# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-01T14:56:56+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 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
"1506807","13.147","0.001","8.9501","0.0009","12.378","0.001","90","","108.09","0.002","90","","1384.5","0.2","173","2","173","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","01392","Lithium perchlorate monoglyme (1:2)","","- C8 H20 Cl Li O8 -","- C8 H20 Cl Li O8 -","- C32 H80 Cl4 Li4 O32 -","4","0.5","","Henderson, Wesley A.; Brooks, Neil R.; Brennessel, William W.; Young, Victor G.","LiClO4Electrolyte Solvate Structures","The Journal of Physical Chemistry A","2004","108","1","225","","10.1021/jp035836d","","","0.71073","MoKα","","0.0332","0.0301","","","0.0831","0.0854","","","","","","0.993","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506808","31.229","0.004","12.075","0.002","15.127","0.002","90","","90","","90","","5704.2","1.4","173","2","173","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","01358","Lithium perchlorate diglyme (1:2)","","- C12 H28 Cl Li O10 -","- C12 H28 Cl Li O10 -","- C144 H336 Cl12 Li12 O120 -","12","1.5","","Henderson, Wesley A.; Brooks, Neil R.; Brennessel, William W.; Young, Victor G.","LiClO4Electrolyte Solvate Structures","The Journal of Physical Chemistry A","2004","108","1","225","","10.1021/jp035836d","","","0.71073","MoKα","","0.0621","0.04","","","0.0973","0.1133","","","","","","1.023","","","","has coordinates,has disorder","211332","2020-10-21","18:00:00",""
"1506814","9.4889","0.0009","8.3221","0.0006","7.718","0.0005","90","","90","","90","","609.47","0.08","233","2","233","2","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C3 H5 Cl2 N O -","- C3 H5 Cl2 N O -","- C12 H20 Cl8 N4 O4 -","4","0.5","","Hinchley, Sarah L.; Robertson, Heather E.; McLachlan, Lorna J.; Morrison, Carole A.; Rankin, David W. H.; Simpson, Stephen J.; Thomas, Emrys W.","Conformational Analysis with Both Experimental and Computational Data for Both Gaseous and Crystalline Phases: Unexpected Interactions inN-Methyldichloroacetamide","The Journal of Physical Chemistry A","2004","108","1","185","","10.1021/jp036478h","","","0.71073","MoKα","","0.0437","0.0328","","0.0881","0.082","","","","1.07","1.106","1.106","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506827","8.8436","0.0018","5.3476","0.0011","18.839","0.004","90","","99.62","0.03","90","","878.4","0.3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C9 H10 N O3 -","- C9 H10 N O3 -","- C36 H40 N4 O12 -","4","1","","Jian, Fang F.; Zhao, Pu S.; Yu, Qing; Wang, Qing X.; Jiao, Kui","Density Functional Calculations, Synthesis, and Characterization on Two Novel Quadruple Hydrogen-Bonded Supramolecular Complexes","The Journal of Physical Chemistry A","2004","108","24","5258","","10.1021/jp037926o","","","0.71073","MoKα","","0.0801","0.0511","","","0.1456","0.1584","","","","","","1.059","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506833","5.4385","0.001","6.3885","0.001","8.6809","0.001","98.381","0.005","107.406","0.005","105.573","0.005","268.72","0.07","100","1","100","1","","","","","","","","4","P -1","-P 1","2","2,3,5,6-pyrazinetetracarboxylic acid dihydrate","2,3,5,6-pyrazinetetracarboxylic acid dihydrate","","- C8 H8 N2 O10 -","- C8 H7.956 N2 O10 -","- C8 H7.956 N2 O10 -","1","0.5","","Vishweshwar, Peddy; Jagadeesh Babu, N.; Nangia, Ashwini; Mason, Sax A.; Puschmann, Horst; Mondal, Raju; Howard, Judith A. K.","Variable Temperature Neutron Diffraction Analysis of a Very Short O−H···O Hydrogen Bond in 2,3,5,6-Pyrazinetetracarboxylic Acid Dihydrate: Synthon-Assisted Short Oacid−H···OwaterHydrogen Bonds in a Multicenter Array","The Journal of Physical Chemistry A","2004","108","43","9406","","10.1021/jp0476848","","neutron","0.8397","neutron","","0.0271","0.0233","","","0.0447","0.046","","","","","","1.168","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506834","5.4606","0.001","6.4133","0.001","8.7164","0.001","98.962","0.005","107.408","0.005","105.348","0.005","271.57","0.07","200","1","200","1","","","","","","","","4","P -1","-P 1","2","2,3,5,6-pyrazinetetracarboxylic acid dihydrate","2,3,5,6-pyrazinetetracarboxylic acid dihydrate","","- C8 H8 N2 O10 -","- C8 H7.952 N2 O9.992 -","- C8 H7.952 N2 O9.992 -","1","0.5","","Vishweshwar, Peddy; Jagadeesh Babu, N.; Nangia, Ashwini; Mason, Sax A.; Puschmann, Horst; Mondal, Raju; Howard, Judith A. K.","Variable Temperature Neutron Diffraction Analysis of a Very Short O−H···O Hydrogen Bond in 2,3,5,6-Pyrazinetetracarboxylic Acid Dihydrate: Synthon-Assisted Short Oacid−H···OwaterHydrogen Bonds in a Multicenter Array","The Journal of Physical Chemistry A","2004","108","43","9406","","10.1021/jp0476848","","neutron","0.8397","neutron","","0.0237","0.0206","","","0.0464","0.0481","","","","","","1.128","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506835","5.4361","0.001","6.3699","0.001","8.6672","0.001","97.911","0.005","107.546","0.005","105.718","0.005","267.48","0.07","20","1","20","1","","","","","","","","4","P -1","-P 1","2","2,3,5,6-pyrazinetetracarboxylic acid dihydrate","2,3,5,6-pyrazinetetracarboxylic acid dihydrate","","- C8 H8 N2 O10 -","- C8 H7.92 N2 O9.998 -","- C8 H7.92 N2 O9.998 -","1","0.5","","Vishweshwar, Peddy; Jagadeesh Babu, N.; Nangia, Ashwini; Mason, Sax A.; Puschmann, Horst; Mondal, Raju; Howard, Judith A. K.","Variable Temperature Neutron Diffraction Analysis of a Very Short O−H···O Hydrogen Bond in 2,3,5,6-Pyrazinetetracarboxylic Acid Dihydrate: Synthon-Assisted Short Oacid−H···OwaterHydrogen Bonds in a Multicenter Array","The Journal of Physical Chemistry A","2004","108","43","9406","","10.1021/jp0476848","","neutron","0.8397","neutron","","0.0213","0.0198","","","0.0434","0.0439","","","","","","1.222","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506836","5.495","0.001","6.441","0.001","8.767","0.001","99.393","0.006","107.565","0.007","105.174","0.007","275.44","0.08","293","1","293","1","","","","","","","","4","P -1","-P 1","2","2,3,5,6-pyrazinetetracarboxylic acid dihydrate","2,3,5,6-pyrazinetetracarboxylic acid dihydrate","","- C8 H8 N2 O10 -","- C8 H7.974 N2 O10 -","- C8 H7.974 N2 O10 -","1","0.5","","Vishweshwar, Peddy; Jagadeesh Babu, N.; Nangia, Ashwini; Mason, Sax A.; Puschmann, Horst; Mondal, Raju; Howard, Judith A. K.","Variable Temperature Neutron Diffraction Analysis of a Very Short O−H···O Hydrogen Bond in 2,3,5,6-Pyrazinetetracarboxylic Acid Dihydrate: Synthon-Assisted Short Oacid−H···OwaterHydrogen Bonds in a Multicenter Array","The Journal of Physical Chemistry A","2004","108","43","9406","","10.1021/jp0476848","","neutron","0.8397","neutron","","0.0253","0.0219","","","0.0453","0.0468","","","","","","1.123","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506837","5.347","0.0002","13.0286","0.0004","11.7443","0.0004","90","","99.036","0.001","90","","808","0.05","123","2","123","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","2,3-Pyrazine dicarboxylic acid dihydrate","2,3-Pyrazine dicarboxylic acid dihydrate","","- C6 H8 N2 O6 -","- C6 H8 N2 O6 -","- C24 H32 N8 O24 -","4","0.5","","Vishweshwar, Peddy; Jagadeesh Babu, N.; Nangia, Ashwini; Mason, Sax A.; Puschmann, Horst; Mondal, Raju; Howard, Judith A. K.","Variable Temperature Neutron Diffraction Analysis of a Very Short O−H···O Hydrogen Bond in 2,3,5,6-Pyrazinetetracarboxylic Acid Dihydrate: Synthon-Assisted Short Oacid−H···OwaterHydrogen Bonds in a Multicenter Array","The Journal of Physical Chemistry A","2004","108","43","9406","","10.1021/jp0476848","","","0.71073","MoKα","","0.032","0.0295","","","0.0838","0.0871","","","","","","1.049","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1506838","5.283","0.0003","6.6497","0.0003","13.8423","0.0007","93.064","0.002","90.513","0.002","103.009","0.002","473.02","0.04","120","2","120","2","","","","","","","","4","P -1","-P 1","2","2,3,5-Pyrazine tricarboxylic acid dihydrate","2,3,5-Pyrazine tricarboxylic acid dihydrate","","- C7 H8 N2 O8 -","- C7 H8 N2 O8 -","- C14 H16 N4 O16 -","2","1","","Vishweshwar, Peddy; Jagadeesh Babu, N.; Nangia, Ashwini; Mason, Sax A.; Puschmann, Horst; Mondal, Raju; Howard, Judith A. K.","Variable Temperature Neutron Diffraction Analysis of a Very Short O−H···O Hydrogen Bond in 2,3,5,6-Pyrazinetetracarboxylic Acid Dihydrate: Synthon-Assisted Short Oacid−H···OwaterHydrogen Bonds in a Multicenter Array","The Journal of Physical Chemistry A","2004","108","43","9406","","10.1021/jp0476848","","","0.71073","MoKα","","0.0381","0.0331","","","0.0937","0.0981","","","","","","1.043","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1507225","28.0503","0.001","8.5232","0.0003","22.6161","0.0008","90","","124.742","0.001","90","","4443.1","0.3","100","2","100","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","9-ethynylfluoren-9-ol","","- C15 H10 O -","- C30 H20 O2 -","- C240 H160 O16 -","8","1","","Overgaard, Jacob; Waller, Mark P.; Platts, James A.; Hibbs, David E.","Influence of Crystal Effects on Molecular Charge Densities in a Study of 9-Ethynyl-9-fluorenol","The Journal of Physical Chemistry A","2003","107","50","11201","","10.1021/jp036269x","","","0.7107","MoKα","","0.069","0.033","","","","0.024","","","","","","1.9","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507226","28.0503","0.001","8.5232","0.0003","22.6161","0.0008","90","","124.742","0.001","90","","4443.1","0.3","100","2","100","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","9-ethynylfluoren-9-ol","","- C15 H10 O -","- C30 H20 O2 -","- C240 H160 O16 -","8","1","","Overgaard, Jacob; Waller, Mark P.; Platts, James A.; Hibbs, David E.","Influence of Crystal Effects on Molecular Charge Densities in a Study of 9-Ethynyl-9-fluorenol","The Journal of Physical Chemistry A","2003","107","50","11201","","10.1021/jp036269x","","","0.7107","MoKα","","0.07","0.034","","","","0.025","","","","","","2","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507227","28.0503","0.001","8.5232","0.0003","22.6161","0.0008","90","","124.742","0.001","90","","4443.1","0.3","100","2","100","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","9-ethynylfluoren-9-ol","","- C15 H10 O -","- C30 H20 O2 -","- C240 H160 O16 -","8","1","","Overgaard, Jacob; Waller, Mark P.; Platts, James A.; Hibbs, David E.","Influence of Crystal Effects on Molecular Charge Densities in a Study of 9-Ethynyl-9-fluorenol","The Journal of Physical Chemistry A","2003","107","50","11201","","10.1021/jp036269x","","","0.7107","MoKα","","0.07","0.034","","","","0.025","","","","","","2","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507228","28.0503","0.001","8.5232","0.0003","22.6161","0.0008","90","","124.742","0.001","90","","4443.1","0.3","100","2","100","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","9-ethynylfluoren-9-ol","","- C15 H10 O -","- C30 H20 O2 -","- C240 H160 O16 -","8","1","","Overgaard, Jacob; Waller, Mark P.; Platts, James A.; Hibbs, David E.","Influence of Crystal Effects on Molecular Charge Densities in a Study of 9-Ethynyl-9-fluorenol","The Journal of Physical Chemistry A","2003","107","50","11201","","10.1021/jp036269x","","","0.7107","MoKα","","0.07","0.034","","","","0.025","","","","","","1.98","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507419","25.124","0.002","14.94","0.0013","19.533","0.002","90","","93.72","0.002","90","","7316.3","1.1","110","2","110","2","","","","","","","","6","C 1 2/m 1","-C 2y","12","Sc3N@C78.Co(OEP).1.5benzene.0.3CHCl3","","","- C123.3 H53.3 Cl0.9 Co N5 Sc3 -","- C123.3 H53.3 Cl0.9 Co N5 Sc3 -","- C493.2 H213.2 Cl3.6 Co4 N20 Sc12 -","4","0.5","","Campanera, Josep M.; Bo, Carles; Olmstead, Marilyn M.; Balch, Alan L.; Poblet, Josep M.","Bonding within the Endohedral Fullerenes Sc3N@C78and Sc3N@C80as Determined by Density Functional Calculations and Reexamination of the Crystal Structure of {Sc3N@C78}·Co(OEP)}·1.5(C6H6)·0.3(CHCl3)","The Journal of Physical Chemistry A","2002","106","51","12356","","10.1021/jp021882m","","","0.7749","high-intensityx-raybeam","","0.1041","0.0977","","","0.2588","0.2647","","","","","","1.044","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1507420","11.68","0.001","20.5299","0.0018","8.0429","0.0015","90","","90","","90","","1928.6","0.4","143","2","143","2","","","","","","","","7","I b a m","-I 2 2c","72","","","","- C8 H14 F6 N2 O8 S2 Sr -","- C8 H14 F6 N2 O8 S2 Sr -","- C32 H56 F24 N8 O32 S8 Sr4 -","4","0.25","","Moreau, Gilles; Scopelliti, Rosario; Helm, Lothar; Purans, Juris; Merbach, André E.","Solution X-ray Absorption Fine Structure Study of the Eu2+and Sr2+Ions: Unexpected Solvent and Metal Ion Dependencies of the Solvation Numbers","The Journal of Physical Chemistry A","2002","106","41","9612","","10.1021/jp026061w","","","0.71073","MoKα","","0.0371","0.0346","","","0.0907","0.0934","","","","","","1.086","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507421","11.751","0.004","20.78","0.006","8.1345","0.0016","90","","90","","90","","1986.3","1","293","2","293","2","","","","","","","","7","I b a m","-I 2 2c","72","","","","- C8 H14 F6 N2 O8 S2 Sr -","- C8 H14 F6 N2 O8 S2 Sr -","- C32 H56 F24 N8 O32 S8 Sr4 -","4","0.25","","Moreau, Gilles; Scopelliti, Rosario; Helm, Lothar; Purans, Juris; Merbach, André E.","Solution X-ray Absorption Fine Structure Study of the Eu2+and Sr2+Ions: Unexpected Solvent and Metal Ion Dependencies of the Solvation Numbers","The Journal of Physical Chemistry A","2002","106","41","9612","","10.1021/jp026061w","","","0.7107","MoKα","","0.0553","0.052","","","0.1383","0.1445","","","","","","1.155","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507422","8.4221","0.0013","11.5766","0.0016","18.42","0.003","90","","93.263","0.012","90","","1793","0.5","143","2","143","2","","","","","","","","6","I 1 2/a 1","-I 2ya","15","","","","- C6 H12 F6 O8 S4 Sr -","- C6 H12 F6 O8 S4 Sr -","- C24 H48 F24 O32 S16 Sr4 -","4","0.5","","Moreau, Gilles; Scopelliti, Rosario; Helm, Lothar; Purans, Juris; Merbach, André E.","Solution X-ray Absorption Fine Structure Study of the Eu2+and Sr2+Ions: Unexpected Solvent and Metal Ion Dependencies of the Solvation Numbers","The Journal of Physical Chemistry A","2002","106","41","9612","","10.1021/jp026061w","","","0.71073","MoKα","","0.1036","0.0919","","","0.2559","0.2626","","","","","","1.179","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511825","5.59928","0.0001","24.2233","0.0005","19.9883","0.0004","90","","91.9071","0.0008","90","","2709.57","0.09","100","","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C8 H3.3333 N6 O2.6667 -","- C8 H3.33333 N6 O2.66667 -","- C96 H40 N72 O32 -","12","3","","Sakai, Ken-ichi; Nagahara, Kenta; Yoshii, Yuuya; Hoshino, Norihisa; Akutagawa, Tomoyuki","Structural and Spectroscopic Study of 6,7-Dicyano-Substituted Lumazine with High Electron Affinity and Proton Acidity","The Journal of Physical Chemistry A","2013","117","17","3614","","10.1021/jp401528c","","","1.54187","CuKα","","","0.0397","","","","0.1121","","","","","","1.003","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511826","12.4315","0.0005","25.1447","0.0012","7.779","0.0003","90","","90","","90","","2431.61","0.18","100","","100","","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C26 H25 N9 O2 -","- C26 H25 N9 O2 -","- C104 H100 N36 O8 -","4","1","","Sakai, Ken-ichi; Nagahara, Kenta; Yoshii, Yuuya; Hoshino, Norihisa; Akutagawa, Tomoyuki","Structural and Spectroscopic Study of 6,7-Dicyano-Substituted Lumazine with High Electron Affinity and Proton Acidity","The Journal of Physical Chemistry A","2013","117","17","3614","","10.1021/jp401528c","","","1.54187","CuKα","","","0.0476","","","","0.081","","","","","","0.869","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511827","7.098","0.00017","8.88601","0.00016","17.7107","0.0004","91.29","0.001","94.207","0.0012","93.309","0.0011","1111.8","0.04","100","","100","","","","","","","","","4","P -1","-P 1","2","","","","- C23 H26 N9 O2 -","- C23 H26 N9 O2 -","- C46 H52 N18 O4 -","2","1","","Sakai, Ken-ichi; Nagahara, Kenta; Yoshii, Yuuya; Hoshino, Norihisa; Akutagawa, Tomoyuki","Structural and Spectroscopic Study of 6,7-Dicyano-Substituted Lumazine with High Electron Affinity and Proton Acidity","The Journal of Physical Chemistry A","2013","117","17","3614","","10.1021/jp401528c","","","1.54187","CuKα","","","0.063","","","","0.2047","","","","","","1.029","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511828","12.4709","0.0003","6.73238","0.00012","15.9897","0.0003","90","","113.534","0.0007","90","","1230.81","0.04","113","","113","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C11 H4 N6 O2 S2 -","- C11 H4 N6 O2 S2 -","- C44 H16 N24 O8 S8 -","4","1","","Sakai, Ken-ichi; Nagahara, Kenta; Yoshii, Yuuya; Hoshino, Norihisa; Akutagawa, Tomoyuki","Structural and Spectroscopic Study of 6,7-Dicyano-Substituted Lumazine with High Electron Affinity and Proton Acidity","The Journal of Physical Chemistry A","2013","117","17","3614","","10.1021/jp401528c","","","1.54187","CuKα","","","0.0361","","","","0.0954","","","","","","1.071","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511829","19.5748","0.0004","12.6306","0.0003","10.3215","0.0003","90","","95.1121","0.0012","90","","2541.75","0.11","100","","100","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","","","- C24 H37 N7 O2 -","- C24 H37 N7 O2 -","- C96 H148 N28 O8 -","4","0.5","","Sakai, Ken-ichi; Nagahara, Kenta; Yoshii, Yuuya; Hoshino, Norihisa; Akutagawa, Tomoyuki","Structural and Spectroscopic Study of 6,7-Dicyano-Substituted Lumazine with High Electron Affinity and Proton Acidity","The Journal of Physical Chemistry A","2013","117","17","3614","","10.1021/jp401528c","","","1.54187","CuKα","","","0.0762","","","","0.2391","","","","","","0.975","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512139","17.687","0.004","19.45","0.005","20.114","0.005","99.442","0.004","100.995","0.004","115.031","0.004","5917","3","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C84 H96 Cl16 Cu4 N24 O52 -","- C84 H96 Cl16 Cu4 N24 O52 -","- C168 H192 Cl32 Cu8 N48 O104 -","2","1","","Mitra, Monojit; Manna, Prankrishna; Das, Amrita; Seth, Saikat Kumar; Helliwell, Madeleine; Bauzá, Antonio; Choudhury, Somnath Ray; Frontera, Antonio; Mukhopadhyay, Subrata","On the Importance of Unprecedented Lone Pair‒Salt Bridge Interactions in Cu(II)‒Malonate‒2-Amino-5-Chloropyridine‒Perchlorate Ternary System","The Journal of Physical Chemistry A","2013","117","28","5802","","10.1021/jp4046066","","","0.71073","MoKα","","0.0984","0.0574","","","0.1189","0.1366","","","","","","1.017","","","","has coordinates,has disorder","176432","2020-10-21","18:00:00",""
"1562050","14.3083","0.0007","14.8135","0.0007","15.9556","0.0008","62.691","0.002","66.812","0.002","63.731","0.002","2616.3","0.2","240","2","240","2","","","","","","","","8","P -1","-P 1","2","","","","- C86 H114 B4 Co2 F8 Fe2 N36 O6 -","- C86 H114 B4 Co2 F8 Fe2 N36 O6 -","- C86 H114 B4 Co2 F8 Fe2 N36 O6 -","1","0.5","","Kamilya, Sujit; Ghosh, Subrata; Mehta, Sakshi; Mondal, Abhishake","Effect of Ligand Modulation on Metal-to-Metal Electron Transfer in a Series of [Fe2Co2] Molecular Square Complexes","The Journal of Physical Chemistry A","2021","","","","","10.1021/acs.jpca.1c02032","","","0.71073","MoKα","","0.1952","0.0734","","","0.1813","0.239","","","","","","1.004","","","","has coordinates","264491","2021-04-23","23:19:19",""
"1562051","13.2668","0.0004","13.3671","0.0004","16.934","0.0005","75.022","0.002","80.773","0.002","84.036","0.002","2857.34","0.15","120","2","120","2","","","","","","","","8","P -1","-P 1","2","","","","- C86 H98 B4 Co2 F8 Fe2 N36 O6 -","- C86 H98 B4 Co2 F8 Fe2 N36 O6 -","- C86 H98 B4 Co2 F8 Fe2 N36 O6 -","1","0.5","","Kamilya, Sujit; Ghosh, Subrata; Mehta, Sakshi; Mondal, Abhishake","Effect of Ligand Modulation on Metal-to-Metal Electron Transfer in a Series of [Fe2Co2] Molecular Square Complexes","The Journal of Physical Chemistry A","2021","","","","","10.1021/acs.jpca.1c02032","","","0.71073","MoKα","","0.2293","0.087","","","0.2044","0.2695","","","","","","0.944","","","","has coordinates","264492","2021-04-23","23:19:37",""
"1562052","13.476","0.0008","13.4982","0.0008","17.3464","0.0011","75.871","0.004","80.2","0.004","84.287","0.004","3009.7","0.3","280","2","280","2","","","","","","","","8","P -1","-P 1","2","","","","- C86 H98 B4 Co2 F8 Fe2 N36 O6 -","- C86 H98 B4 Co2 F8 Fe2 N36 O6 -","- C86 H98 B4 Co2 F8 Fe2 N36 O6 -","1","0.5","","Kamilya, Sujit; Ghosh, Subrata; Mehta, Sakshi; Mondal, Abhishake","Effect of Ligand Modulation on Metal-to-Metal Electron Transfer in a Series of [Fe2Co2] Molecular Square Complexes","The Journal of Physical Chemistry A","2021","","","","","10.1021/acs.jpca.1c02032","","","0.71073","MoKα","","0.2303","0.0765","","","0.1821","0.2447","","","","","","0.918","","","","has coordinates","264493","2021-04-23","23:19:51",""
"1562053","13.2612","0.0006","13.2975","0.0006","15.778","0.0007","88.404","0.003","70.475","0.002","82.323","0.003","2598.4","0.2","275","2","275","2","","","","","","","","8","P -1","-P 1","2","","","","- C78 H98 B4 Co2 F8 Fe2 N36 O6 -","- C78 H98 B4 Co2 F8 Fe2 N36 O6 -","- C78 H98 B4 Co2 F8 Fe2 N36 O6 -","1","0.5","","Kamilya, Sujit; Ghosh, Subrata; Mehta, Sakshi; Mondal, Abhishake","Effect of Ligand Modulation on Metal-to-Metal Electron Transfer in a Series of [Fe2Co2] Molecular Square Complexes","The Journal of Physical Chemistry A","2021","","","","","10.1021/acs.jpca.1c02032","","","0.71073","MoKα","","0.1094","0.0724","","","0.2092","0.2383","","","","","","1.037","","","","has coordinates","264494","2021-04-23","23:20:07",""
"1562054","13.1307","0.0006","13.1529","0.0006","15.5247","0.0007","88.755","0.003","70.514","0.003","82.435","0.003","2504.9","0.2","100","2","100","2","","","","","","","","8","P -1","-P 1","2","","","","- C78 H98 B4 Co2 F8 Fe2 N36 O6 -","- C78 H98 B4 Co2 F8 Fe2 N36 O6 -","- C78 H98 B4 Co2 F8 Fe2 N36 O6 -","1","0.5","","Kamilya, Sujit; Ghosh, Subrata; Mehta, Sakshi; Mondal, Abhishake","Effect of Ligand Modulation on Metal-to-Metal Electron Transfer in a Series of [Fe2Co2] Molecular Square Complexes","The Journal of Physical Chemistry A","2021","","","","","10.1021/acs.jpca.1c02032","","","0.71073","MoKα","","0.1357","0.0908","","","0.2418","0.2806","","","","","","1.035","","","","has coordinates","264495","2021-04-23","23:20:21",""
"1562055","14.1373","0.0004","14.8381","0.0004","15.844","0.0004","62.517","0.001","88.485","0.001","63.206","0.001","2561.82","0.13","120","2","120","2","","","","","","","","8","P -1","-P 1","2","","","","- C86 H114 B4 Co2 F8 Fe2 N36 O6 -","- C86 H114 B4 Co2 F8 Fe2 N36 O6 -","- C86 H114 B4 Co2 F8 Fe2 N36 O6 -","1","0.5","","Kamilya, Sujit; Ghosh, Subrata; Mehta, Sakshi; Mondal, Abhishake","Effect of Ligand Modulation on Metal-to-Metal Electron Transfer in a Series of [Fe2Co2] Molecular Square Complexes","The Journal of Physical Chemistry A","2021","","","","","10.1021/acs.jpca.1c02032","","","0.71073","MoKα","","0.1415","0.0636","","","0.1458","0.1831","","","","","","1.01","","","","has coordinates","264496","2021-04-23","23:20:39",""