# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-09-27T05:44:58+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 'IUCrJ') AND volume = 13 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
"1577467","9.3478","0.002","5.989","0.0006","5.6746","0.0011","90","","90","","90","","317.69","0.1","5","","5","","","","100","","","","","2","P n m a","-P 2ac 2n","62","Diacetylene","1,3-butadiyne","","- C4 H2 -","- C4 H2 -","- C16 H8 -","4","0.5","","Lopes Cavalcante, Larissa; Maynard-Casely, Helen E.; Cable, Morgan L.; Duyker, Samuel G.; Fayolle, Edith C.; Hodyss, Robert; Kennedy, Brendan J.; Vu, Tuan H.; Ennis, Courtney","Crystal structure of diacetylene unveiled by X-ray and neutron diffraction, Raman spectroscopy and periodic DFT","IUCrJ","2026","13","1","94","104","10.1107/S2052252525010486","powder diffraction","neutron","2.413","","","","","","","0.0357","","0.24109","","4.5","","","","","","","has coordinates","306716","2026-08-16","23:22:08",""
"1577468","9.363","0.004","6.0522","0.0025","5.7013","0.0019","90","","90","","90","","323.1","0.2","100","","100","","","","","","","","","2","P n m a","-P 2ac 2n","62","Diacetylene","1,3-butadiyne","","- C4 H2 -","- C4 H2 -","- C16 H8 -","4","0.5","","Lopes Cavalcante, Larissa; Maynard-Casely, Helen E.; Cable, Morgan L.; Duyker, Samuel G.; Fayolle, Edith C.; Hodyss, Robert; Kennedy, Brendan J.; Vu, Tuan H.; Ennis, Courtney","Crystal structure of diacetylene unveiled by X-ray and neutron diffraction, Raman spectroscopy and periodic DFT","IUCrJ","2026","13","1","94","104","10.1107/S2052252525010486","powder diffraction","neutron","2.413","","","","","","","0.03706","","0.24834","","4.673","","","","","","","has coordinates","306716","2026-08-16","23:22:08",""
"1577469","9.378","0.005","6.1622","0.0031","5.7605","0.0027","90","","90","","90","","332.9","0.3","165","","165","","","","","","","","","2","P n m a","-P 2ac 2n","62","Diacetylene","1,3-butadiyne","","- C4 H2 -","- C4 H2 -","- C16 H8 -","4","0.5","","Lopes Cavalcante, Larissa; Maynard-Casely, Helen E.; Cable, Morgan L.; Duyker, Samuel G.; Fayolle, Edith C.; Hodyss, Robert; Kennedy, Brendan J.; Vu, Tuan H.; Ennis, Courtney","Crystal structure of diacetylene unveiled by X-ray and neutron diffraction, Raman spectroscopy and periodic DFT","IUCrJ","2026","13","1","94","104","10.1107/S2052252525010486","powder diffraction","neutron","2.413","","","","","","","0.03082","","0.21154","","3.886","","","","","","","has coordinates","306716","2026-08-16","23:22:08",""
"1577470","9.3989","0.0021","6.2398","0.0011","5.7971","0.0015","90","","90","","90","","339.98","0.13","200","","200","","","","","","","","","2","P n m a","-P 2ac 2n","62","Diacetylene","1,3-butadiyne","","- C4 H2 -","- C4 H2 -","- C16 H8 -","4","0.5","","Lopes Cavalcante, Larissa; Maynard-Casely, Helen E.; Cable, Morgan L.; Duyker, Samuel G.; Fayolle, Edith C.; Hodyss, Robert; Kennedy, Brendan J.; Vu, Tuan H.; Ennis, Courtney","Crystal structure of diacetylene unveiled by X-ray and neutron diffraction, Raman spectroscopy and periodic DFT","IUCrJ","2026","13","1","94","104","10.1107/S2052252525010486","powder diffraction","neutron","2.413","","","","","","","0.02896","","0.2","","3.658","","","","","","","has coordinates","306716","2026-08-16","23:22:08",""