# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-02-14T12:12:34+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 'Spectrochimica Acta Part 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
"1513045","18.1897","0.0017","6.5417","0.0008","13.9244","0.0017","90","","92.148","0.004","90","","1655.7","0.3","300","2","300","2","","","","","","","","4","C 1 2 1","C 2y","5","","","","- C18 H23 N O4 -","- C18 H23 N O4 -","- C72 H92 N4 O16 -","4","1","","Ivanova, Bojidarka; Spiteller, Michael","Salts of aromatic amines: Crystal structures, spectroscopic and non-linear optical properties","Spectrochimica Acta Part A","2010","77","","849","","10.1016/j.saa.2010.08.017","","","0.71073","MoKα","","0.1015","0.0868","","","0.221","0.2313","","","","","","1.142","","","","has coordinates","301776","2025-08-18","14:47:42",""
"1513046","6.917","0.002","21.251","0.007","12.218","0.004","90","","97.388","0.01","90","","1781.1","1","300","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C17 H17 N O9 -","- C17 H17 N O9 -","- C68 H68 N4 O36 -","4","1","","Ivanova, Bojidarka; Spiteller, Michael","Salts of aromatic amines: Crystal structures, spectroscopic and non-linear optical properties","Spectrochimica Acta Part A","2010","77","","849","","10.1016/j.saa.2010.08.017","","","0.71073","MoKα","","0.1487","0.1322","","","0.1638","0.1701","","","","","","1.617","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513047","10.9612","0.0015","9.5158","0.0011","16.791","0.002","90","","90.687","0.004","90","","1751.3","0.4","300","2","300","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C15 H17 N4 O9 S -","- C15 H17 N O9 S -","- C60 H68 N4 O36 S4 -","4","1","","Ivanova, Bojidarka; Spiteller, Michael","Salts of aromatic amines: Crystal structures, spectroscopic and non-linear optical properties","Spectrochimica Acta Part A","2010","77","","849","","10.1016/j.saa.2010.08.017","","","0.71073","MoKα","","0.0873","0.0686","","","0.1746","0.1869","","","","","","1.057","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513048","13.9095","0.0016","13.2128","0.0013","19.722","0.002","90","","98.906","0.004","90","","3580.9","0.7","300","2","300","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C15 H17 N O9.5 S -","- C15 H17 N O9.5 S -","- C120 H136 N8 O76 S8 -","8","1","","Ivanova, Bojidarka; Spiteller, Michael","Salts of aromatic amines: Crystal structures, spectroscopic and non-linear optical properties","Spectrochimica Acta Part A","2010","77","","849","","10.1016/j.saa.2010.08.017","","","0.71073","","","0.0862","0.0659","","","0.1787","0.1941","","","","","","0.986","","","","has coordinates","194547","2020-10-21","18:00:00",""
"1513049","9.0679","0.0011","27.725","0.003","9.6311","0.001","90","","103.372","0.004","90","","2355.7","0.5","300","2","300","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H13 N O6 -","- C12 H13 N O6 -","- C96 H104 N8 O48 -","8","2","","Ivanova, Bojidarka; Spiteller, Michael","Salts of aromatic amines: Crystal structures, spectroscopic and non-linear optical properties","Spectrochimica Acta Part A","2010","77","","849","","10.1016/j.saa.2010.08.017","","","0.71073","MoKα","","0.0821","0.063","","","0.1801","0.1971","","","","","","0.837","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513050","5.1598","0.0007","9.1407","0.0012","20.19","0.003","90","","90","","90","","952.2","0.2","300","2","300","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C8 H12 I N O -","- C8 H12 I N O -","- C32 H48 I4 N4 O4 -","4","1","","Ivanova, Bojidarka; Spiteller, Michael","Salts of aromatic amines: Crystal structures, spectroscopic and non-linear optical properties","Spectrochimica Acta Part A","2010","77","","849","","10.1016/j.saa.2010.08.017","","","0.71073","MoKα","","0.0214","0.0197","","","0.048","0.049","","","","","","0.797","","","","has coordinates","301776","2025-08-18","14:47:42",""
"1513051","8.165","0.004","8.207","0.003","9.39","0.005","91.079","0.009","102","0.011","96.412","0.011","611.1","0.5","198","2","198","2","","","","","","","","4","P -1","-P 1","2","","","","- C12 H13 N O6 -","- C12 H13 N O6 -","- C24 H26 N2 O12 -","2","1","","Ivanova, Bojidarka; Spiteller, Michael","Salts of aromatic amines: Crystal structures, spectroscopic and non-linear optical properties","Spectrochimica Acta Part A","2010","77","","849","","10.1016/j.saa.2010.08.017","","","0.71073","MoKα","","0.1092","0.0861","","","0.2256","0.2453","","","","","","0.961","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513052","5.6469","0.0011","14.472","0.003","28.247","0.006","90","","90","","90","","2308.4","0.8","198","2","198","2","","","","","","","","4","C 2 2 21","C 2c 2","20","","","","- C12 H16 N O3 -","- C12 H16 N O3 -","- C96 H128 N8 O24 -","8","1","","Ivanova, Bojidarka; Spiteller, Michael","Salts of aromatic amines: Crystal structures, spectroscopic and non-linear optical properties","Spectrochimica Acta Part A","2010","77","","849","","10.1016/j.saa.2010.08.017","","","0.71073","MoKα","","0.0463","0.039","","","0.112","0.1246","","","","","","0.984","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513172","11.532","0.002","17.691","0.004","12.892","0.003","90","","106.6","0.03","90","","2520.5","1","294","2","294","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C30 H23 Cl N2 O -","- C30 H23 Cl N2 O -","- C120 H92 Cl4 N8 O4 -","4","1","","Tacheva, D.; Ivanova, B.; Mayer-Figge, H.; Sheldrick, W.; Spiteller, M.","Properties of the Michael's adducts of the substituted 2-amino-5-oxonitriles","Spectrochimica Acta Part A","2010","77","","588","593","10.1016/j.saa.2010.06.006","","","0.71073","MoKα","","0.3198","0.1003","","","0.1492","0.1944","","","","","","0.853","","","","has coordinates","301776","2025-08-18","14:47:43",""