 H10 B F4 N O -","- C16 H40 B4 F16 N4 O4 -","4","0.5","","Noohinejad, Leila; van Smaalen, Sander; Petříček, Václav; Schönleber, Andreas","Incommensurately modulated structure of morpholinium tetrafluoroborate and configurational versus chemical entropies at the incommensurate and lock-in phase transitions.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","836","843","10.1107/S2052520617009398","","x-ray","0.71069","MoKα","","0.0976","0.0495","","","0.0649","0.069","","","","3.14","3.14","2.44","","","","has coordinates","246101","2020-10-21","18:00:00",""
"2311764","6.0925","0.0005","26.145","0.002","12.1017","0.001","90","","99.3633","0.0017","90","","1902","0.3","100","0.1","100","0.1","","","","","","","","4","P 1 n 1","P -2yac","7","","Hexamethylenetetramine bis(benzoic acid)","","- C20 H24 N4 O4 -","- C20 H24 N4 O4 -","- C80 H96 N16 O16 -","4","2","GW5053","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced order-disorder structural phase transitions of two-dimensional isostructural hexamethylenetetramine co-crystals.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","879","890","10.1107/S2052520617009520","","","0.71073","MoKα","","0.062","0.0433","","","0.1037","0.1126","","","","","","1.109","","","","has coordinates","246103","2020-10-21","18:00:00",""
"2311765","6.1262","0.0006","26.531","0.002","12.0982","0.0011","90","","99.5055","0.0016","90","","1939.4","0.3","200","0.1","200","0.1","","","","","","","","4","P 1 n 1","P -2yac","7","","Hexamethylenetetramine bis(benzoic acid)","","- C20 H24 N4 O4 -","- C20 H24 N4 O4 -","- C80 H96 N16 O16 -","4","2","","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced order-disorder structural phase transitions of two-dimensional isostructural hexamethylenetetramine co-crystals.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","879","890","10.1107/S2052520617009520","","","0.71073","MoKα","","0.0694","0.0458","","","0.098","0.1089","","","","","","1.093","","","","has coordinates","246103","2020-10-21","18:00:00",""
"2311766","6.1343","0.0009","26.629","0.004","12.0933","0.0018","90","","99.514","0.003","90","","1948.3","0.5","220","0.1","220","0.1","","","","","","","","4","P 1 n 1","P -2yac","7","","Hexamethylenetetramine bis(benzoic acid)","","- C20 H24 N4 O4 -","- C20 H24 N4 O4 -","- C80 H96 N16 O16 -","4","2","","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced order-disorder structural phase transitions of two-dimensional isostructural hexamethylenetetramine co-crystals.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","879","890","10.1107/S2052520617009520","","","0.71073","MoKα","","0.114","0.0634","","","0.1602","0.1896","","","","","","1.06","","","","has coordinates","246103","2020-10-21","18:00:00",""
"2311767","6.1398","0.0008","26.721","0.004","12.0772","0.0017","90","","99.554","0.002","90","","1953.9","0.5","240","0.1","240","0.1","","","","","","","","4","P 1 n 1","P -2yac","7","","Hexamethylenetetramine bis(benzoic acid)","","- C20 H24 N4 O4 -","- C20 H24 N4 O4 -","- C80 H96 N16 O16 -","4","2","","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced order-disorder structural phase transitions of two-dimensional isostructural hexamethylenetetramine co-crystals.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","879","890","10.1107/S2052520617009520","","","0.71073","MoKα","","0.1096","0.0574","","","0.1428","0.168","","","","","","1.103","","","","has coordinates","246103","2020-10-21","18:00:00",""
"2311768","6.1457","0.0008","26.765","0.003","12.0716","0.0016","90","","99.654","0.002","90","","1957.5","0.4","250","0.1","250","0.1","","","","","","","","4","P 1 n 1","P -2yac","7","","Hexamethylenetetramine bis(benzoic acid)","","- C20 H24 N4 O4 -","- C20 H24 N4 O4 -","- C80 H96 N16 O16 -","4","2","","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced order-disorder structural phase transitions of two-dimensional isostructural hexamethylenetetramine co-crystals.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","879","890","10.1107/S2052520617009520","","","0.71073","MoKα","","0.0856","0.0506","","","0.1111","0.1284","","","","","","1.051","","","","has coordinates","246103","2020-10-21","18:00:00",""
"2311769","10.1183","0.0018","27.015","0.005","7.1684","0.0013","90","","90","","90","","1959.5","0.6","260","0.1","260","0.1","","","","","","","","4","F m m 2","F 2 -2","42","","Hexamethylenetetramine bis(benzoic acid)","","- C20 H24 N4 O4 -","- C20 H24 N4 O4 -","- C80 H96 N16 O16 -","4","0.25","","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced order-disorder structural phase transitions of two-dimensional isostructural hexamethylenetetramine co-crystals.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","879","890","10.1107/S2052520617009520","","","0.71073","MoKα","","0.0575","0.0494","","","0.13","0.1369","","","","","","1.071","","","","has coordinates,has disorder","246103","2020-10-21","18:00:00",""
"2311770","10.1464","0.0011","27.166","0.003","7.1898","0.0008","90","","90","","90","","1981.8","0.4","280","0.1","280","0.1","","","","","","","","4","F m m 2","F 2 -2","42","","Hexamethylenetetramine bis(benzoic acid)","","- C20 H24 N4 O4 -","- C20 H24 N4 O4 -","- C80 H96 N16 O16 -","4","0.25","","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced order-disorder structural phase transitions of two-dimensional isostructural hexamethylenetetramine co-crystals.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","879","890","10.1107/S2052520617009520","","","0.71073","MoKα","","0.0545","0.044","","","0.118","0.1275","","","","","","1.054","","","","has coordinates,has disorder","246103","2020-10-21","18:00:00",""
"2311771","10.1732","0.0013","27.291","0.004","7.2049","0.0009","90","","90","","90","","2000.3","0.5","300","0.1","300","0.1","","","","","","","","4","F m m 2","F 2 -2","42","","Hexamethylenetetramine bis(benzoic acid)","","- C20 H24 N4 O4 -","- C20 H24 N4 O4 -","- C80 H96 N16 O16 -","4","0.25","","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced order-disorder structural phase transitions of two-dimensional isostructural hexamethylenetetramine co-crystals.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","879","890","10.1107/S2052520617009520","","","0.71073","MoKα","","0.0535","0.0434","","","0.1218","0.1315","","","","","","1.066","","","","has coordinates,has disorder","246103","2020-10-21","18:00:00",""
"2311772","6.1425","0.0004","28.085","0.0018","12.1822","0.0008","90","","99.6957","0.0012","90","","2071.6","0.2","100","0.1","100","0.1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Hexamethylenetetramine bis(4-methylbenzoic acid)","","- C22 H28 N4 O4 -","- C22 H28 N4 O4 -","- C88 H112 N16 O16 -","4","1","","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced order-disorder structural phase transitions of two-dimensional isostructural hexamethylenetetramine co-crystals.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","879","890","10.1107/S2052520617009520","","","0.71073","MoKα","","0.0619","0.0471","","","0.1107","0.1205","","","","","","1.039","","","","has coordinates","246103","2020-10-21","18:00:00",""
"2311773","6.202","0.002","28.482","0.01","12.225","0.004","90","","100.276","0.007","90","","2124.9","1.2","250","0.1","250","0.1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Hexamethylenetetramine bis(4-methylbenzoic acid)","","- C22 H28 N4 O4 -","- C22 H28 N4 O4 -","- C88 H112 N16 O16 -","4","1","","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced order-disorder structural phase transitions of two-dimensional isostructural hexamethylenetetramine co-crystals.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","879","890","10.1107/S2052520617009520","","","0.71073","MoKα","","0.1008","0.0647","","","0.1326","0.1506","","","","","","1.119","","","","has coordinates","246103","2020-10-21","18:00:00",""
"2311774","10.1948","0.0013","7.3566","0.0009","28.679","0.004","90","","90","","90","","2150.9","0.5","280","0.1","280","0.1","","","","","","","","4","C m c m","-C 2c 2","63","","Hexamethylenetetramine bis(4-methylbenzoic acid)","","- C22 H28 N4 O4 -","- C22 H28 N4 O4 -","- C88 H112 N16 O16 -","4","0.25","","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced order-disorder structural phase transitions of two-dimensional isostructural hexamethylenetetramine co-crystals.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","879","890","10.1107/S2052520617009520","","","0.71073","MoKα","","0.104","0.08","","","0.2232","0.2429","","","","","","1.109","","","","has coordinates,has disorder","246103","2020-10-21","18:00:00",""
"2311775","10.1958","0.0013","7.3592","0.0009","28.718","0.004","90","","90","","90","","2154.8","0.5","290","0.1","290","0.1","","","","","","","","4","C m c m","-C 2c 2","63","","Hexamethylenetetramine bis(4-methylbenzoic acid)","","- C22 H28 N4 O4 -","- C22 H27 N4 O4 -","- C88 H108 N16 O16 -","4","0.25","","Chia, Tze Shyang; Quah, Ching Kheng","Temperature-induced order-disorder structural phase transitions of two-dimensional isostructural hexamethylenetetramine co-crystals.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","879","890","10.1107/S2052520617009520","","","0.71073","MoKα","","0.1061","0.0791","","","0.2193","0.2421","","","","","","1.086","","","","has coordinates,has disorder","246103","2020-10-21","18:00:00",""
"2311776","6.7327","0.0003","8.9894","0.0004","10.2191","0.0004","86.6588","0.0012","73.566","0.0012","86.5873","0.0013","591.62","0.04","300","2","300","2","","","","","","","","4","P -1","-P 1","2","","","","- Ba2 La2 O13 Si4 -","- Ba2 La2 O13 Si4 -","- Ba4 La4 O26 Si8 -","2","1","RM5005","Fulle, Kyle; Sanjeewa, Liurukara D.; McMillen, Colin D.; Kolis, Joseph W.","Crystal chemistry and the role of ionic radius in rare earth tetrasilicates: Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>12</sub>F<sub>2</sub> (RE = Er<sup>3+</sup>-Lu<sup>3+</sup>) and Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>13</sub> (RE = La<sup>3+</sup>-Ho<sup>3+</sup>).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","907","915","10.1107/S2052520617009544","","","0.71073","MoKα","","0.0216","0.0203","","","0.0501","0.0508","","","","","","1.172","","","","has coordinates","246104","2020-10-21","18:00:00",""
"2311777","6.7062","0.0003","8.9719","0.0004","10.1565","0.0005","86.6118","0.0016","73.5658","0.0015","86.4609","0.0016","584.45","0.05","300","2","300","2","","","","","","","","4","P -1","-P 1","2","","","","- Ba2 Ce2 O13 Si4 -","- Ba2 Ce2 O13 Si4 -","- Ba4 Ce4 O26 Si8 -","2","1","","Fulle, Kyle; Sanjeewa, Liurukara D.; McMillen, Colin D.; Kolis, Joseph W.","Crystal chemistry and the role of ionic radius in rare earth tetrasilicates: Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>12</sub>F<sub>2</sub> (RE = Er<sup>3+</sup>-Lu<sup>3+</sup>) and Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>13</sub> (RE = La<sup>3+</sup>-Ho<sup>3+</sup>).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","907","915","10.1107/S2052520617009544","","","0.71073","MoKα","","0.0206","0.0185","","","0.0437","0.0445","","","","","","1.122","","","","has coordinates","246104","2020-10-21","18:00:00",""
"2311778","6.688","0.0003","8.953","0.0004","10.1324","0.0004","86.5023","0.0013","73.5481","0.0013","86.2929","0.0015","580.07","0.04","300","2","300","2","","","","","","","","4","P -1","-P 1","2","","","","- Ba2 O13 Pr2 Si4 -","- Ba2 O13 Pr2 Si4 -","- Ba4 O26 Pr4 Si8 -","2","1","","Fulle, Kyle; Sanjeewa, Liurukara D.; McMillen, Colin D.; Kolis, Joseph W.","Crystal chemistry and the role of ionic radius in rare earth tetrasilicates: Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>12</sub>F<sub>2</sub> (RE = Er<sup>3+</sup>-Lu<sup>3+</sup>) and Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>13</sub> (RE = La<sup>3+</sup>-Ho<sup>3+</sup>).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","907","915","10.1107/S2052520617009544","","","0.71073","MoKα","","0.0222","0.0205","","","0.05","0.0507","","","","","","1.165","","","","has coordinates","246104","2020-10-21","18:00:00",""
"2311779","12.9961","0.0009","5.2355","0.0007","17.626","0.003","90","","104.148","0.018","90","","1162.9","0.3","298","2","298","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Ba2 O13 Si4 Sm2 -","- Ba2 O13 Si4 Sm2 -","- Ba8 O52 Si16 Sm8 -","4","0.5","","Fulle, Kyle; Sanjeewa, Liurukara D.; McMillen, Colin D.; Kolis, Joseph W.","Crystal chemistry and the role of ionic radius in rare earth tetrasilicates: Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>12</sub>F<sub>2</sub> (RE = Er<sup>3+</sup>-Lu<sup>3+</sup>) and Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>13</sub> (RE = La<sup>3+</sup>-Ho<sup>3+</sup>).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","907","915","10.1107/S2052520617009544","","","0.71073","MoKα","","0.0509","0.049","","","0.1447","0.1464","","","","","","1.177","","","","has coordinates","246104","2020-10-21","18:00:00",""
"2311780","12.9545","0.0013","5.2311","0.0008","17.595","0.005","90","","104.23","0.02","90","","1155.8","0.4","298","2","298","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Ba2 Eu2 O13 Si4 -","- Ba2 Eu2 O13 Si4 -","- Ba8 Eu8 O52 Si16 -","4","0.5","","Fulle, Kyle; Sanjeewa, Liurukara D.; McMillen, Colin D.; Kolis, Joseph W.","Crystal chemistry and the role of ionic radius in rare earth tetrasilicates: Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>12</sub>F<sub>2</sub> (RE = Er<sup>3+</sup>-Lu<sup>3+</sup>) and Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>13</sub> (RE = La<sup>3+</sup>-Ho<sup>3+</sup>).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","907","915","10.1107/S2052520617009544","","","0.71073","MoKα","","0.0485","0.0435","","","0.1149","0.1191","","","","","","1.111","","","","has coordinates","246104","2020-10-21","18:00:00",""
"2311781","12.8568","0.0005","5.2019","0.0002","17.5243","0.0007","90","","104.147","0.0015","90","","1136.48","0.08","298","2","302","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Ba2 O13 Si4 Tb2 -","- Ba2 O13 Si4 Tb2 -","- Ba8 O52 Si16 Tb8 -","4","0.5","","Fulle, Kyle; Sanjeewa, Liurukara D.; McMillen, Colin D.; Kolis, Joseph W.","Crystal chemistry and the role of ionic radius in rare earth tetrasilicates: Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>12</sub>F<sub>2</sub> (RE = Er<sup>3+</sup>-Lu<sup>3+</sup>) and Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>13</sub> (RE = La<sup>3+</sup>-Ho<sup>3+</sup>).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","907","915","10.1107/S2052520617009544","","","0.71073","MoKα","","0.02","0.017","","","0.0393","0.0485","","","","","","1.194","","","","has coordinates","246104","2020-10-21","18:00:00",""
"2311782","12.8478","0.0009","5.202","0.0006","17.525","0.003","90","","104.077","0.015","90","","1136.1","0.3","298","2","298","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Ba2 Dy2 O13 Si4 -","- Ba2 Dy2 O13 Si4 -","- Ba8 Dy8 O52 Si16 -","4","0.5","","Fulle, Kyle; Sanjeewa, Liurukara D.; McMillen, Colin D.; Kolis, Joseph W.","Crystal chemistry and the role of ionic radius in rare earth tetrasilicates: Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>12</sub>F<sub>2</sub> (RE = Er<sup>3+</sup>-Lu<sup>3+</sup>) and Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>13</sub> (RE = La<sup>3+</sup>-Ho<sup>3+</sup>).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","907","915","10.1107/S2052520617009544","","","0.71073","MoKα","","0.0446","0.0431","","","0.1283","0.1304","","","","","","1.162","","","","has coordinates","246104","2020-10-21","18:00:00",""
"2311783","12.8127","0.0007","5.1934","0.0005","17.514","0.003","90","","103.971","0.012","90","","1130.9","0.2","298","2","298","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Ba2 Ho2 O13 Si4 -","- Ba2 Ho2 O13 Si4 -","- Ba8 Ho8 O52 Si16 -","4","0.5","","Fulle, Kyle; Sanjeewa, Liurukara D.; McMillen, Colin D.; Kolis, Joseph W.","Crystal chemistry and the role of ionic radius in rare earth tetrasilicates: Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>12</sub>F<sub>2</sub> (RE = Er<sup>3+</sup>-Lu<sup>3+</sup>) and Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>13</sub> (RE = La<sup>3+</sup>-Ho<sup>3+</sup>).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","907","915","10.1107/S2052520617009544","","","0.71073","MoKα","","0.0366","0.0345","","","0.1004","0.1026","","","","","","1.13","","","","has coordinates","246104","2020-10-21","18:00:00",""
"2311784","5.476","0.004","7.166","0.006","8.958","0.008","108.138","0.018","102.03","0.02","92.742","0.019","324.3","0.5","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","","","- Ba2 Er2 F2 O12 Si4 -","- Ba2 Er2 F2 O12 Si4 -","- Ba2 Er2 F2 O12 Si4 -","1","0.5","","Fulle, Kyle; Sanjeewa, Liurukara D.; McMillen, Colin D.; Kolis, Joseph W.","Crystal chemistry and the role of ionic radius in rare earth tetrasilicates: Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>12</sub>F<sub>2</sub> (RE = Er<sup>3+</sup>-Lu<sup>3+</sup>) and Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>13</sub> (RE = La<sup>3+</sup>-Ho<sup>3+</sup>).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","907","915","10.1107/S2052520617009544","","","0.71073","MoKα","","0.0362","0.0352","","","0.0933","0.0944","","","","","","1.145","","","","has coordinates","246104","2020-10-21","18:00:00",""
"2311785","5.4609","0.0004","7.1258","0.0005","8.9379","0.0007","107.809","0.002","101.987","0.002","92.866","0.002","321.5","0.04","300","2","300","2","","","","","","","","5","P -1","-P 1","2","","","","- Ba2 F2 O12 Si4 Tm2 -","- Ba2 F2 O12 Si4 Tm2 -","- Ba2 F2 O12 Si4 Tm2 -","1","0.5","","Fulle, Kyle; Sanjeewa, Liurukara D.; McMillen, Colin D.; Kolis, Joseph W.","Crystal chemistry and the role of ionic radius in rare earth tetrasilicates: Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>12</sub>F<sub>2</sub> (RE = Er<sup>3+</sup>-Lu<sup>3+</sup>) and Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>13</sub> (RE = La<sup>3+</sup>-Ho<sup>3+</sup>).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","907","915","10.1107/S2052520617009544","","","0.71073","MoKα","","0.0228","0.0224","","","0.0623","0.0625","","","","","","1.141","","","","has coordinates","246104","2020-10-21","18:00:00",""
"2311786","5.4461","0.0003","7.1212","0.0003","8.9128","0.0004","107.798","0.0014","101.866","0.0014","92.9455","0.0014","319.66","0.03","300","2","300","2","","","","","","","","5","P -1","-P 1","2","","","","- Ba2 F2 O12 Si4 Yb2 -","- Ba2 F2 O12 Si4 Yb2 -","- Ba2 F2 O12 Si4 Yb2 -","1","0.5","","Fulle, Kyle; Sanjeewa, Liurukara D.; McMillen, Colin D.; Kolis, Joseph W.","Crystal chemistry and the role of ionic radius in rare earth tetrasilicates: Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>12</sub>F<sub>2</sub> (RE = Er<sup>3+</sup>-Lu<sup>3+</sup>) and Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>13</sub> (RE = La<sup>3+</sup>-Ho<sup>3+</sup>).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","907","915","10.1107/S2052520617009544","","","0.71073","MoKα","","0.0143","0.0141","","","0.0574","0.0575","","","","","","1.138","","","","has coordinates","246104","2020-10-21","18:00:00",""
"2311787","5.451","0.003","7.1227","0.0018","8.8937","0.0018","107.73","0.03","101.81","0.04","93.01","0.04","319.5","0.2","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","","","- Ba2 F2 Lu2 O12 Si4 -","- Ba2 F2 Lu2 O12 Si4 -","- Ba2 F2 Lu2 O12 Si4 -","1","0.5","","Fulle, Kyle; Sanjeewa, Liurukara D.; McMillen, Colin D.; Kolis, Joseph W.","Crystal chemistry and the role of ionic radius in rare earth tetrasilicates: Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>12</sub>F<sub>2</sub> (RE = Er<sup>3+</sup>-Lu<sup>3+</sup>) and Ba<sub>2</sub>RE<sub>2</sub>Si<sub>4</sub>O<sub>13</sub> (RE = La<sup>3+</sup>-Ho<sup>3+</sup>).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","907","915","10.1107/S2052520617009544","","","0.71073","MoKα","","0.0368","0.0359","","","0.0983","0.099","","","","","","1.066","","","","has coordinates","246104","2020-10-21","18:00:00",""
"2311788","26.785","0.003","8.2451","0.0016","26.824","0.003","90","","90","0.01","90","","5923.9","1.5","293","2","293","2","","","","","","","","5","P 1 2/m 1","-P 2y","10","","","","- F18 K36 O108 Sc18 Si36 -","- F18 K36 O108 Sc18 Si36 -","- F36 K72 O216 Sc36 Si72 -","2","0.5","","Hejny, C.; Bindi, L.","Low-temperature behaviour of K<sub>2</sub>Sc[Si<sub>2</sub>O<sub>6</sub>]F: determination of the lock-in phase and its relationships with fresnoite- and melilite-type compounds.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","923","930","10.1107/S2052520617010241","","","0.71069","MoKα","","0.0327","0.0312","","","0.101","0.1011","","","","","","1.281","","","","has coordinates","246105","2020-10-21","18:00:00",""
"2311789","13.2748","0.0004","13.2748","0.0004","19.1521","0.0007","90","","90","","120","","2922.83","0.16","298","2","298","2","","","","","","","","2","P 63/m m c","-P 6c 2c","194","tren-SnS-1","","","- S28 Sn12 -","- S28 Sn12 -","- S28 Sn12 -","1","0.0416667","","Filsø, Mette Ø; Chaaban, Iman; Al Shehabi, Amer; Skibsted, Jørgen; Lock, Nina","The structure-directing amine changes everything: structures and optical properties of two-dimensional thiostannates.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","931","940","10.1107/S2052520617010630","","","0.71073","MoKα","","0.0802","0.0584","","","0.2148","0.2266","","","","","","1.149","","","","has coordinates","246106","2020-10-21","18:00:00",""
"2311790","13.2299","0.0002","22.2673","0.0003","9.0772","0.0002","90","","90","","90","","2674.09","0.08","298","2","298","2","","","","","","","","5","P 21 21 2","P 2 2ab","18","1AEP-SnS-1","","","- C14 H26 N4 S7 Sn3 -","- C14 H26 N4 S7 Sn3 -","- C56 H104 N16 S28 Sn12 -","4","1","","Filsø, Mette Ø; Chaaban, Iman; Al Shehabi, Amer; Skibsted, Jørgen; Lock, Nina","The structure-directing amine changes everything: structures and optical properties of two-dimensional thiostannates.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","931","940","10.1107/S2052520617010630","","","0.71073","MoKα","","0.0826","0.0383","","","0.0499","0.0574","","","","","","0.958","","","","has coordinates,has disorder","246106","2020-10-21","18:00:00",""
"2311791","13.1724","0.0005","22.2035","0.0011","8.9383","0.0005","90","","90","","90","","2614.2","0.2","100","2","100","2","","","","","","","","5","P 21 21 2","P 2 2ab","18","1AEP-SnS-1","","","- C14 H26 N4 S7 Sn3 -","- C14 H26 N4 S7 Sn3 -","- C56 H104 N16 S28 Sn12 -","4","1","","Filsø, Mette Ø; Chaaban, Iman; Al Shehabi, Amer; Skibsted, Jørgen; Lock, Nina","The structure-directing amine changes everything: structures and optical properties of two-dimensional thiostannates.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","931","940","10.1107/S2052520617010630","","","0.71073","MoKα","","0.0388","0.0291","","","0.0432","0.0446","","","","","","1.086","","","","has coordinates,has disorder","246106","2020-10-21","18:00:00",""
"2311792","7.766","0.0016","8.759","0.004","11.306","0.002","108.67","0.04","83.41","0.03","126.64","0.02","581.7","0.4","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- Al3 Cu6 O30 S Sb -","- Al3 Cu6 O30 S Sb -","- Al3 Cu6 O30 S Sb -","1","0.5","","Mills, Stuart J.; Christy, Andrew G.; Favreau, Georges; Galea-Clolus, Valérie","Multidimensional structural variation in the cyanotrichite family of merotypes: camerolaite-3b-Fβar 1.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","950","955","10.1107/S2052520617010769","","","0.71091","synchrotron","","0.0955","0.0885","","","0.2595","0.2707","","","","","","1.073","","","","has coordinates","246107","2020-10-21","18:00:00",""
"2311793","7.0762","0.0009","25.964","0.0017","7.445","0.0007","90","","118.506","0.009","90","","1202","0.2","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","1a","","","- C10 H11 Cl2 Hg N O2 -","- C10 H11 Cl2 Hg N O2 -","- C40 H44 Cl8 Hg4 N4 O8 -","4","1","","Truong, Khai Nghi; Merkens, Carina; Englert, Ulli","3-(Pyridin-4-yl)acetylacetone: a donor ligand towards mercury(II) halides and a versatile linker for complex materials.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","981","991","10.1107/S2052520617011118","","","0.71073","MoKα","","0.0354","0.0292","","","0.0596","0.0619","","","","","","1.07","","","","has coordinates","246108","2020-10-21","18:00:00",""
"2311794","26.0002","0.0019","6.4821","0.001","16.196","0.0016","90","","127.176","0.001","90","","2174.9","0.4","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","1b","","","- C20 H22 Cl2 Hg N2 O4 -","- C20 H22 Cl2 Hg N2 O4 -","- C80 H88 Cl8 Hg4 N8 O16 -","4","0.5","","Truong, Khai Nghi; Merkens, Carina; Englert, Ulli","3-(Pyridin-4-yl)acetylacetone: a donor ligand towards mercury(II) halides and a versatile linker for complex materials.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","981","991","10.1107/S2052520617011118","","","0.71073","MoKα","","0.0224","0.0215","","","0.0499","0.0502","","","","","","1.071","","","","has coordinates","246108","2020-10-21","18:00:00",""
"2311795","6.8597","0.0005","13.9425","0.001","26.7054","0.0019","90","","90","","90","","2554.1","0.3","100","2","100","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","2a","","","- C10 H11 Br2 Hg N O2 -","- C10 H11 Br2 Hg N O2 -","- C80 H88 Br16 Hg8 N8 O16 -","8","1","","Truong, Khai Nghi; Merkens, Carina; Englert, Ulli","3-(Pyridin-4-yl)acetylacetone: a donor ligand towards mercury(II) halides and a versatile linker for complex materials.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","981","991","10.1107/S2052520617011118","","","0.71073","MoKα","","0.0419","0.0289","","","0.0471","0.0511","","","","","","1.08","","","","has coordinates","246108","2020-10-21","18:00:00",""
"2311796","26.6909","0.0015","6.5248","0.0004","16.07","0.0009","90","","126.946","0.001","90","","2236.7","0.2","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","2b","","","- C20 H22 Br2 Hg N2 O4 -","- C20 H22 Br2 Hg N2 O4 -","- C80 H88 Br8 Hg4 N8 O16 -","4","0.5","","Truong, Khai Nghi; Merkens, Carina; Englert, Ulli","3-(Pyridin-4-yl)acetylacetone: a donor ligand towards mercury(II) halides and a versatile linker for complex materials.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","981","991","10.1107/S2052520617011118","","","0.71073","MoKα","","0.0227","0.0205","","","0.0446","0.0454","","","","","","1.057","","","","has coordinates","246108","2020-10-21","18:00:00",""
"2311797","7.0546","0.0014","14.2685","0.0016","27.4248","0.0019","90","","90","","90","","2760.5","0.7","293","2","293","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","3","","","- C10 H11 Hg I2 N O2 -","- C10 H11 Hg I2 N O2 -","- C80 H88 Hg8 I16 N8 O16 -","8","1","","Truong, Khai Nghi; Merkens, Carina; Englert, Ulli","3-(Pyridin-4-yl)acetylacetone: a donor ligand towards mercury(II) halides and a versatile linker for complex materials.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","981","991","10.1107/S2052520617011118","","","0.71073","MoKα","","0.0555","0.0436","","","0.094","0.0988","","","","","","1.089","","","","has coordinates","246108","2020-10-21","18:00:00",""
"2311798","16.7982","0.0018","24.3995","0.0019","13.9346","0.0015","90","","107.435","0.004","90","","5448.9","0.9","100","2","100","2","","","","","","","","8","P 1 21/c 1","-P 2ybc","14","","","","- C84 H80 Al2 Br8 Cl4 Hg4 N6 O17 -","- C84 H80 Al2 Br8 Cl4 Hg4 N6 O17 -","- C168 H160 Al4 Br16 Cl8 Hg8 N12 O34 -","2","0.5","","Truong, Khai Nghi; Merkens, Carina; Englert, Ulli","3-(Pyridin-4-yl)acetylacetone: a donor ligand towards mercury(II) halides and a versatile linker for complex materials.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","981","991","10.1107/S2052520617011118","","","0.71073","MoKα","","0.1302","0.072","","","0.1863","0.2034","","","","","","1.072","","","","has coordinates,has disorder","246108","2020-10-21","18:00:00",""
"2311799","32.1651","0.0019","13.8294","0.0012","27.6145","0.0016","90","","124.917","0.003","90","","10072.3","1.3","100","2","100","2","","","","","","","","8","C 1 2/c 1","-C 2yc","15","","","","- C69 H86 Al2 Cl2 Hg3 I6 N6 O23.18 -","- C69 H86 Al2 Cl2 Hg3 I6 N6 O23.178 -","- C276 H344 Al8 Cl8 Hg12 I24 N24 O92.712 -","4","0.5","","Truong, Khai Nghi; Merkens, Carina; Englert, Ulli","3-(Pyridin-4-yl)acetylacetone: a donor ligand towards mercury(II) halides and a versatile linker for complex materials.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","981","991","10.1107/S2052520617011118","","","0.71073","MoKα","","0.082","0.0563","","","0.1574","0.1724","","","","","","1.024","","","","has coordinates,has disorder","288178","2023-12-08","09:50:42",""
"2311800","7.7759","0.0008","6.7421","0.0006","23.996","0.002","90","","95.224","0.006","90","","1252.8","0.2","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C12 H11 N3 O5 -","- C12 H11 N3 O5 -","- C48 H44 N12 O20 -","4","1","","Sarmah, Kashyap Kumar; Rajbongshi, Trishna; Bhowmick, Sourav; Thakuria, Ranjit","First-line antituberculosis drug, pyrazinamide, its pharmaceutically relevant cocrystals and a salt.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","1007","1016","10.1107/S2052520617011477","","","0.71073","MoKα","","0.0519","0.0435","","","0.1182","0.1249","","","","","","1.056","","","","has coordinates","246110","2020-10-21","18:00:00",""
"2311801","10.0839","0.0015","5.0936","0.0008","23.335","0.003","90","","99.605","0.008","90","","1181.8","0.3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C12 H11 N3 O5 -","- C12 H11 N3 O5 -","- C48 H44 N12 O20 -","4","1","","Sarmah, Kashyap Kumar; Rajbongshi, Trishna; Bhowmick, Sourav; Thakuria, Ranjit","First-line antituberculosis drug, pyrazinamide, its pharmaceutically relevant cocrystals and a salt.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","1007","1016","10.1107/S2052520617011477","","","0.71073","MoKα","","0.0611","0.043","","","0.1202","0.1366","","","","","","1.085","","","","has coordinates","246110","2020-10-21","18:00:00",""
"2311802","5.0262","0.0003","25.2701","0.0011","9.7106","0.0005","90","","97.492","0.003","90","","1222.84","0.11","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C12 H11 N3 O5 -","- C12 H11 N3 O5 -","- C48 H44 N12 O20 -","4","1","","Sarmah, Kashyap Kumar; Rajbongshi, Trishna; Bhowmick, Sourav; Thakuria, Ranjit","First-line antituberculosis drug, pyrazinamide, its pharmaceutically relevant cocrystals and a salt.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","1007","1016","10.1107/S2052520617011477","","","0.71073","MoKα","","0.0531","0.0448","","","0.1171","0.1226","","","","","","1.09","","","","has coordinates","246110","2020-10-21","18:00:00",""
"2311803","7.4159","0.0005","10.169","0.0007","11.0335","0.0008","70.471","0.003","76.142","0.003","78.253","0.004","754.4","0.09","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","","","- C15 H15 N3 O5 -","- C15 H15 N3 O5 -","- C30 H30 N6 O10 -","2","1","","Sarmah, Kashyap Kumar; Rajbongshi, Trishna; Bhowmick, Sourav; Thakuria, Ranjit","First-line antituberculosis drug, pyrazinamide, its pharmaceutically relevant cocrystals and a salt.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","1007","1016","10.1107/S2052520617011477","","","0.71073","MoKα","","0.0424","0.0355","","","0.1001","0.1072","","","","","","1.038","","","","has coordinates","246110","2020-10-21","18:00:00",""
"2311804","7.6458","0.0009","9.9985","0.0011","18.027","0.002","103.727","0.005","92.711","0.006","91.656","0.005","1336.1","0.3","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C12 H13 N3 O4 S -","- C12 H13 N3 O4 S -","- C48 H52 N12 O16 S4 -","4","2","","Sarmah, Kashyap Kumar; Rajbongshi, Trishna; Bhowmick, Sourav; Thakuria, Ranjit","First-line antituberculosis drug, pyrazinamide, its pharmaceutically relevant cocrystals and a salt.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","1007","1016","10.1107/S2052520617011477","","","0.71073","MoKα","","0.0865","0.0487","","","0.1365","0.1629","","","","","","1.05","","","","has coordinates,has disorder","246110","2020-10-21","18:00:00",""
"2311805","17.283","0.003","5.7371","0.0008","18.561","0.003","90","","108.274","0.004","90","","1747.6","0.5","291","2","291","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C14 H26 N2 O9 -","- C14 H26 N2 O9 -","- C56 H104 N8 O36 -","4","1","","Mora, Asiloé J; Belandria, Lusbely M.; Delgado, Gerzon E.; Seijas, Luis E.; Lunar, Angel; Almeida, Rafael","Non-covalent interactions in the multicomponent crystal of 1-aminocyclopentane carboxylic acid, oxalic acid and water: a crystallographic and a theoretical approach.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2017","73","Pt 5","968","980","10.1107/S2052520617011775","","","0.7107","MoKα","","0.1068","0.062","","","0.1424","0.164","","","","","","1.074","","","","has coordinates,has disorder","246111","2020-10-21","18:00:00",""
"9017916","7.2226","","7.393","","20.0542","","90","","90","","90","","1070.83","","","","","","","","","","","","Alcaparrosa mine, Chile","4","P 21 21 21","P 2ac 2ab","19","","","Parabutlerite","- Fe H5 O7 S -","- Fe H5 O7 S -","- Fe8 H40 O56 S8 -","8","2","","Plasil, J.; Petricek, V.; Majzlan, J.","A commensurately modulated structure of parabutlerite, Fe3+SO4(OH)*2H2O","Acta Crystallographica, Section B","2017","73","","856","862","","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:53",""