# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-12-27T03:43:29+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 E, Crystallographic communications') AND volume = 75 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
"2311584","10.1879","0.0005","11.6149","0.0005","8.779","0.0004","90","","113.48","0.006","90","","952.82","0.09","173","2","173","2","","","","","","","","5","P 1 c 1","P -2yc","7","","2-Amino-4,4,7,7-tetramethyl-3a,5,6,7a-tetrahydrobenzothiazol-3-ium 4-methylbenzoate","","- C19 H26 N2 O2 S -","- C19 H26 N2 O2 S -","- C38 H52 N4 O4 S2 -","2","1","MW2140","Shaibah, Mohammed A. E.; Sagar, Belakavadi K.; Yathirajan, Hemmige S.; Cordes, David B.; Slawin, Alexandra M. Z.; Harrison, William T. A.","Hydrogen-bonded mol-ecular salts of reduced benzo-thia-zole derivatives with carboxyl-ates: a robust (8) supra-molecular motif (even when disordered).","Acta crystallographica. Section E, Crystallographic communications","2019","75","Pt 2","167","174","10.1107/S2056989018018224","","x-ray","0.71073","MoKα","","0.0497","0.0377","","","0.0848","0.0892","","","","","","1.027","","","","has coordinates,has disorder","246003","2020-10-21","18:00:00",""
"2311585","10.2506","0.0005","11.5855","0.0004","8.8269","0.0004","90","","113.807","0.006","90","","959.07","0.08","173","2","173","2","","","","","","","","6","P 1 c 1","P -2yc","7","","2-Amino-4,4,7,7-tetramethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium 4-bromobenzoate","","- C18 H23 Br N2 O2 S -","- C18 H23 Br N2 O2 S -","- C36 H46 Br2 N4 O4 S2 -","2","1","MW2140","Shaibah, Mohammed A. E.; Sagar, Belakavadi K.; Yathirajan, Hemmige S.; Cordes, David B.; Slawin, Alexandra M. Z.; Harrison, William T. A.","Hydrogen-bonded mol-ecular salts of reduced benzo-thia-zole derivatives with carboxyl-ates: a robust (8) supra-molecular motif (even when disordered).","Acta crystallographica. Section E, Crystallographic communications","2019","75","Pt 2","167","174","10.1107/S2056989018018224","","x-ray","0.71073","MoKα","","0.0432","0.0323","","","0.0793","0.0826","","","","","","1.061","","","","has coordinates","246003","2020-10-21","18:00:00",""
"2311586","17.3232","0.0006","5.84087","0.00017","21.0876","0.0008","90","","109.875","0.004","90","","2006.61","0.13","173","2","173","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","2-Amino-4,4,7,7-tetramethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium 3,5-dinitrobenzoate","","- C18 H22 N4 O6 S -","- C18 H22 N4 O6 S -","- C72 H88 N16 O24 S4 -","4","1","MW2140","Shaibah, Mohammed A. E.; Sagar, Belakavadi K.; Yathirajan, Hemmige S.; Cordes, David B.; Slawin, Alexandra M. Z.; Harrison, William T. A.","Hydrogen-bonded mol-ecular salts of reduced benzo-thia-zole derivatives with carboxyl-ates: a robust (8) supra-molecular motif (even when disordered).","Acta crystallographica. Section E, Crystallographic communications","2019","75","Pt 2","167","174","10.1107/S2056989018018224","","x-ray","0.71073","MoKα","","0.0565","0.042","","","0.1079","0.1155","","","","","","1.053","","","","has coordinates","246003","2020-10-21","18:00:00",""
"2311587","9.0259","0.0006","14.7314","0.0011","11.1993","0.0008","90","","101.943","0.006","90","","1456.87","0.18","173","2","173","2","","","","","","","","5","P 1 21 1","P 2yb","4","","Bis(2-amino-4,4,7,7-tetramethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium) fumarate","","- C26 H40 N4 O4 S2 -","- C26 H40 N4 O4 S2 -","- C52 H80 N8 O8 S4 -","2","1","MW2140","Shaibah, Mohammed A. E.; Sagar, Belakavadi K.; Yathirajan, Hemmige S.; Cordes, David B.; Slawin, Alexandra M. Z.; Harrison, William T. A.","Hydrogen-bonded mol-ecular salts of reduced benzo-thia-zole derivatives with carboxyl-ates: a robust (8) supra-molecular motif (even when disordered).","Acta crystallographica. Section E, Crystallographic communications","2019","75","Pt 2","167","174","10.1107/S2056989018018224","","x-ray","0.71073","MoKα","","0.1297","0.0624","","","0.1099","0.1275","","","","","","1.002","","","","has coordinates,has disorder","246003","2020-10-21","18:00:00",""
"2311588","8.9437","0.0003","14.7253","0.0004","11.2676","0.0004","90","","100.493","0.003","90","","1459.11","0.08","173","2","173","2","","","","","","","","5","P 1 21 1","P 2yb","4","","Bis(2-amino-4,4,7,7-tetramethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium) succinate‒2-amino-4,4,7,7-tetramethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium hydrogen succinate 4,4,7,7-tetramethyl-3a,5,6,7a-tetrahydrobenzothiazol-2-ylamine (1/1)","","- C26 H42 N4 O4 S2 -","- C26 H42 N4 O4 S2 -","- C52 H84 N8 O8 S4 -","2","1","MW2140","Shaibah, Mohammed A. E.; Sagar, Belakavadi K.; Yathirajan, Hemmige S.; Cordes, David B.; Slawin, Alexandra M. Z.; Harrison, William T. A.","Hydrogen-bonded mol-ecular salts of reduced benzo-thia-zole derivatives with carboxyl-ates: a robust (8) supra-molecular motif (even when disordered).","Acta crystallographica. Section E, Crystallographic communications","2019","75","Pt 2","167","174","10.1107/S2056989018018224","","x-ray","0.71073","MoKα","","0.0466","0.0391","","","0.0906","0.0939","","","","","","1.041","","","","has coordinates,has disorder","246003","2020-10-21","18:00:00",""
"2311589","12.4283","0.0004","4.84866","0.00009","20.6944","0.0005","90","","105.823","0.003","90","","1199.8","0.06","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","<i>trans</i>-Bis[2-(1<i>H</i>-benzotriazol-1-yl)acetato-κ<i>O</i>]bis(ethanolamine-κ^2^<i>N</i>,<i>O</i>)copper(II)","","- C20 H26 Cu N8 O6 -","- C20 H26 Cu N8 O6 -","- C40 H52 Cu2 N16 O12 -","2","0.5","WM5481","Alieva, Guloy K.; Ashurov, Jamshid M.; Kadirova, Shahnoza A.; Ibragimov, Bakhtiyar T.; Zakhidov, Kasim A.","Crystal structure of <i>trans</i>-bis-[2-(1<i>H</i>-benzotriazol-1-yl)acetato-κ<i>O</i>]bis-(ethano-lamine-κ<sup>2</sup><i>N</i>,<i>O</i>)copper(II).","Acta crystallographica. Section E, Crystallographic communications","2019","75","Pt 2","233","236","10.1107/S2056989019000744","","","1.54184","CuKα","","0.0382","0.0329","","","0.0904","0.0957","","","","","","1.064","","","","has coordinates","246004","2020-10-21","18:00:00",""
"2311590","13.9953","0.0008","10.0081","0.0006","13.733","0.0008","90","","116.43","0.0014","90","","1722.48","0.18","220","2","220","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Bis(6-carboxypicolinato)zinc(II) trihydrate","","- C14 H14 N2 O11 Zn -","- C14 H13.95 N2 O10.975 Zn -","- C56 H55.8 N8 O43.9 Zn4 -","4","1","WM5493","Kremer, Marius; Englert, Ulli","Zn and Ni complexes of pyridine-2,6-di-carboxyl-ates: crystal field stabilization matters!","Acta crystallographica. Section E, Crystallographic communications","2019","75","Pt 6","903","911","10.1107/S2056989019007461","","","0.71073","MoKα","","0.0596","0.0373","","","0.0926","0.105","","","","","","1.036","","","","has coordinates,has disorder","246005","2020-10-21","18:00:00",""
"2311591","13.6651","0.0015","10.0207","0.0011","13.7696","0.0015","90","","115.109","0.002","90","","1707.3","0.3","250","2","250","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Bis(6-carboxypicolinato)nickel(II) trihydrate","","- C14 H14 N2 Ni O11 -","- C14 H13.934 N2 Ni O10.967 -","- C56 H55.736 N8 Ni4 O43.868 -","4","1","WM5493","Kremer, Marius; Englert, Ulli","Zn and Ni complexes of pyridine-2,6-di-carboxyl-ates: crystal field stabilization matters!","Acta crystallographica. Section E, Crystallographic communications","2019","75","Pt 6","903","911","10.1107/S2056989019007461","","","0.71073","MoKα","","0.0621","0.0392","","","0.1163","0.1284","","","","","","1.027","","","","has coordinates,has disorder","246005","2020-10-21","18:00:00",""
"2311592","10.0293","0.0005","10.0293","0.0005","16.8924","0.0009","90","","90","","90","","1699.15","0.15","100","2","100","2","","","","","","","","6","P -4 21 c","P -4 2n","114","","Poly[(4-chloropyridine-2,6-dicarboxylato)zinc(II)]","","- C7 H2 Cl N O4 Zn -","- C7 H2 Cl N O4 Zn -","- C56 H16 Cl8 N8 O32 Zn8 -","8","1","WM5493","Kremer, Marius; Englert, Ulli","Zn and Ni complexes of pyridine-2,6-di-carboxyl-ates: crystal field stabilization matters!","Acta crystallographica. Section E, Crystallographic communications","2019","75","Pt 6","903","911","10.1107/S2056989019007461","","","0.71073","MoKα","","0.0353","0.0264","","","0.0617","0.064","","","","","","1.068","","","","has coordinates","246005","2020-10-21","18:00:00",""
"2311593","10.05","0.001","10.05","0.001","16.506","0.0016","90","","90","","90","","1667.1","0.3","100","2","100","2","","","","","","","","5","P -4 21 c","P -4 2n","114","","Poly[[(4-hydroxypyridine-2,6-dicarboxylato)zinc(II)] monohydrate]","","- C14 H10 N2 O12 Zn2 -","- C14 H10 N2 O12 Zn2 -","- C56 H40 N8 O48 Zn8 -","4","0.5","WM5493","Kremer, Marius; Englert, Ulli","Zn and Ni complexes of pyridine-2,6-di-carboxyl-ates: crystal field stabilization matters!","Acta crystallographica. Section E, Crystallographic communications","2019","75","Pt 6","903","911","10.1107/S2056989019007461","","","0.71073","MoKα","","0.0382","0.0334","","","0.0774","0.0787","","","","","","1.074","","","","has coordinates","246005","2020-10-21","18:00:00",""
"2311594","9.544","0.002","9.544","0.002","23.361","0.005","90","","90","","90","","2127.9","0.8","250","2","250","2","","","","","","","","6","I 41/a :2","-I 4ad","88","","Triaqua(4-chloropyridine-2,6-dicarboxylato)nickel(II)","","- C7 H8 Cl N Ni O7 -","- C7 H8 Cl N Ni O7 -","- C56 H64 Cl8 N8 Ni8 O56 -","8","0.5","WM5493","Kremer, Marius; Englert, Ulli","Zn and Ni complexes of pyridine-2,6-di-carboxyl-ates: crystal field stabilization matters!","Acta crystallographica. Section E, Crystallographic communications","2019","75","Pt 6","903","911","10.1107/S2056989019007461","","","0.71073","MoKα","","0.0577","0.0501","","","0.1245","0.1274","","","","","","1.143","","","","has coordinates,has disorder","246005","2020-10-21","18:00:00",""
"2311595","14.7249","0.0011","6.8538","0.0005","22.351","0.0016","90","","90.355","0.001","90","","2255.7","0.3","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Triaqua(4-hydroxypyridine-2,6-dicarboxylato)nickel(II) 1.7-hydrate","","- C7 H12.4 N Ni O9.7 -","- C7 H12.398 N Ni O9.699 -","- C56 H99.184 N8 Ni8 O77.592 -","8","1","WM5493","Kremer, Marius; Englert, Ulli","Zn and Ni complexes of pyridine-2,6-di-carboxyl-ates: crystal field stabilization matters!","Acta crystallographica. Section E, Crystallographic communications","2019","75","Pt 6","903","911","10.1107/S2056989019007461","","","0.71073","MoKα","","0.0447","0.0389","","","0.1036","0.1056","","","","","","1.165","","","","has coordinates,has disorder","246005","2020-10-21","18:00:00",""
"2311596","14.4477","0.0004","14.5325","0.0004","17.9076","0.0005","71.266","0.002","75.725","0.002","70.506","0.002","3315.42","0.17","170","2","170","2","","","","","","","","5","P -1","-P 1","2","","μ-Oxido-bis[(5,10,15,20-tetraphenylporphyrinato)iron(III)]","","- C88 H56 Fe2 N8 O -","- C87.99 H55.99 Fe2 N8 O -","- C175.98 H111.98 Fe4 N16 O2 -","2","1","WM5503","Peters, Morten K.; Näther, Christian; Herges, Rainer","Crystal structure of a polymorph of <i>μ</i>-oxido-bis-[(5,10,15,20-tetra-phenyl-porphyrinato)iron(III)].","Acta crystallographica. Section E, Crystallographic communications","2019","75","Pt 6","930","933","10.1107/S2056989019007576","","","0.71073","MoKα","","0.0879","0.0753","","","0.206","0.2137","","","","","","1.053","","","","has coordinates,has disorder","246006","2020-10-21","18:00:00",""
"2311597","15.982","0.003","15.982","0.003","29.74","0.005","90","","90","","120","","6579","2","293","2","293","2","","","","","","","","6","R -3 :H","-R 3","148","[Co(NH3)6][ReF6]","Tris[hexaamminecobalt(III)] tetraoxidorhenate(VII) tetrakis[hexafluoridorhenate(IV)] hexahydrate","","- Co3 F24 H54 N18 O10 Re5 -","- Co3 F24 H54 N18 O10 Re5 -","- Co18 F144 H324 N108 O60 Re30 -","6","0.333333","HB7830","Louis-Jean, James; Mariappan Balasekaran, Samundeeswari; Hagenbach, Adelheid; Poineau, Frederic","An unexpected rhenium(IV)-rhenium(VII) salt: [Co(NH<sub>3</sub>)<sub>6</sub>]<sub>3</sub>[Re<sup>VII</sup>O<sub>4</sub>][Re<sup>IV</sup>F<sub>6</sub>]<sub>4</sub>·6H<sub>2</sub>O.","Acta crystallographica. Section E, Crystallographic communications","2019","75","Pt 8","1158","1161","10.1107/S2056989019009757","","","0.71073","MoKα","","0.0417","0.0392","","","0.1122","0.1144","","","","","","1.084","","","","has coordinates","246007","2020-10-21","18:00:00",""
"2311598","7.5981","0.0006","37.411","0.003","6.1991","0.0005","90","","90","","90","","1762.1","0.2","90","","90","","","","","","","","","4","A e m 2","A 2 -2b","39","","4,4'-Bis(4-bromophenyl)-1,1',3,3'-tetrathiafulvalene","","- C18 H10 Br2 S4 -","- C18 H10 Br2 S4 -","- C72 H40 Br8 S16 -","4","0.5","EB2019","Rigin, Sergei; Fonari, Marina","Crystal structure of 4,4'-bis-(4-bromo-phen-yl)-1,1',3,3'-tetra-thia-fulvalene.","Acta crystallographica. Section E, Crystallographic communications","2019","75","Pt 8","1195","1198","10.1107/S2056989019009952","","","0.71073","MoKα","","0.0182","0.0171","","","0.0404","0.0407","","","","","","1.09","","","","has coordinates","246008","2020-10-21","18:00:00",""
"2311599","7.3371","0.0004","21.0051","0.0011","8.3069","0.0004","90","","102.711","0.001","90","","1248.86","0.11","100","","100","","","","","","","","see text","4","P 1 21/c 1","-P 2ybc","14","","2-(4-Nitrophenyl)-2-oxoethyl benzoate","","- C15 H11 N O5 -","- C15 H11 N O5 -","- C60 H44 N4 O20 -","4","1","SU5520","Sheshadri, S. N.; Chidan Kumar, C. S.; Naveen, S.; Veeraiah, M. K.; Raghava Reddy, Kakarla; Warad, Ismail","Crystal structure and Hirshfeld surface analysis of 2-(4-nitro-phen-yl)-2-oxoethyl benzoate.","Acta crystallographica. Section E, Crystallographic communications","2019","75","Pt 11","1719","1723","10.1107/S2056989019013975","","x-ray","0.71073","MoKα","","0.0497","0.0414","","","0.1121","0.1204","","","","","","1.055","","","","has coordinates","246009","2020-10-21","18:00:00",""
"2311600","4.6292","0.0004","10.6563","0.0009","13.3592","0.0011","99.136","0.001","93.426","0.001","100.556","0.001","636.95","0.09","297","","297","","","","","","","","see text","4","P -1","-P 1","2","","2-(4-Nitrophenyl)-2-oxoethyl picolinate","","- C14 H10 N2 O5 -","- C14 H10 N2 O5 -","- C28 H20 N4 O10 -","2","1","JJ2216","Sanjeeva Murthy, T. N.; Chidan Kumar, C. S.; Naveen, S.; Veeraiah, M. K.; Raghava Reddy, Kakarla; Warad, Ismail","Crystal structure and Hirshfeld surface analysis of 2-(4-nitro-phen-yl)-2-oxoethyl picolinate.","Acta crystallographica. Section E, Crystallographic communications","2019","75","Pt 11","1763","1767","10.1107/S2056989019014105","","x-ray","0.71073","MoKα","","0.0624","0.0457","","","0.1214","0.1355","","","","","","1.066","","","","has coordinates","246011","2020-10-21","18:00:00",""
"2311601","12.6646","0.0018","12.4099","0.0018","9.0902","0.0013","90","","99.947","0.002","90","","1407.2","0.3","294","","294","","","","","","","","see text","5","P 1 21/c 1","-P 2ybc","14","","2-(4-Nitrophenyl)-2-oxoethyl 2-chlorobenzoate","","- C15 H10 Cl N O5 -","- C15 H10 Cl N O5 -","- C60 H40 Cl4 N4 O20 -","4","1","SU5521","Sheshadri, S. N.; Chidan Kumar, C. S.; Naveen, S.; Veeraiah, M. K.; Raghava Reddy, Kakarla; Warad, Ismail","Crystal structure and Hirshfeld surface analysis of 2-(4-nitro-phen-yl)-2-oxoethyl 2-chloro-benzoate.","Acta crystallographica. Section E, Crystallographic communications","2019","75","Pt 11","1792","1796","10.1107/S2056989019014336","","x-ray","0.71073","MoKα","","0.1016","0.0544","","","0.1136","0.1405","","","","","","1.056","","","","has coordinates","246012","2020-10-21","18:00:00",""