# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-28T18:13:23+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 'Crystal Growth & Design') AND volume = 1 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
"4505843","6.499","0.003","12.666","0.004","7.348","0.003","90","","115.94","0.03","90","","543.9","0.4","293","2","293","2","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","fac-(diethylenetriamine)tricyanocobalt(III)","","- C7 H13 Co N6 -","- C7 H13 Co N6 -","- C14 H26 Co2 N12 -","2","0.5","","Chun, Hyungphil; Bernal, Ivan","Crystal Structures of Neutral Cobalt(III) Complexes: Common Hydrogen-Bonding Patterns Observed in Compounds of Different Molecular Structures","Crystal Growth & Design","2001","1","2","143","","10.1021/cg000003n","","","0.71073","MoKα","","0.0406","0.0257","","0.07","","0.0657","","","1.053","","","1.106","","","","has coordinates","179594","2020-10-21","18:00:00",""
"4505844","8.2641","0.001","13.261","0.003","10.393","0.002","90","","91.93","0.02","90","","1138.3","0.4","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","fac-(diethylenetriamine)tricyanocobalt(III) monohydrate","","- C7 H15 Co N6 O -","- C7 H15 Co N6 O -","- C28 H60 Co4 N24 O4 -","4","1","","Chun, Hyungphil; Bernal, Ivan","Crystal Structures of Neutral Cobalt(III) Complexes: Common Hydrogen-Bonding Patterns Observed in Compounds of Different Molecular Structures","Crystal Growth & Design","2001","1","2","143","","10.1021/cg000003n","","","0.71073","MoKα","","0.0415","0.0321","","0.0893","","0.0849","","","1.086","","","1.135","","","","has coordinates","179594","2020-10-21","18:00:00",""
"4505845","6.594","0.002","7.217","0.003","14.305","0.003","77.61","0.02","78.56","0.02","68.17","0.03","611.9","0.4","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","[N,N-(2-aminoethyl)-methyl-1,3-propanediamine]tricyanocobalt(III)","","- C9 H17 Co N6 -","- C9 H17 Co N6 -","- C18 H34 Co2 N12 -","2","1","","Chun, Hyungphil; Bernal, Ivan","Crystal Structures of Neutral Cobalt(III) Complexes: Common Hydrogen-Bonding Patterns Observed in Compounds of Different Molecular Structures","Crystal Growth & Design","2001","1","2","143","","10.1021/cg000003n","","","0.71073","MoKα","","0.1038","0.0694","","0.1827","","0.1671","","","0.993","","","1.097","","","","has coordinates","179594","2020-10-21","18:00:00",""
"4505846","9.057","0.004","17.702","0.007","6.699","0.003","90","","90","","90","","1074","0.8","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","mer-[N-(2-aminoethyl)-1,3-propanediamine]trichlorocobalt(III)","","- C5 H15 Cl3 Co N3 -","- C5 H15 Cl3 Co N3 -","- C20 H60 Cl12 Co4 N12 -","4","1","","Chun, Hyungphil; Bernal, Ivan","Crystal Structures of Neutral Cobalt(III) Complexes: Common Hydrogen-Bonding Patterns Observed in Compounds of Different Molecular Structures","Crystal Growth & Design","2001","1","2","143","","10.1021/cg000003n","","","0.71073","MoKα","","0.1232","0.069","","0.2305","","0.1916","","","1.068","","","1.15","","","","has coordinates","179594","2020-10-21","18:00:00",""
"4505847","9.1548","0.0011","12.731","0.002","13.7204","0.0011","90","","90","","90","","1599.1","0.3","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","mer-[N-(2-aminoethyl)-1,3-propanediamine]triacetatocobalt(III)","","- C11 H24 Co N3 O6 -","- C11 H24 Co N3 O6 -","- C44 H96 Co4 N12 O24 -","4","1","","Chun, Hyungphil; Bernal, Ivan","Crystal Structures of Neutral Cobalt(III) Complexes: Common Hydrogen-Bonding Patterns Observed in Compounds of Different Molecular Structures","Crystal Growth & Design","2001","1","2","143","","10.1021/cg000003n","","","0.71073","MoKα","","0.0475","0.0302","","0.0839","","0.0786","","","1.005","","","1.07","","","","has coordinates","179594","2020-10-21","18:00:00",""
"4505848","9.5719","0.0013","13.8582","0.0014","8.849","0.002","90","","90","","90","","1173.8","0.3","293","2","293","2","","","","","","","","5","P 21 n b","P -2bc 2a","33","","mer-cis-[N-(2-aminoethyl)-1,3-propanediamine]cyanodinitrocobalt(III)","","- C6 H15 Co N6 O4 -","- C6 H15 Co N6 O4 -","- C24 H60 Co4 N24 O16 -","4","1","","Chun, Hyungphil; Bernal, Ivan","Crystal Structures of Neutral Cobalt(III) Complexes: Common Hydrogen-Bonding Patterns Observed in Compounds of Different Molecular Structures","Crystal Growth & Design","2001","1","2","143","","10.1021/cg000003n","","","0.71073","MoKα","","0.0729","0.0407","","0.1233","","0.1132","","","1.051","","","1.223","","","","has coordinates","179594","2020-10-21","18:00:00",""
"4505849","8.0875","0.0011","11.677","0.003","12.218","0.002","90","","90","","90","","1153.8","0.4","293","2","293","2","","","","","","","","5","P b n 21","P 2c -2ab","33","","mer-cis-[N-(2-aminoethyl)-1,3-propanediamine]dinitromethylcobalt(III)","","- C6 H18 Co N5 O4 -","- C6 H18 Co N5 O4 -","- C24 H72 Co4 N20 O16 -","4","1","","Chun, Hyungphil; Bernal, Ivan","Crystal Structures of Neutral Cobalt(III) Complexes: Common Hydrogen-Bonding Patterns Observed in Compounds of Different Molecular Structures","Crystal Growth & Design","2001","1","2","143","","10.1021/cg000003n","","","0.71073","MoKα","","0.0434","0.022","","0.0556","","0.0522","","","1.079","","","1.218","","","","has coordinates","179594","2020-10-21","18:00:00",""
"4505850","10.4405","0.0011","10.3493","0.0008","12.3209","0.0012","90","","90","","90","","1331.3","0.2","248","2","248","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C14 H16 O3 S -","- C14 H16 O3 S -","- C56 H64 O12 S4 -","4","1","","Ahn, Shinbyoung; Kariuki, Benson M.; Harris, Kenneth D. M.","Polymorphs of a 1:1 Cocrystal with Tunnel and Layer Structures: p,p‘-Biphenol/Dimethyl Sulfoxide","Crystal Growth & Design","2001","1","2","107","","10.1021/cg000010b","","","0.71069","MoKα","","0.0446","0.0412","","0.096","0.0945","","","","1.113","1.115","1.115","","","","","has coordinates","201982","2020-10-21","18:00:00",""
"4505851","3.719","0.003","12.62","0.01","8.8","0.006","90","","97.63","0.02","90","","409.4","0.5","298","","298","","","","","","","","","6","P 1 21/m 1","-P 2yb","11","","","","- C6 H4 Cl2 Cu N2 S -","- C6 H4 Cl2 Cu N2 S -","- C12 H8 Cl4 Cu2 N4 S2 -","2","0.5","","Papaefstathiou, Giannis S.; Tsohos, Alexandros; Raptopoulou, Catherine P.; Terzis, Aris; Psycharis, Vassilis; Gatteschi, Dante; Perlepes, Spyros P.","Crystal Engineering: Stacking Interactions Control the Crystal Structures of Benzothiadiazole (btd) and Its Complexes with Copper(II) and Copper(I) Chlorides","Crystal Growth & Design","2001","1","3","191","","10.1021/cg010284e","","","0.71073","MoKα","","0.0531","0.051","","0.1326","0.128","","","","1.053","1.054","1.054","","","","","has coordinates","179594","2020-10-21","18:00:00",""
"4505852","3.84","0.002","12.229","0.005","15.724","0.006","90","","90","","90","","738.4","0.6","298","","298","","","","","","","","","6","I b m 2","I 2 -2b","46","","","","- C6 H4 Cl Cu N2 S -","- C6 H4 Cl Cu N2 S -","- C24 H16 Cl4 Cu4 N8 S4 -","4","0.5","","Papaefstathiou, Giannis S.; Tsohos, Alexandros; Raptopoulou, Catherine P.; Terzis, Aris; Psycharis, Vassilis; Gatteschi, Dante; Perlepes, Spyros P.","Crystal Engineering: Stacking Interactions Control the Crystal Structures of Benzothiadiazole (btd) and Its Complexes with Copper(II) and Copper(I) Chlorides","Crystal Growth & Design","2001","1","3","191","","10.1021/cg010284e","","","0.71073","MoKα","","0.0271","0.0238","","0.0663","0.0638","","","","1.088","1.101","1.101","","","","","has coordinates","179594","2020-10-21","18:00:00",""
"4505853","27.128","0.003","4.793","0.001","22.658","0.002","90","","114.76","0.01","90","","2675.3","0.7","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C30 H26 N4 O4 S -","- C30 H26 N4 O4 S -","- C120 H104 N16 O16 S4 -","4","0.5","","Pedireddi, V. R.","Design and Synthesis of Novel Aza-Aromatic Host−Guest Complexes: Crystal Structures of 1,7-Phenanthroline with Thiodipropionic and Thiodiglycolic Acids","Crystal Growth & Design","2001","1","5","383","","10.1021/cg015511r","","","0.71073","MoKα","","0.0589","0.0413","","0.1017","0.0887","","","","1.103","1.119","1.119","","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4505854","22.317","0.006","6.846","0.002","20.946","0.009","90","","108.82","0.05","90","","3029","2","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C16 H14 N2 O4 S -","- C16 H14 N2 O4 S -","- C128 H112 N16 O32 S8 -","8","1","","Pedireddi, V. R.","Design and Synthesis of Novel Aza-Aromatic Host−Guest Complexes: Crystal Structures of 1,7-Phenanthroline with Thiodipropionic and Thiodiglycolic Acids","Crystal Growth & Design","2001","1","5","383","","10.1021/cg015511r","","","0.71073","MoKα","","0.1426","0.0509","","0.2628","0.1046","","","","0.95","0.875","0.875","","","","","has coordinates","201982","2020-10-21","18:00:00",""
"4505855","26.915","0.003","7.9216","0.0006","14.263","0.0004","90","","105.618","0.001","90","","2928.7","0.4","298","1","298","1","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","2-mercapto-1-methyl-imidazole.tetrafluoro-1,4-diiodobenzene (1/1)","","- C10 H6 F4 I2 N2 S -","- C10 H6 F4 I2 N2 S -","- C80 H48 F32 I16 N16 S8 -","8","1","","Jay, Julie I.; Padgett, Clifford W.; Walsh, Rosa D. B.; Hanks, Timothy W.; Pennington, William T.","Noncovalent Interactions in 2-Mercapto-1-methylimidazole Complexes with Organic Iodides","Crystal Growth & Design","2001","1","6","501","","10.1021/cg015538a","","","0.71073","MoKα","","0.0563","0.0363","","","0.0833","0.0951","","","","","","1.052","","","","has coordinates","179594","2020-10-21","18:00:00",""
"4505856","20.1789","0.0012","10.7824","0.001","14.5072","0.0002","90","","118.767","0.001","90","","2766.9","0.3","298","1","298","1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","2-mercapto-1-methyl-imidazole.tetraiodoethylene (1/1)","","- C6 H6 I4 N2 S -","- C6 H6 I4 N2 S -","- C48 H48 I32 N16 S8 -","8","1","","Jay, Julie I.; Padgett, Clifford W.; Walsh, Rosa D. B.; Hanks, Timothy W.; Pennington, William T.","Noncovalent Interactions in 2-Mercapto-1-methylimidazole Complexes with Organic Iodides","Crystal Growth & Design","2001","1","6","501","","10.1021/cg015538a","","","0.71073","MoKα","","0.0553","0.0492","","","0.1245","0.1302","","","","","","1.087","","","","has coordinates","179594","2020-10-21","18:00:00",""
"4505857","7.4978","0.0007","8.1906","0.0012","11.6512","0.0012","83.245","0.004","84.695","0.003","86.135","0.003","706.35","0.14","298","1","298","1","","","","","","","","6","P -1","-P 1","2","","2-mercapto-1-methyl-imidazole.tetrafluoro-1,2-diiodobenzene (1/1)","","- C10 H6 F4 I2 N2 S -","- C10 H6 F4 I2 N2 S -","- C20 H12 F8 I4 N4 S2 -","2","1","","Jay, Julie I.; Padgett, Clifford W.; Walsh, Rosa D. B.; Hanks, Timothy W.; Pennington, William T.","Noncovalent Interactions in 2-Mercapto-1-methylimidazole Complexes with Organic Iodides","Crystal Growth & Design","2001","1","6","501","","10.1021/cg015538a","","","0.71073","MoKα","","0.0359","0.0332","","","0.082","0.0844","","","","","","1.113","","","","has coordinates","179594","2020-10-21","18:00:00",""
"4505858","9.9","0.004","9.926","0.001","16.705","0.003","83.825","0.012","86.673","0.023","71.387","0.019","1546.2","0.7","293","2","293","2","","","","","","","","5","P -1","-P 1","2","CuCl4 + 2DMANH","","","- C28 H38 Cl4 Cu N4 -","- C28 H38 Cl4 Cu N4 -","- C56 H76 Cl8 Cu2 N8 -","2","1","","Valdés-Martínez, Jesús; Del Rio-Ramirez, Marisa; Hernández-Ortega, Simón; Aakeröy, Christer B.; Helfrich, Brian","Demonstrating the Importance of Hydrogen Bonds through the Absence of Hydrogen Bonds","Crystal Growth & Design","2001","1","6","485","","10.1021/cg0155393","","","0.71073","MoKα","","0.1139","0.0546","","","0.1006","0.1208","","","","","","1.001","","","","has coordinates","179594","2020-10-21","18:00:00",""
"4505859","9.6535","0.0009","9.7211","0.0011","19.3952","0.0017","75.645","0.009","77.522","0.006","65.741","0.009","1594.1","0.3","293","2","293","2","","","","","","","","5","P -1","-P 1","2","CuBr4 + 2DMANH","","","- C28 H38 Br4 Cu N4 -","- C28 H38 Br4 Cu N4 -","- C56 H76 Br8 Cu2 N8 -","2","1","","Valdés-Martínez, Jesús; Del Rio-Ramirez, Marisa; Hernández-Ortega, Simón; Aakeröy, Christer B.; Helfrich, Brian","Demonstrating the Importance of Hydrogen Bonds through the Absence of Hydrogen Bonds","Crystal Growth & Design","2001","1","6","485","","10.1021/cg0155393","","","0.71073","MoKα","","0.1254","0.0534","","","0.0902","0.1109","","","","","","0.99","","","","has coordinates","179594","2020-10-21","18:00:00",""
"4505860","15.237","0.003","11.774","0.002","17.443","0.004","90","","94.113","0.004","90","","3121.2","1.1","203","2","203","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","ZnCl4 + 2DMANH","","","- C28 H38 Cl4 N4 Zn -","- C28 H38 Cl4 N4 Zn -","- C112 H152 Cl16 N16 Zn4 -","4","0.5","","Valdés-Martínez, Jesús; Del Rio-Ramirez, Marisa; Hernández-Ortega, Simón; Aakeröy, Christer B.; Helfrich, Brian","Demonstrating the Importance of Hydrogen Bonds through the Absence of Hydrogen Bonds","Crystal Growth & Design","2001","1","6","485","","10.1021/cg0155393","","","0.71073","MoKα","","0.0518","0.0397","","","0.1064","0.1126","","","","","","1.085","","","","has coordinates","179594","2020-10-21","18:00:00",""
"4505861","14.816","0.003","12.46","0.002","18.734","0.003","90","","93.95","0.03","90","","3450.2","1.1","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","Cu2Cl6 + 2PSPG","","","- C14 H19 Cl3 Cu N2 -","- C14 H19 Cl3 Cu N2 -","- C112 H152 Cl24 Cu8 N16 -","8","1","","Valdés-Martínez, Jesús; Del Rio-Ramirez, Marisa; Hernández-Ortega, Simón; Aakeröy, Christer B.; Helfrich, Brian","Demonstrating the Importance of Hydrogen Bonds through the Absence of Hydrogen Bonds","Crystal Growth & Design","2001","1","6","485","","10.1021/cg0155393","","","0.71073","MoKα","","0.12","0.0594","","","0.1343","0.1633","","","","","","1.014","","","","has coordinates","179594","2020-10-21","18:00:00",""