# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-20T14:23:09+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 'Journal of Molecular Structure') AND volume = 985 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
"1512984","7.375","0.003","8.391","0.003","9.373","0.003","93.882","0.006","107.122","0.005","103.957","0.006","531.9","0.3","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C22 H26 N4 O4 -","- C22 H26 N4 O4 -","- C22 H26 N4 O4 -","1","0.5","","Amal Cherian Kathalikkattil; Subin Damodaran; Kamal Kumar Bisht; Eringathodi Suresh","Hydrogen bonded binary molecular adducts derived from exobidentate N-donor ligand with dicarboxylic acids: Acid⋯imidazole hydrogen-bonding interactions in neutral and ionic heterosynthons","Journal of Molecular Structure","2011","985","2--3","361","370","10.1016/j.molstruc.2010.11.022","","","0.71073","MoKα","","0.1193","0.0805","","","0.1852","0.2017","","","","","","1.146","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512985","16.026","0.004","7.019","0.002","16.492","0.005","90","","96.453","0.005","90","","1843.4","0.9","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C19 H21 N2 O7 -","- C19 H21 N2 O7 -","- C76 H84 N8 O28 -","4","1","","Amal Cherian Kathalikkattil; Subin Damodaran; Kamal Kumar Bisht; Eringathodi Suresh","Hydrogen bonded binary molecular adducts derived from exobidentate N-donor ligand with dicarboxylic acids: Acid⋯imidazole hydrogen-bonding interactions in neutral and ionic heterosynthons","Journal of Molecular Structure","2011","985","2--3","361","370","10.1016/j.molstruc.2010.11.022","","","0.71073","MoKα","","0.11","0.0808","","","0.1748","0.1898","","","","","","1.158","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512986","4.1521","0.0014","20.659","0.007","15.696","0.005","90","","95.218","0.007","90","","1340.8","0.8","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C24 H26 N8 O10 -","- C24 H26 N8 O10 -","- C48 H52 N16 O20 -","2","0.5","","Amal Cherian Kathalikkattil; Subin Damodaran; Kamal Kumar Bisht; Eringathodi Suresh","Hydrogen bonded binary molecular adducts derived from exobidentate N-donor ligand with dicarboxylic acids: Acid⋯imidazole hydrogen-bonding interactions in neutral and ionic heterosynthons","Journal of Molecular Structure","2011","985","2--3","361","370","10.1016/j.molstruc.2010.11.022","","","0.71073","MoKα","","0.1198","0.0776","","","0.1415","0.1596","","","","","","1.124","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512987","7.4847","0.0012","11.6703","0.0018","12.2231","0.0019","112.355","0.002","100.143","0.003","97.136","0.003","950.3","0.3","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C19 H20 N6 O5 -","- C19 H20 N6 O5 -","- C38 H40 N12 O10 -","2","1","","Amal Cherian Kathalikkattil; Subin Damodaran; Kamal Kumar Bisht; Eringathodi Suresh","Hydrogen bonded binary molecular adducts derived from exobidentate N-donor ligand with dicarboxylic acids: Acid⋯imidazole hydrogen-bonding interactions in neutral and ionic heterosynthons","Journal of Molecular Structure","2011","985","2--3","361","370","10.1016/j.molstruc.2010.11.022","","","0.71073","MoKα","","0.0869","0.0692","","","0.149","0.1576","","","","","","1.199","","","","has coordinates","176729","2020-10-21","18:00:00",""