# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-01T13:01:20+02:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'The journal of physical chemistry. B') AND volume = 117 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
"1511780","9.598","0.002","13.32","0.003","6.4599","0.0015","90","","90","","90","","825.9","0.3","291","2","291","2","","","","","","","","5","P c a 21","P 2c -2ac","29","KA_D_P","KA_D_P","","- C8 H4 D K O4 -","- C8 H4 D K O4 -","- C32 H16 D4 K4 O16 -","4","1","","Riley, Erin A.; Hess, Chelsea M.; Pioquinto, Jan Rey L.; Kaminsky, Werner; Kahr, Bart; Reid, Philip J.","Proton transfer and photoluminescence intermittency of single emitters in dyed crystals.","The journal of physical chemistry. B","2013","117","16","4313","4324","10.1021/jp306392e","","","0.71073","MoKα","","0.0477","0.0403","","","0.0977","0.1038","","","","","","1.074","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511781","9.6164","0.0009","13.3282","0.0013","6.4869","0.0006","90","","90","","90","","831.42","0.14","360","2","360","2","","","","","","","","5","P c a 21","P 2c -2ac","29","KA_D_P","KA_D_P","","- C8 H4 D K O4 -","- C8 H4 D K O4 -","- C32 H16 D4 K4 O16 -","4","1","","Riley, Erin A.; Hess, Chelsea M.; Pioquinto, Jan Rey L.; Kaminsky, Werner; Kahr, Bart; Reid, Philip J.","Proton transfer and photoluminescence intermittency of single emitters in dyed crystals.","The journal of physical chemistry. B","2013","117","16","4313","4324","10.1021/jp306392e","","","0.71073","MoKα","","0.0656","0.0533","","","0.1254","0.1381","","","","","","1.033","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511782","9.5955","0.0002","13.2964","0.0003","6.4663","0.0001","90","","90","","90","","825.01","0.03","296","2","296","2","","","","","","","","4","P c a 21","P 2c -2ac","29","kap20","kap20","","- C8 H5 K O4 -","- C8 H5 K O4 -","- C32 H20 K4 O16 -","4","1","","Riley, Erin A.; Hess, Chelsea M.; Pioquinto, Jan Rey L.; Kaminsky, Werner; Kahr, Bart; Reid, Philip J.","Proton transfer and photoluminescence intermittency of single emitters in dyed crystals.","The journal of physical chemistry. B","2013","117","16","4313","4324","10.1021/jp306392e","","","0.71073","MoKα","","0.026","0.0236","","","0.0602","0.0618","","","","","","1.053","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511783","9.6172","0.0006","13.3264","0.001","6.4876","0.0004","90","","90","","90","","831.47","0.1","296","2","296","2","","","","","","","","4","P c a 21","P 2c -2ac","29","kap87","kap87","","- C8 H5 K O4 -","- C8 H5 K O4 -","- C32 H20 K4 O16 -","4","1","","Riley, Erin A.; Hess, Chelsea M.; Pioquinto, Jan Rey L.; Kaminsky, Werner; Kahr, Bart; Reid, Philip J.","Proton transfer and photoluminescence intermittency of single emitters in dyed crystals.","The journal of physical chemistry. B","2013","117","16","4313","4324","10.1021/jp306392e","","","0.71073","MoKα","","0.032","0.0271","","","0.0631","0.0653","","","","","","1.037","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512129","12.6284","0.0011","25.1469","0.0015","17.7155","0.0011","90","","91.527","0.008","90","","5623.8","0.7","93","2","93","2","","","","","","","crystallized from dma solution","7","P 1 21 1","P 2yb","4","octakis(dma)lanthanum(III) triflate","octakis(dma)lanthanum(III) trifluoromethanesulfonate","","- C35 H72 F9 La N8 O17 S3 -","- C35 H72 F9 La N8 O17 S3 -","- C140 H288 F36 La4 N32 O68 S12 -","4","2","","Fuchs, Anna; Lundberg, Daniel; Warmińska, Dorota; Persson, Ingmar","On the Structure and Volumetric Properties of Solvated Lanthanoid(III) Ions in Amide Solutions.","The journal of physical chemistry. B","2013","117","28","8502","8511","10.1021/jp310111j","","x-ray","0.71073","MoKα","","0.1068","0.0952","","","0.2309","0.2454","","","","","","1.049","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1512253","8.7382","0.0014","11.7601","0.0018","11.8741","0.0019","90","","99.503","0.002","90","","1203.5","0.3","173","2","173","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C11 H12 Cl N3 O S -","- C11 H12 Cl N3 O S -","- C44 H48 Cl4 N12 O4 S4 -","4","1","","Surov, Artem O.; Bui, Cong Trinh; Proshin, Alexey N.; Roussel, Pascal; Idrissi, Abdenacer; Perlovich, German L.","Novel 1,2,4-thiadiazole derivatives: crystal structure, conformational analysis, hydrogen bond networks, calculations, and thermodynamic characteristics of crystal lattices.","The journal of physical chemistry. B","2013","117","36","10414","10429","10.1021/jp405624e","","","0.71073","MoKα","","0.0393","0.0316","","","0.0785","0.082","","","","","","1.048","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512254","11.299","0.003","7.254","0.002","15.444","0.005","90","","101.681","0.005","90","","1239.6","0.6","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C12 H15 N3 O2 S -","- C12 H15 N3 O2 S -","- C48 H60 N12 O8 S4 -","4","1","","Surov, Artem O.; Bui, Cong Trinh; Proshin, Alexey N.; Roussel, Pascal; Idrissi, Abdenacer; Perlovich, German L.","Novel 1,2,4-thiadiazole derivatives: crystal structure, conformational analysis, hydrogen bond networks, calculations, and thermodynamic characteristics of crystal lattices.","The journal of physical chemistry. B","2013","117","36","10414","10429","10.1021/jp405624e","","","0.71073","MoKα","","0.0516","0.0374","","","0.0923","0.0993","","","","","","1.033","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1512255","7.515","0.003","12.07","0.005","15.831","0.007","70.379","0.007","78.224","0.007","74.463","0.007","1292.8","0.9","173","2","173","2","","","","","","","","6","P -1","-P 1","2","","","","- C12 H14 Cl N3 O S -","- C12 H14 Cl N3 O S -","- C48 H56 Cl4 N12 O4 S4 -","4","2","","Surov, Artem O.; Bui, Cong Trinh; Proshin, Alexey N.; Roussel, Pascal; Idrissi, Abdenacer; Perlovich, German L.","Novel 1,2,4-thiadiazole derivatives: crystal structure, conformational analysis, hydrogen bond networks, calculations, and thermodynamic characteristics of crystal lattices.","The journal of physical chemistry. B","2013","117","36","10414","10429","10.1021/jp405624e","","","0.71073","MoKα","","0.0816","0.0521","","","0.1277","0.1455","","","","","","1.035","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512256","8.6335","0.0002","14.1307","0.0003","21.2871","0.0005","90","","90","","90","","2596.97","0.1","293","","293","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C12 H15 N3 O S -","- C12 H15 N3 O S -","- C96 H120 N24 O8 S8 -","8","1","","Surov, Artem O.; Bui, Cong Trinh; Proshin, Alexey N.; Roussel, Pascal; Idrissi, Abdenacer; Perlovich, German L.","Novel 1,2,4-thiadiazole derivatives: crystal structure, conformational analysis, hydrogen bond networks, calculations, and thermodynamic characteristics of crystal lattices.","The journal of physical chemistry. B","2013","117","36","10414","10429","10.1021/jp405624e","","","0.71073","MoKα","","0.0666","0.0527","","0.0791","0.0505","0.0455","","","","","","1.0748","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1512257","12.606","0.008","12.807","0.008","7.633","0.007","90","","90.59","0.003","90","","1232.2","1.6","293","","293","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C11 H12 Cl N3 O S -","- C11 H12 Cl N3 O S -","- C44 H48 Cl4 N12 O4 S4 -","4","1","","Surov, Artem O.; Bui, Cong Trinh; Proshin, Alexey N.; Roussel, Pascal; Idrissi, Abdenacer; Perlovich, German L.","Novel 1,2,4-thiadiazole derivatives: crystal structure, conformational analysis, hydrogen bond networks, calculations, and thermodynamic characteristics of crystal lattices.","The journal of physical chemistry. B","2013","117","36","10414","10429","10.1021/jp405624e","","","0.71073","MoKα","","0.0679","0.0536","","0.0652","0.0511","0.0484","","","","","","1.1221","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1512258","9.4374","0.0003","13.0463","0.0004","22.2127","0.0006","90","","90","","90","","2734.9","0.14","293","","293","","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C12 H14 Cl N3 O S -","- C12 H14 Cl N3 O S -","- C96 H112 Cl8 N24 O8 S8 -","8","1","","Surov, Artem O.; Bui, Cong Trinh; Proshin, Alexey N.; Roussel, Pascal; Idrissi, Abdenacer; Perlovich, German L.","Novel 1,2,4-thiadiazole derivatives: crystal structure, conformational analysis, hydrogen bond networks, calculations, and thermodynamic characteristics of crystal lattices.","The journal of physical chemistry. B","2013","117","36","10414","10429","10.1021/jp405624e","","","0.71073","MoKα","","0.0548","0.0491","","0.066","0.0531","0.0511","","","","","","1.0895","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1512259","23.506","0.003","23.506","0.003","12.563","0.003","90","","90","","90","","6941","2","150","2","150","2","","","","","","","","5","P 42/m","-P 4c","84","h32 TBAB clathrate hydrate","tetra-n-butylammonium bromide clathrate hydrate","","- C16 H101 Br N O32.5 -","- C14.4 H32.8 Br0.8496 N1.2 O30.4112 -","- C72 H164 Br4.248 N6 O152.056 -","5","0.625","","Rodionova, Tatyana V.; Komarov, Vladislav Yu; Villevald, Galina V.; Karpova, Tamara D.; Kuratieva, Natalia V.; Manakov, Andrey Yu","Calorimetric and structural studies of tetrabutylammonium bromide ionic clathrate hydrates.","The journal of physical chemistry. B","2013","117","36","10677","10685","10.1021/jp406082z","","","0.71073","MoKα","","0.2256","0.2044","","","0.5597","0.5754","","","","","","2.615","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1512260","23.492","0.003","23.492","0.003","38.021","0.008","90","","90","","90","","20983","6","150","2","150","2","","","","","","","","5","P -4","P -4","81","h24 TBAB clathrate hydrate","tetra-n-butylammonium bromide clathrate hydrate","","- C16 H84 Br N O24 -","- C12 H27 Br0.651417 N0.75 O18.7925 -","- C288 H648 Br15.634 N18 O451.02 -","24","6","","Rodionova, Tatyana V.; Komarov, Vladislav Yu; Villevald, Galina V.; Karpova, Tamara D.; Kuratieva, Natalia V.; Manakov, Andrey Yu","Calorimetric and structural studies of tetrabutylammonium bromide ionic clathrate hydrates.","The journal of physical chemistry. B","2013","117","36","10677","10685","10.1021/jp406082z","","","0.71073","MoKα","","0.2679","0.1987","","","0.4307","0.4984","","","","","","1.83","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1512261","33.115","0.004","33.158","0.004","50.499","0.007","90","","90","","90","","55449","12","150","2","150","2","","","","","","","","5","C c c m","-C 2 2c","66","h26 TBAB clathrate hydrate","tetra-n-butylammonium bromide clathrate hydrate","","- C16 H88.8 Br N O26.4 -","- Br1.06463 N0.375 O16.2458 -","- Br68.136 N24 O1039.73 -","64","4","","Rodionova, Tatyana V.; Komarov, Vladislav Yu; Villevald, Galina V.; Karpova, Tamara D.; Kuratieva, Natalia V.; Manakov, Andrey Yu","Calorimetric and structural studies of tetrabutylammonium bromide ionic clathrate hydrates.","The journal of physical chemistry. B","2013","117","36","10677","10685","10.1021/jp406082z","","","0.71073","MoKα","","0.4876","0.4569","","","0.7917","0.8051","","","","","","6.396","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513078","8.221","0.003","9.012","0.003","15.966","0.005","80.724","0.01","88.677","0.01","68.189","0.009","1083","0.6","223","","223","","","","","","","","","7","P -1","-P 1","2","","","","- C12 H22 F6 N Na O9 S2 -","- C12 H22 F6 N Na O9 S2 -","- C24 H44 F12 N2 Na2 O18 S4 -","2","1","","Mandai, Toshihiko; Nozawa, Risa; Tsuzuki, Seiji; Yoshida, Kazuki; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi","Phase diagrams and solvate structures of binary mixtures of glymes and na salts.","The journal of physical chemistry. B","2013","117","48","15072","15085","10.1021/jp407582m","","","0.7107","MoKα","","","0.0524","","","","0.1503","","","","","","1.065","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513079","12.539","0.004","9.781","0.003","13.473","0.005","90","","91.773","0.004","90","","1651.6","1","223","","223","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C10 H22 Cl Na O9 -","- C10 H22 Cl Na O9 -","- C40 H88 Cl4 Na4 O36 -","4","2","","Mandai, Toshihiko; Nozawa, Risa; Tsuzuki, Seiji; Yoshida, Kazuki; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi","Phase diagrams and solvate structures of binary mixtures of glymes and na salts.","The journal of physical chemistry. B","2013","117","48","15072","15085","10.1021/jp407582m","","","0.71075","MoKα","","","0.0815","","","","0.2429","","","","","","1.02","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513080","13.5214","0.0005","16.1932","0.0008","22.1855","0.0009","90","","90","","90","","4857.6","0.4","173","","173","","","","","","","","","7","P b c a","-P 2ac 2ab","61","","","","- C14 H26 F6 N Na O10 S2 -","- C14 H26 F6 N Na O10 S2 -","- C112 H208 F48 N8 Na8 O80 S16 -","8","1","","Mandai, Toshihiko; Nozawa, Risa; Tsuzuki, Seiji; Yoshida, Kazuki; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi","Phase diagrams and solvate structures of binary mixtures of glymes and na salts.","The journal of physical chemistry. B","2013","117","48","15072","15085","10.1021/jp407582m","","","0.71075","MoKα","","","0.0604","","","","0.1588","","","","","","1.164","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513081","12.138","0.0011","30.924","0.003","15.3413","0.0018","90","","107.119","0.004","90","","5503.3","1","223","","223","","","","","","","","","5","C 1 c 1","C -2yc","9","","","","- C12 H26 Cl Na O10 -","- C12 H26 Cl Na O10 -","- C144 H312 Cl12 Na12 O120 -","12","3","","Mandai, Toshihiko; Nozawa, Risa; Tsuzuki, Seiji; Yoshida, Kazuki; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi","Phase diagrams and solvate structures of binary mixtures of glymes and na salts.","The journal of physical chemistry. B","2013","117","48","15072","15085","10.1021/jp407582m","","","0.71075","MoKα","","","0.058","","","","0.1569","","","","","","1.052","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513082","9.568","0.003","17.117","0.006","12.039","0.004","90","","96.437","0.004","90","","1959.3","1.1","223","","223","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C12 H26 F6 Na O6 P -","- C12 H26 F6 Na O6 P -","- C48 H104 F24 Na4 O24 P4 -","4","1","","Mandai, Toshihiko; Nozawa, Risa; Tsuzuki, Seiji; Yoshida, Kazuki; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi","Phase diagrams and solvate structures of binary mixtures of glymes and na salts.","The journal of physical chemistry. B","2013","117","48","15072","15085","10.1021/jp407582m","","","0.7107","MoKα","","","0.0742","","","","0.2171","","","","","","1.093","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516018","5.04229","0.00017","18.3451","0.0005","12.8083","0.0004","90","","97.227","0.003","90","","1175.37","0.06","106","2","106","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C19 H30 N4 O7 S2 -","- C19 H30 N4 O7 S2 -","- C38 H60 N8 O14 S4 -","2","1","","Li, Fee; Bravo-Rodriguez, Kenny; Phillips, Charlotte; Seidel, Rüdiger W; Wieberneit, Florian; Stoll, Raphael; Doltsinis, Nikos L.; Sanchez-Garcia, Elsa; Sander, Wolfram","Conformation and dynamics of a cyclic disulfide-bridged peptide: effects of temperature and solvent.","The journal of physical chemistry. B","2013","117","13","3560","3570","10.1021/jp4007334","","","0.71073","MoKα","","0.052","0.0372","","","0.0662","0.0709","","","","","","1.027","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516019","10.973","0.001","10.973","0.001","17.049","0.002","90","","90","","120","","1777.8","0.3","290","","290","","","","","","","","","4","R 3 c :H","R 3 -2""c","161","","","","- B9 Ba Li O15 -","- B9 Ba Li O15 -","- B54 Ba6 Li6 O90 -","6","0.333333","","Reshak, A. H.; Chen, Xuean; Auluck, S.; Kamarudin, H.; Chyský, Jan; Wojciechowski, A.; Kityk, I. V.","Linear and nonlinear optical susceptibilities and the hyperpolarizability of borate LiBaB9O15 single-crystal: theory and experiment.","The journal of physical chemistry. B","2013","117","45","14141","14150","10.1021/jp4077905","","","0.71073","MoKα","","0.0151","0.0131","","","0.035","0.0354","","","","","","1.137","","","","has coordinates","176729","2020-10-21","18:00:00",""