# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-03T05:41:18+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. A') AND volume = 121 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
"1545168","6.0518","0.0006","7.3418","0.0006","8.6695","0.0006","68.482","0.002","67.375","0.003","69.41","0.003","320.67","0.05","123","","123","","","","","","","","","4","P -1","-P 1","2","","","","- C15 H15 N S2 -","- C15 H15 N S2 -","- C15 H15 N S2 -","1","0.5","","Shimizu, Akinori; Inoue, Yoshihisa; Mori, Tadashi","Protonation-Induced Sign Inversion of the Cotton Effects of Pyridinophanes. A Combined Experimental and Theoretical Study.","The journal of physical chemistry. A","2017","121","5","977","985","10.1021/acs.jpca.6b12287","","","0.71075","MoKα","","","0.0505","","","","0.0545","","","","","","0.999","","","","has coordinates","193604","2020-10-21","18:00:00",""
"1545414","8.363","0.0004","15.0592","0.0006","11.8316","0.0006","90","","100.073","0.0015","90","","1467.1","0.12","123","","123","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C15 H16 Br N S2 -","- C15 H16 Br N S2 -","- C60 H64 Br4 N4 S8 -","4","1","","Shimizu, Akinori; Inoue, Yoshihisa; Mori, Tadashi","Protonation-Induced Sign Inversion of the Cotton Effects of Pyridinophanes. A Combined Experimental and Theoretical Study.","The journal of physical chemistry. A","2017","121","5","977","985","10.1021/acs.jpca.6b12287","","","0.71075","MoKα","","","0.0739","","","","0.0811","","","","","","1.083","","","","has coordinates","193318","2020-10-21","18:00:00",""
"1547524","25.054","0.005","17.452","0.004","26.296","0.006","90","","90","","90","","11498","4","193","2","193","2","","","","","","","","8","P b c a","-P 2ac 2ab","61","","","","- C22.78 H30.48 Ag4 N1.7 Na6.96 Ni2 O35.69 S8 -","- C22.784 H30.48 Ag4 N1.696 Na6.964 Ni2 O35.696 S8 -","- C182.272 H243.84 Ag32 N13.568 Na55.712 Ni16 O285.568 S64 -","8","1","","Biltek, Scott R.; Reber, Arthur C.; Khanna, Shiv N.; Sen, Ayusman","Complete Ag4M2(DMSA)4 (M = Ni, Pd, Pt, DMSA = Dimercaptosuccinic Acid) Cluster Series: Optical Properties, Stability, and Structural Characterization.","The journal of physical chemistry. A","2017","121","28","5324","5331","10.1021/acs.jpca.7b04669","","","0.71073","MoKα","","0.1238","0.102","","","0.2274","0.2384","","","","","","1.147","","","","has coordinates,has disorder","201658","2020-10-21","18:00:00",""
"1547525","8.1458","0.0013","14.503","0.003","15.696","0.003","89.66","0.005","89.057","0.006","76.492","0.006","1802.8","0.6","150","2","150","2","","","","","","","synthesized by the authors","6","P -1","-P 1","2","","","","- C39 H34 F6 N2 O7 S2 -","- C39 H34 F6 N2 O7 S2 -","- C78 H68 F12 N4 O14 S4 -","2","1","","Buckley, Laura E. R.; Coe, Benjamin J.; Rusanova, Daniela; Joshi, Vishwas D.; Sánchez, Sergio; Jirásek, Michael; Vávra, Jan; Khobragade, Dushant; Severa, Lukáš; Císařová, Ivana; Šaman, David; Pohl, Radek; Clays, Koen; Depotter, Griet; Brunschwig, Bruce S.; Teplý, Filip","Tunable Chiral Second-Order Nonlinear Optical Chromophores Based on Helquat Dications.","The journal of physical chemistry. A","2017","121","31","5842","5855","10.1021/acs.jpca.7b06057","","","0.71073","MoKα","","0.1099","0.0726","","","0.1798","0.2063","","","","","","1.033","","","","has coordinates","201659","2020-10-21","18:00:00",""
"1547526","13.703","0.001","22.2261","0.0015","23.066","0.0016","90","","90","","90","","7025.1","0.9","150","2","150","2","","","","","","","synthesized by the authors","6","P b c a","-P 2ac 2ab","61","","","","- C35 H31 F12 N3 O P2 -","- C35 H31 F12 N3 O P2 -","- C280 H248 F96 N24 O8 P16 -","8","1","","Buckley, Laura E. R.; Coe, Benjamin J.; Rusanova, Daniela; Joshi, Vishwas D.; Sánchez, Sergio; Jirásek, Michael; Vávra, Jan; Khobragade, Dushant; Severa, Lukáš; Císařová, Ivana; Šaman, David; Pohl, Radek; Clays, Koen; Depotter, Griet; Brunschwig, Bruce S.; Teplý, Filip","Tunable Chiral Second-Order Nonlinear Optical Chromophores Based on Helquat Dications.","The journal of physical chemistry. A","2017","121","31","5842","5855","10.1021/acs.jpca.7b06057","","","0.71073","MoKα","","0.0892","0.0623","","","0.1546","0.1753","","","","","","1.029","","","","has coordinates,has disorder","201660","2020-10-21","18:00:00",""
"1547777","7.6012","0.0006","10.7068","0.0009","9.9472","0.0007","90","","100.274","0.0017","90","","796.57","0.11","296","","296","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C17 H19 N O2 S2 -","- C17 H19 N O2 S2 -","- C34 H38 N2 O4 S4 -","2","1","","Shimizu, Akinori; Inoue, Yoshihisa; Mori, Tadashi","A Combined Experimental and Theoretical Study on the Circular Dichroism of Staggered and Eclipsed Forms of Dimethoxy[2.2]-, [3.2]-, and [3.3]Pyridinophanes and Their Protonated Forms.","The journal of physical chemistry. A","2017","121","44","8389","8398","10.1021/acs.jpca.7b08623","","","0.71075","MoKα","","","0.0666","","","","0.1408","","","","","","1.271","","","","has coordinates","203991","2020-10-21","18:00:00",""
"1547778","15.5091","0.0005","15.7579","0.0006","7.3886","0.0003","90","","90","","90","","1805.71","0.12","123","","123","","","","","","","","","6","P 21 21 2","P 2 2ab","18","","","","- C17 H20 Br N O2 S2 -","- C17 H20 Br N O2 S2 -","- C68 H80 Br4 N4 O8 S8 -","4","1","","Shimizu, Akinori; Inoue, Yoshihisa; Mori, Tadashi","A Combined Experimental and Theoretical Study on the Circular Dichroism of Staggered and Eclipsed Forms of Dimethoxy[2.2]-, [3.2]-, and [3.3]Pyridinophanes and Their Protonated Forms.","The journal of physical chemistry. A","2017","121","44","8389","8398","10.1021/acs.jpca.7b08623","","","0.71075","MoKα","","","0.068","","","","0.066","","","","","","1.012","","","","has coordinates","203991","2020-10-21","18:00:00",""
"1547779","6.738","0.0003","17.0684","0.0008","17.5974","0.0007","90","","90","","90","","2023.82","0.15","123","","123","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C19 H23 Br N2 O2 S2 -","- C19 H23 Br N2 O2 S2 -","- C76 H92 Br4 N8 O8 S8 -","4","1","","Shimizu, Akinori; Inoue, Yoshihisa; Mori, Tadashi","A Combined Experimental and Theoretical Study on the Circular Dichroism of Staggered and Eclipsed Forms of Dimethoxy[2.2]-, [3.2]-, and [3.3]Pyridinophanes and Their Protonated Forms.","The journal of physical chemistry. A","2017","121","44","8389","8398","10.1021/acs.jpca.7b08623","","","0.71075","MoKα","","","0.0451","","","","0.0466","","","","","","0.968","","","","has coordinates","203991","2020-10-21","18:00:00",""
"1547780","7.398","0.0003","10.7677","0.0004","10.053","0.0004","90","","100.666","0.0014","90","","786.98","0.05","123","","123","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C17 H19 N O2 S2 -","- C17 H19 N O2 S2 -","- C34 H38 N2 O4 S4 -","2","1","","Shimizu, Akinori; Inoue, Yoshihisa; Mori, Tadashi","A Combined Experimental and Theoretical Study on the Circular Dichroism of Staggered and Eclipsed Forms of Dimethoxy[2.2]-, [3.2]-, and [3.3]Pyridinophanes and Their Protonated Forms.","The journal of physical chemistry. A","2017","121","44","8389","8398","10.1021/acs.jpca.7b08623","","","0.71075","MoKα","","","0.0489","","","","0.147","","","","","","1.89","","","","has coordinates","203991","2020-10-21","18:00:00",""
"1548377","5.4904","0.0001","11.4912","0.0003","6.4556","0.0001","90","","95.571","0.002","90","","405.368","0.014","20","0.1","20","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C2 H8 N10 O4 -","- C2 H8 N10 O4 -","- C4 H16 N20 O8 -","2","0.5","","Tidey, Jeremiah P.; Zhurov, Vladimir V.; Gianopoulos, Christopher G.; Zhurova, Elizabeth A.; Pinkerton, A. Alan","Experimental Charge-Density Study of the Intra- and Intermolecular Bonding in TKX-50.","The journal of physical chemistry. A","2017","121","46","8962","8972","10.1021/acs.jpca.7b09367","","","0.71073","MoKα","","0.007","0.007","","","","0.005","0.008","","","","","1.333","","","","has coordinates","203944","2020-10-21","18:00:00",""
"1548378","23.4747","0.0014","18.168","0.001","17.265","0.0018","90","","124.479","0.001","90","","6069.8","0.8","100","","100","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C60 H33 B Cl6 F24 N2 -","- C60 H33 B Cl6 F24 N2 -","- C240 H132 B4 Cl24 F96 N8 -","4","0.5","","Gurinov, Andrei A.; Denisov, Gleb S.; Borissova, Alexandra O.; Goloveshkin, Alexander S.; Greindl, Julian; Limbach, Hans-Heinrich; Shenderovich, Ilya G.","NMR Study of Solvation Effect on the Geometry of Proton-Bound Homodimers of Increasing Size.","The journal of physical chemistry. A","2017","121","45","8697","8705","10.1021/acs.jpca.7b09285","","","0.71073","MoKα","","0.0957","0.0699","","","0.1883","0.2147","","","","","","1.033","","","","has coordinates,has disorder","203945","2020-10-21","18:00:00",""
"1548379","24.307","0.004","18.043","0.003","19.611","0.004","90","","133.202","0.003","90","","6270","2","100","","100","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C72 H47 B F24 N2 -","- C72 H46.5 B F24 N2 -","- C288 H186 B4 F96 N8 -","4","0.5","","Gurinov, Andrei A.; Denisov, Gleb S.; Borissova, Alexandra O.; Goloveshkin, Alexander S.; Greindl, Julian; Limbach, Hans-Heinrich; Shenderovich, Ilya G.","NMR Study of Solvation Effect on the Geometry of Proton-Bound Homodimers of Increasing Size.","The journal of physical chemistry. A","2017","121","45","8697","8705","10.1021/acs.jpca.7b09285","","","0.71073","MoKα","","0.098","0.0584","","","0.1442","0.1708","","","","","","1.023","","","","has coordinates,has disorder","203946","2020-10-21","18:00:00",""
"1548425","18.1623","0.0007","9.7531","0.0004","24.6826","0.0009","90","","109.337","0.002","90","","4125.6","0.3","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C4.53 H3.64 Cl0.18 Co0.09 N0.53 -","- C4.53333 H3.55556 Cl0.177867 Co0.0888889 N0.533333 -","- C204 H160 Cl8.004 Co4 N24 -","45","11.25","","Ganguly, Sumit; Conradie, Jeanet; Bendix, Jesper; Gagnon, Kevin J.; McCormick, Laura J.; Ghosh, Abhik","Electronic Structure of Cobalt-Corrole-Pyridine Complexes: Noninnocent Five-Coordinate Co(II) Corrole-Radical States.","The journal of physical chemistry. A","2017","121","50","9589","9598","10.1021/acs.jpca.7b09440","","","0.7749","synchrotron","","0.09","0.0635","","","0.1593","0.1752","","","","","","1.021","","","","has coordinates","204872","2020-10-21","18:00:00",""
"1548426","15.5987","0.0006","20.4468","0.0008","17.467","0.0007","90","","96.297","0.003","90","","5537.4","0.4","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C52 H33 Br8 Cl6 Co N6 -","- C52 H33 Br8 Cl6 Co N6 -","- C208 H132 Br32 Cl24 Co4 N24 -","4","1","","Ganguly, Sumit; Conradie, Jeanet; Bendix, Jesper; Gagnon, Kevin J.; McCormick, Laura J.; Ghosh, Abhik","Electronic Structure of Cobalt-Corrole-Pyridine Complexes: Noninnocent Five-Coordinate Co(II) Corrole-Radical States.","The journal of physical chemistry. A","2017","121","50","9589","9598","10.1021/acs.jpca.7b09440","","","0.7749","synchrotron","","0.0761","0.0483","","","0.1076","0.1202","","","","","","1.014","","","","has coordinates,has disorder","204872","2020-10-21","18:00:00",""