# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-28T13:54:32+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 'J. Phys. Chem. B') AND volume = 105 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
"1525794","5.4091","","32.785","","5.4428","","90","","90","","90","","965.212","","","","","","","","","","","","","4","A b a 2","A 2 -2ab","41","","Li2 Bi4 Ti3 O12","","- Bi4 Li2 O12 Ti3 -","- Bi4 Li2 O12 Ti3 -","- Bi16 Li8 O48 Ti12 -","4","","","Choy, J.-H.; Chung, I.; Kim, J.-Y.","Neutron diffraction and X-ray absorption spectroscopic analyses for lithiated Aurivillius-type layered perovskite oxide, Li2 Bi4 Ti3 O12","J. Phys. Chem. B","2001","105","","7908","7912","","","","","","","","","","","","","","","","","","","","","","has coordinates","146849","2020-10-21","18:00:00",""
"1526320","20.1381","","19.936","","13.4169","","90","","90","","90","","5386.52","","","","","","","","","","","","","2","P n m a","-P 2ac 2n","62","","Si0.9717 O2","","- O2 Si0.9717 -","- O2 Si0.971667 -","- O192 Si93.28 -","96","12","","Henry, P.F.; Weller, M.T.; Wilson, C.C.","Structural investigation of TS-1: determination of the true nonrandom titanium framework substitution and silicon vacancy distribution from powder neutron diffraction studies using isotopes","J. Phys. Chem. B","2001","105","","7452","7458","","","","","","","","","","","","","","","","","","","","","","has coordinates","147472","2020-10-21","18:00:00",""
"1526322","20.1403","","19.9439","","13.4177","","90","","90","","90","","5389.57","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","(Ti0.0167 Si0.9483) O2","","- O2 Si0.9483 Ti0.0167 -","- O2 Si0.948333 Ti0.0166667 -","- O192 Si91.04 Ti1.6 -","96","12","","Henry, P.F.; Weller, M.T.; Wilson, C.C.","Structural investigation of TS-1: determination of the true nonrandom titanium framework substitution and silicon vacancy distribution from powder neutron diffraction studies using isotopes","J. Phys. Chem. B","2001","105","","7452","7458","","","","","","","","","","","","","","","","","","","","","","has coordinates","147474","2020-10-21","18:00:00",""
"1526401","12.948","","12.483","","8.639","","90","","95.76","","90","","1389.27","","","","","","","","","","","","","6","C 1 c 1","C -2yc","9","","(Al P O4)3 ((C H3)2 C O N H) (H2 O)","","- C3 H9 Al3 N O14 P3 -","- C3 H9 Al3 N O14 P3 -","- C12 H36 Al12 N4 O56 P12 -","4","1","","Roux, M.T.; Paillaud, J.L.; Marichal, C.; Fernandez, C.; Baerlocher, C.; Chezeau, J.M.","Structural investigation by multinuclear solid state NMR and X-ray diffraction of as-synthesized, dehydrated, and calcined Al P O4 - SOD","J. Phys. Chem. B","2001","105","","9083","9092","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1526862","11.893","","11.893","","11.893","","90","","90","","90","","1682.19","","","","","","","","","","","","","2","P m -3 n","-P 4n 2 3","223","","(C O2)7.42 (D2 O)46","","- C6.1912 O60.8416 -","- C7.42 O60.8416 -","- C7.42 O60.8416 -","1","0.0208333","","Udachin, K.A.; Ratcliffe, C.I.; Ripmeester, J.A.","Structure, composition, and thermal expansion of C O2 hydrate from single crystal X-ray diffraction measurements","J. Phys. Chem. B","2001","105","","4200","4204","","","","","","","","","","","","","","","","","","","","","","has coordinates","148118","2020-10-21","18:00:00",""