# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-12-07T15:01:28+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 'Molecular Systems Design & Engineering') AND volume = 3 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
"1553655","24.741","0.005","24.741","0.005","19.826","0.004","90","","90","","120","","10510","4","400","2","400","2","","","","","","","","3","R -3 :H","-R 3","148","","","","- C72 H84 N12 -","- C72 H84 N12 -","- C432 H504 N72 -","6","0.333333","","Slater, A. G.; Little, M. A.; Briggs, M. E.; Jelfs, K. E.; Cooper, A. I.","A solution-processable dissymmetric porous organic cage","Molecular Systems Design & Engineering","2018","3","1","223","","10.1039/C7ME00090A","","x-ray","0.71073","MoKα","","0.0629","0.0538","","","0.142","0.1513","","","","","","1.075","","","","has coordinates","301780","2025-08-18","21:43:30",""
"1553656","24.483","0.0011","24.483","0.0011","19.6123","0.0009","90","","90","","120","","10181","0.8","100","","100","","","","","","","","","5","R -3 :H","-R 3","148","","","","- C73.1 H89.96 Cl1.55 N12 O1.89 -","- C73.095 H87.765 Cl1.551 N12 O1.893 -","- C438.57 H526.59 Cl9.306 N72 O11.358 -","6","0.333333","","Slater, A. G.; Little, M. A.; Briggs, M. E.; Jelfs, K. E.; Cooper, A. I.","A solution-processable dissymmetric porous organic cage","Molecular Systems Design & Engineering","2018","3","1","223","","10.1039/C7ME00090A","","x-ray","0.71073","MoKα","","0.0731","0.0608","","","0.1563","0.1666","","","","","","1.074","","","","has coordinates,has disorder","235693","2020-10-21","18:00:00",""
"1553657","10.0027","0.0006","10.4765","0.0006","12.2924","0.0007","74.478","0.003","72.643","0.003","79.707","0.003","1177.8","0.12","100","","100","","","","","","","","","6","P -1","-P 1","2","","","","- C4 H18 N2 O22 Se6 V3 -","- C4 H18 N2 O22 Se6 V3 -","- C8 H36 N4 O44 Se12 V6 -","2","1","","Xu, Rosalind J.; Olshansky, Jacob H.; Adler, Philip D. F.; Huang, Yongjia; Smith, Matthew D.; Zeller, Matthias; Schrier, Joshua; Norquist, Alexander J.","Understanding structural adaptability: a reactant informatics approach to experiment design","Molecular Systems Design & Engineering","2018","3","3","473","","10.1039/C7ME00127D","","","0.71073","MoKα","","0.0222","0.018","","0.0412","0.0396","0.0412","","","","","","0.939","","","","has coordinates","235695","2020-10-21","18:00:00",""
"1553658","10.0879","0.0004","6.2047","0.0002","10.6765","0.0004","90","","116.566","0.0017","90","","597.71","0.04","100","","100","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C4 H12 N2 O10 Se2 V2 -","- C4 H12 N2 O10 Se2 V2 -","- C8 H24 N4 O20 Se4 V4 -","2","0.5","","Xu, Rosalind J.; Olshansky, Jacob H.; Adler, Philip D. F.; Huang, Yongjia; Smith, Matthew D.; Zeller, Matthias; Schrier, Joshua; Norquist, Alexander J.","Understanding structural adaptability: a reactant informatics approach to experiment design","Molecular Systems Design & Engineering","2018","3","3","473","","10.1039/C7ME00127D","","","0.71073","MoKα","","0.021","0.019","","0.053","0.0521","0.053","","","","","","1.0045","","","","has coordinates","235695","2020-10-21","18:00:00",""
"1553659","18.816","0.005","7.934","0.005","34.439","0.005","90","","95.85","0.005","90","","5114","4","100","","100","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C8 H44 N4 O48 Se12 V6 -","- C8 H44 N4 O48 Se12 V6 -","- C32 H176 N16 O192 Se48 V24 -","4","0.5","","Xu, Rosalind J.; Olshansky, Jacob H.; Adler, Philip D. F.; Huang, Yongjia; Smith, Matthew D.; Zeller, Matthias; Schrier, Joshua; Norquist, Alexander J.","Understanding structural adaptability: a reactant informatics approach to experiment design","Molecular Systems Design & Engineering","2018","3","3","473","","10.1039/C7ME00127D","","","0.71073","MoKα","","0.0561","0.0508","","0.1185","0.1167","0.1145","","","","","","1.1599","","","","has coordinates","235695","2020-10-21","18:00:00",""
"1553660","17.999","0.0007","15.658","0.0006","26.0344","0.001","90","","113.803","0.002","90","","6713.1","0.5","100","","100","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C8 H58.67 N6 O65.33 Se16 V8 -","- C8 H58.666 N6 O65.332 Se16 V8 -","- C32 H234.664 N24 O261.328 Se64 V32 -","4","1","","Xu, Rosalind J.; Olshansky, Jacob H.; Adler, Philip D. F.; Huang, Yongjia; Smith, Matthew D.; Zeller, Matthias; Schrier, Joshua; Norquist, Alexander J.","Understanding structural adaptability: a reactant informatics approach to experiment design","Molecular Systems Design & Engineering","2018","3","3","473","","10.1039/C7ME00127D","","","0.71073","MoKα","","0.0534","0.0423","","0.1724","0.1134","0.102","","","","","","1.0242","","","","has coordinates","235695","2020-10-21","18:00:00",""
"1553661","24.713","0.002","7.9212","0.0008","34.399","0.002","90","","130.376","0.004","90","","5129.9","0.8","298","","298","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C8 H43 N4 O47 Se12 V6 -","- C8 H43 N4 O47 Se12 V6 -","- C32 H172 N16 O188 Se48 V24 -","4","1","","Xu, Rosalind J.; Olshansky, Jacob H.; Adler, Philip D. F.; Huang, Yongjia; Smith, Matthew D.; Zeller, Matthias; Schrier, Joshua; Norquist, Alexander J.","Understanding structural adaptability: a reactant informatics approach to experiment design","Molecular Systems Design & Engineering","2018","3","3","473","","10.1039/C7ME00127D","","","0.71073","MoKα","","0.0563","0.0375","","0.097","0.0903","0.0867","","","","","","1.0613","","","","has coordinates","235695","2020-10-21","18:00:00",""