# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-24T19:38:17+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 'Crystal Growth & Design') AND volume = 17 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
"4514126","5.939","0.0012","6.2687","0.0013","11.247","0.002","103.95","0.03","91.49","0.03","99.82","0.03","399.43","0.15","25","","12","","","","","","","","","4","P -1","-P 1","2","Sodium hydrogen maleate","","","- C4 H9 Na O7 -","- C4 H9 Na O7 -","- C8 H18 Na2 O14 -","2","1","","Malaspina, Lorraine A.; Edwards, Alison J.; Woińska, Magdalena; Jayatilaka, Dylan; Turner, Michael J.; Price, Jason R.; Herbst-Irmer, Regine; Sugimoto, Kunihisa; Nishibori, Eiji; Grabowsky, Simon","Predicting the Position of the Hydrogen Atom in the Short Intramolecular Hydrogen Bond of the Hydrogen Maleate Anion from Geometric Correlations","Crystal Growth & Design","2017","17","7","3812","","10.1021/acs.cgd.7b00390","","neutron","0.85","neutron","","0.0552","0.0355","","0.0536","0.0304","0.0287","","","","","","0.9998","","","","has coordinates","199568","2020-10-21","18:00:00",""
"4514127","5.3526","0.0011","10.014","0.002","22.411","0.004","90","","90","","90","","1201.3","0.4","25","","12","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","8-hydroxyquinolinium hydrogen maleate","","","- C13 H11 N O5 -","- C13 H11 N O5 -","- C52 H44 N4 O20 -","4","1","","Malaspina, Lorraine A.; Edwards, Alison J.; Woińska, Magdalena; Jayatilaka, Dylan; Turner, Michael J.; Price, Jason R.; Herbst-Irmer, Regine; Sugimoto, Kunihisa; Nishibori, Eiji; Grabowsky, Simon","Predicting the Position of the Hydrogen Atom in the Short Intramolecular Hydrogen Bond of the Hydrogen Maleate Anion from Geometric Correlations","Crystal Growth & Design","2017","17","7","3812","","10.1021/acs.cgd.7b00390","","neutron","0.85","neutron","","0.0449","0.0425","","0.053","0.0527","0.052","","","","","","0.9999","","","","has coordinates","199568","2020-10-21","18:00:00",""
"4514128","4.5071","0.0009","7.7017","0.0015","15.921","0.003","90","","90","","90","","552.66","0.19","25","","12","","","","","","","","","4","P b c m","-P 2c 2b","57","Potassium hydrogen maleate","","","- C4 H3 K O4 -","- C4 H3 K O4 -","- C16 H12 K4 O16 -","4","0.5","","Malaspina, Lorraine A.; Edwards, Alison J.; Woińska, Magdalena; Jayatilaka, Dylan; Turner, Michael J.; Price, Jason R.; Herbst-Irmer, Regine; Sugimoto, Kunihisa; Nishibori, Eiji; Grabowsky, Simon","Predicting the Position of the Hydrogen Atom in the Short Intramolecular Hydrogen Bond of the Hydrogen Maleate Anion from Geometric Correlations","Crystal Growth & Design","2017","17","7","3812","","10.1021/acs.cgd.7b00390","","neutron","0.85","neutron","","0.0377","0.0264","","0.0644","0.047","0.0436","","","","","","1","","","","has coordinates","199568","2020-10-21","18:00:00",""
"4514129","6.4162","0.0013","19.016","0.004","11.412","0.002","90","","92.9","0.03","90","","1390.6","0.5","25","","12","","","","","","","","","4","P 1 21 1","P 2yb","4","Barium hydrogen maleate","","","- C16 H28 Ba2 O24 -","- C16 H28 Ba2 O24 -","- C32 H56 Ba4 O48 -","2","1","","Malaspina, Lorraine A.; Edwards, Alison J.; Woińska, Magdalena; Jayatilaka, Dylan; Turner, Michael J.; Price, Jason R.; Herbst-Irmer, Regine; Sugimoto, Kunihisa; Nishibori, Eiji; Grabowsky, Simon","Predicting the Position of the Hydrogen Atom in the Short Intramolecular Hydrogen Bond of the Hydrogen Maleate Anion from Geometric Correlations","Crystal Growth & Design","2017","17","7","3812","","10.1021/acs.cgd.7b00390","","neutron","0.85","neutron","","0.0429","0.0359","","0.027","0.0229","0.0223","","","","","","0.9996","","","","has coordinates","199568","2020-10-21","18:00:00",""
"4514130","10.192","0.002","11.756","0.002","6.6189","0.0013","90","","103.66","0.03","90","","770.6","0.3","25","","12","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Magnesium hydrogen maleate","","","- C8 H18 Mg O14 -","- C8 H18 Mg O14 -","- C16 H36 Mg2 O28 -","2","0.5","","Malaspina, Lorraine A.; Edwards, Alison J.; Woińska, Magdalena; Jayatilaka, Dylan; Turner, Michael J.; Price, Jason R.; Herbst-Irmer, Regine; Sugimoto, Kunihisa; Nishibori, Eiji; Grabowsky, Simon","Predicting the Position of the Hydrogen Atom in the Short Intramolecular Hydrogen Bond of the Hydrogen Maleate Anion from Geometric Correlations","Crystal Growth & Design","2017","17","7","3812","","10.1021/acs.cgd.7b00390","","neutron","0.85","neutron","","0.063","0.0404","","0.0565","0.0458","0.0434","","","","","","0.9999","","","","has coordinates","199568","2020-10-21","18:00:00",""
"4514131","11.724","0.002","19.637","0.004","6.3269","0.0013","90","","90","","90","","1456.6","0.5","25","","12","","","","","","","","","4","P n m a","-P 2ac 2n","62","Calcium hydrogen maleate","","","- C8 H16 Ca O13 -","- C8 H16 Ca O13 -","- C32 H64 Ca4 O52 -","4","0.5","","Malaspina, Lorraine A.; Edwards, Alison J.; Woińska, Magdalena; Jayatilaka, Dylan; Turner, Michael J.; Price, Jason R.; Herbst-Irmer, Regine; Sugimoto, Kunihisa; Nishibori, Eiji; Grabowsky, Simon","Predicting the Position of the Hydrogen Atom in the Short Intramolecular Hydrogen Bond of the Hydrogen Maleate Anion from Geometric Correlations","Crystal Growth & Design","2017","17","7","3812","","10.1021/acs.cgd.7b00390","","neutron","0.85","neutron","","0.1","0.0689","","0.125","0.1028","0.0978","","","","","","0.9999","","","","has coordinates","199568","2020-10-21","18:00:00",""
"4514132","7.8515","0.0016","5.5447","0.0011","10.921","0.002","90","","96.39","0.03","90","","472.48","0.16","25","","12","","","","","","","","","4","P 1 21 1","P 2yb","4","4-aminopyridinium hydrogen maleate","","","- C9 H10 N2 O4 -","- C9 H10 N2 O4 -","- C18 H20 N4 O8 -","2","1","","Malaspina, Lorraine A.; Edwards, Alison J.; Woińska, Magdalena; Jayatilaka, Dylan; Turner, Michael J.; Price, Jason R.; Herbst-Irmer, Regine; Sugimoto, Kunihisa; Nishibori, Eiji; Grabowsky, Simon","Predicting the Position of the Hydrogen Atom in the Short Intramolecular Hydrogen Bond of the Hydrogen Maleate Anion from Geometric Correlations","Crystal Growth & Design","2017","17","7","3812","","10.1021/acs.cgd.7b00390","","neutron","0.85","neutron","","0.0336","0.0274","","0.0229","0.021","0.0209","","","","","","0.9991","","","","has coordinates","199568","2020-10-21","18:00:00",""
"4514133","5.8334","0.0012","5.9257","0.0012","18.803","0.004","90","","91.3","0.03","90","","649.8","0.2","25","","12","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Lithium hydrogen maleate","","","- C4 H7 Li O6 -","- C4 H7 Li O6 -","- C16 H28 Li4 O24 -","4","1","","Malaspina, Lorraine A.; Edwards, Alison J.; Woińska, Magdalena; Jayatilaka, Dylan; Turner, Michael J.; Price, Jason R.; Herbst-Irmer, Regine; Sugimoto, Kunihisa; Nishibori, Eiji; Grabowsky, Simon","Predicting the Position of the Hydrogen Atom in the Short Intramolecular Hydrogen Bond of the Hydrogen Maleate Anion from Geometric Correlations","Crystal Growth & Design","2017","17","7","3812","","10.1021/acs.cgd.7b00390","","neutron","0.85","neutron","","0.1251","0.0658","","0.1635","0.1125","0.0947","","","","","","0.9997","","","","has coordinates","199568","2020-10-21","18:00:00",""
"4514294","10.37402","0.00014","10.37402","0.00014","6.25935","0.00009","90","","90","","120","","583.383","0.014","293","2","293","2","","","","","","","","4","P 63 m c","P 6c -2c","186","","disodium tetracalcium pentacarbonate","","- C5 Ca4 Na2 O15 -","- C5 Ca3.9999 Na2.0001 O15 -","- C10 Ca7.9998 Na4.0002 O30 -","2","0.166667","","Rashchenko, Sergey V.; Bakakin, Vladimir V.; Shatskiy, Anton F.; Gavryushkin, Pavel N.; Seryotkin, Yurii V.; Litasov, Konstantin D.","Noncentrosymmetric Na2Ca4(CO3)5 Carbonate of “M13M23XY3Z” Structural Type and Affinity between Borate and Carbonate Structures for Design of New Optical Materials","Crystal Growth & Design","2017","17","11","6079","","10.1021/acs.cgd.7b01161","","","0.71073","MoKα","","0.0205","0.0199","","","0.0499","0.0505","","","","","","1.155","","","","has coordinates","203308","2020-10-21","18:00:00",""
"4518390","7.9866","0.0003","11.0761","0.0004","17.215","0.0006","90.6702","0.0017","99.6908","0.0017","99.059","0.0017","1481.25","0.09","110","","110","","","","","","","","","6","P -1","-P 1","2","","N2,N2-dimethyl-N4-(3-(2-(pentafluorophenyl)vinyl)phenyl) -N6-phenyl-1,3,5-triazine-2,4,6-triamine dimethyl sulfoxide solvate","","- C29 H31 F5 N6 O2 S2 -","- C29 H31 F5 N6 O2 S2 -","- C58 H62 F10 N12 O4 S4 -","2","1","","Laventure, Audrey; Maris, Thierry; Pellerin, Christian; Lebel, Olivier","Glass versus Crystal: A Balancing Act between Competing Intermolecular Interactions","Crystal Growth and Design","2017","17","","2365","2373","10.1021/acs.cgd.6b01567","","x-ray","1.34139","GaKα","","0.0675","0.0563","","","0.1449","0.1537","","","","","","1.027","","","","has coordinates,has disorder","260364","2021-01-02","04:37:44",""
"4518391","8.0372","0.0007","9.8143","0.0008","14.91","0.0012","87.061","0.005","76.319","0.005","84.542","0.005","1137.04","0.17","100","","100","","","","","","","","","4","P -1","-P 1","2","","N2-(3,5-dimethylphenyl)-N4-methyl-N6- (3-(2-(pentafluorophenyl)vinyl)phenyl)-1,3,5-triazine-2,4,6-triamine","","- C26 H21 F5 N6 -","- C26 H21 F5 N6 -","- C52 H42 F10 N12 -","2","1","","Laventure, Audrey; Maris, Thierry; Pellerin, Christian; Lebel, Olivier","Glass versus Crystal: A Balancing Act between Competing Intermolecular Interactions","Crystal Growth and Design","2017","17","","2365","2373","10.1021/acs.cgd.6b01567","","x-ray","1.34139","GaKα","","0.069","0.055","","","0.1487","0.1614","","","","","","1.061","","","","has coordinates","260365","2021-01-02","04:38:03",""
"4518392","3.8118","0.0004","10.0388","0.0009","12.9838","0.0012","90","","91.328","0.007","90","","496.7","0.08","150","","150","","","","","","","","Synthesized by the authors. See text","3","P 1 21/c 1","-P 2ybc","14","","(2,2'-bipyridine)-6,6'-dicarbonitrile","","- C12 H6 N4 -","- C12 H6 N4 -","- C24 H12 N8 -","2","0.5","","Peter, Aneeshma; Mohan, Midhun; Maris, Thierry; Wuest, James D.; Duong, Adam","Comparing Crystallizations in Three Dimensions and Two Dimensions: Behavior of Isomers of [2,2?-Bipyridine]dicarbonitrile and [1,10-Phenanthroline]dicarbonitrile","Crystal Growth and Design","2017","17","","5242","5248","10.1021/acs.cgd.7b00777","","","1.54178","CuKα","","0.0451","0.034","","","0.0757","0.0809","","","","","","0.989","","","","has coordinates,has Fobs","260374","2021-01-02","16:15:03",""
"4518393","3.7577","0.0002","5.8815","0.0004","10.9271","0.0007","94.985","0.004","94.575","0.004","94.803","0.004","238.82","0.03","150","","150","","","","","","","","","3","P -1","-P 1","2","","(2,2'-bipyridine)-5,5'-dicarbonitrile","","- C12 H6 N4 -","- C12 H6 N4 -","- C12 H6 N4 -","1","0.5","","Peter, Aneeshma; Mohan, Midhun; Maris, Thierry; Wuest, James D.; Duong, Adam","Comparing Crystallizations in Three Dimensions and Two Dimensions: Behavior of Isomers of [2,2?-Bipyridine]dicarbonitrile and [1,10-Phenanthroline]dicarbonitrile","Crystal Growth and Design","2017","17","","5242","5248","10.1021/acs.cgd.7b00777","","x-ray","1.34139","GaKα","","0.1165","0.0862","","","0.2565","0.2921","","","","","","1.13","","","","has coordinates,has Fobs","260375","2021-01-02","16:15:12",""
"4518394","10.3518","0.0015","15.7549","0.0019","13.4816","0.0018","90","","106.318","0.009","90","","2110.2","0.5","100","2","100","2","","","","","","","Synthesized by the authors. See text","3","P 1 21/n 1","-P 2yn","14","","1,10-phenanthroline-5,6-dicarbonitrile","","- C14 H6 N4 -","- C14 H6 N4 -","- C112 H48 N32 -","8","2","","Peter, Aneeshma; Mohan, Midhun; Maris, Thierry; Wuest, James D.; Duong, Adam","Comparing Crystallizations in Three Dimensions and Two Dimensions: Behavior of Isomers of [2,2?-Bipyridine]dicarbonitrile and [1,10-Phenanthroline]dicarbonitrile","Crystal Growth and Design","2017","17","","5242","5248","10.1021/acs.cgd.7b00777","","","1.54178","CuKα","","0.0323","0.0322","","","0.0771","0.0771","","","","","","1.093","","","","has coordinates","260376","2021-01-02","16:27:19",""
"4518395","6.9215","0.0002","14.7012","0.0003","10.7329","0.0002","90","","90","","90","","1092.12","0.04","150","","150","","","","","","","","Synthesized by the authors. See text","3","P n a 21","P 2c -2n","33","","1,10-phenanthroline-4,7-dicarbonitrile","","- C14 H6 N4 -","- C14 H6 N4 -","- C56 H24 N16 -","4","1","","Peter, Aneeshma; Mohan, Midhun; Maris, Thierry; Wuest, James D.; Duong, Adam","Comparing Crystallizations in Three Dimensions and Two Dimensions: Behavior of Isomers of [2,2?-Bipyridine]dicarbonitrile and [1,10-Phenanthroline]dicarbonitrile","Crystal Growth and Design","2017","17","","5242","5248","10.1021/acs.cgd.7b00777","","","1.54178","CuKα","","0.0384","0.0318","","","0.0802","0.0845","","","","","","1.092","","","","has coordinates","260377","2021-01-02","16:27:31",""