# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-01-10T01:29:34+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 'J. Phys. Chem. B') AND volume = 103 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
"1520805","24.718","","24.718","","24.718","","90","","90","","90","","15102.2","","","","","","","","","","","","","5","F d -3 m :2","-F 4vw 2vw 3","227","","(Zn6.875 H (Al0.988 O4))8 H8 (Si104 Al88 O384)","","- Al95.904 H16 O416 Si104 Zn55 -","- Al95.8976 O416.064 Si104.006 Zn54.976 -","- Al95.8976 O416.064 Si104.006 Zn54.976 -","1","0.00520833","","Bae, D.H.; Seff, K.; Zhen, S.-Y.","Structure of dehydrated Zn(2+)-exchanged zeolite X. Overexchange, framework dealumination and reorganisation, stoichiometric retention of monomeric tetrahedral aluminate","J. Phys. Chem. B","1999","103","","5631","5636","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1521146","12.245","","12.245","","12.245","","90","","90","","90","","1836.02","","","","","","","","","","","","","7","P m -3 m","-P 4 2 3","221","","Cs3 Na8 H (Si12 Al12 O48) Xe2.5","","- Al12 Cs3 H Na8 O48 Si12 Xe2.5 -","- Al12 Cs3 Na8 O48 Si12 Xe2.4996 -","- Al12 Cs3 Na8 O48 Si12 Xe2.4996 -","1","0.0208333","","Heo, N.-H.; Lim, W.T.; Lee, S.Y.; Kim, B.J.; Seff, K.; Kim, M.C.","Crystal structures of encapsulates within zeolites. 3. Xenon in zeolite A","J. Phys. Chem. B","1999","103","","1881","1889","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1521147","12.258","","12.258","","12.258","","90","","90","","90","","1841.87","","","","","","","","","","","","","7","P m -3 m","-P 4 2 3","221","","Cs3 Na8 H (Si12 Al12 O48) Xe4.5","","- Al12 Cs3 H Na8 O48 Si12 Xe4.5 -","- Al12 Cs3 Na8 O48 Si12 Xe4.5 -","- Al12 Cs3 Na8 O48 Si12 Xe4.5 -","1","0.0208333","","Heo, N.-H.; Lim, W.T.; Seff, K.; Kim, B.J.; Lee, S.Y.; Kim, M.C.","Crystal structures of encapsulates within zeolites. 3. Xenon in zeolite A","J. Phys. Chem. B","1999","103","","1881","1889","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1521148","12.236","","12.236","","12.236","","90","","90","","90","","1831.97","","","","","","","","","","","","","7","P m -3 m","-P 4 2 3","221","","Cs3 Na8 H (Si12 Al12 O48) Xe5.25","","- Al12 Cs3 H Na8 O48 Si12 Xe5.25 -","- Al12 Cs3 Na8 O48 Si12 Xe5.2496 -","- Al12 Cs3 Na8 O48 Si12 Xe5.2496 -","1","0.0208333","","Heo, N.-H.; Lim, W.T.; Kim, B.J.; Kim, M.C.; Lee, S.Y.; Seff, K.","Crystal structures of encapsulates within zeolites. 3. Xenon in zeolite A","J. Phys. Chem. B","1999","103","","1881","1889","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1521487","9.1189","","9.1189","","9.1189","","90","","90","","90","","758.276","","","","","","","","","","","","","4","P -4 3 n","P -4n 2 3","218","","Ag6 (Al Si O4)6","","- Ag6 Al6 O24 Si6 -","- Ag6 Al6 O24 Si6 -","- Ag6 Al6 O24 Si6 -","1","0.0416667","","Latturner, S.E.; Sachleben, J.; Iversen, B.B.; Hanson, J.C.; Stucky, G.D.","Covalent guest-framework interactions in heavy metal sodalites: structure and properties of thallium and silver sodalite","J. Phys. Chem. B","1999","103","","7135","7144","","","","","","","","","","","","","","","","","","","","","","has coordinates","141698","2020-10-21","18:00:00",""
"1521488","8.9653","","8.9653","","8.9653","","90","","90","","90","","720.6","","","","","","","","","","","","","4","P -4 3 n","P -4n 2 3","218","","Tl6 (Al Si O4)6","","- Al6 O24 Si6 Tl6 -","- Al6 O24 Si6 Tl6 -","- Al6 O24 Si6 Tl6 -","1","0.0416667","","Latturner, S.E.; Sachleben, J.; Iversen, B.B.; Stucky, G.D.; Hanson, J.C.","Covalent guest-framework interactions in heavy metal sodalites: structure and properties of thallium and silver sodalite","J. Phys. Chem. B","1999","103","","7135","7144","","","","","","","","","","","","","","","","","","","","","","has coordinates","141699","2020-10-21","18:00:00",""
"1521759","25.08","","25.08","","25.08","","90","","90","","90","","15775.5","","","","","","","","","","","","","6","F d -3 m :2","-F 4vw 2vw 3","227","","Na0.99 Ba46.32 Si98.37 Al93.63 O384 (D2 O)51.296","","- Al93.63 Ba46.32 D102.592 Na0.99 O435.296 Si98.37 -","- Al93.6384 Ba46.32 D102.586 Na0.992 O435.296 Si98.3616 -","- Al93.6384 Ba46.32 D102.586 Na0.992 O435.296 Si98.3616 -","1","0.00520833","","Pichon, C.; Methivier, A.; Simonot-Grange, M.H.; Baerlocher, C.","Location of water and xylene molecules adsorbed on prehydrated zeolite BaX. A low-temperature neutron powder diffraction study","J. Phys. Chem. B","1999","103","","10197","10203","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1521761","25.15","","25.15","","25.15","","90","","90","","90","","15907.9","","","","","","","","","","","","","7","F d -3 m :2","-F 4vw 2vw 3","227","","Na1.50 Ba43.31 Si103.88 Al88.12 O384 (D2 O)53.76 (C8 D10)26.304","","- C210.432 Al88.12 Ba43.31 D370.56 Na1.5 O437.76 Si103.88 -","- C210.432 Al88.128 Ba43.312 D370.56 Na1.504 O437.76 Si103.872 -","- C210.432 Al88.128 Ba43.312 D370.56 Na1.504 O437.76 Si103.872 -","1","0.00520833","","Pichon, C.; Methivier, A.; Baerlocher, C.; Simonot-Grange, M.H.","Location of water and xylene molecules adsorbed on prehydrated zeolite BaX. A low-temperature neutron powder diffraction study","J. Phys. Chem. B","1999","103","","10197","10203","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1521763","25.12","","25.12","","25.12","","90","","90","","90","","15851.1","","","","","","","","","","","","","7","F d -3 m :2","-F 4vw 2vw 3","227","","Na1.09 Ba43.62 Si103.67 Al88.33 O384 (D2 O)48.32 (C8 D10)21.696","","- C173.568 Al88.33 Ba43.62 D313.6 Na1.09 O432.32 Si103.67 -","- C173.568 Al88.3392 Ba43.616 D313.594 Na1.088 O432.32 Si103.661 -","- C173.568 Al88.3392 Ba43.616 D313.594 Na1.088 O432.32 Si103.661 -","1","0.00520833","","Pichon, C.; Methivier, A.; Simonot-Grange, M.H.; Baerlocher, C.","Location of water and xylene molecules adsorbed on prehydrated zeolite BaX. A low-temperature neutron powder diffraction study","J. Phys. Chem. B","1999","103","","10197","10203","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1522328","24.895","","24.895","","24.895","","90","","90","","90","","15429","","","","","","","","","","","","","5","F d -3 :2","-F 2uv 2vw 3","203","","Cd46 (Si100 Al92 O384) Zn20","","- Al92 Cd46 O384 Si100 Zn20 -","- Al91.9968 Cd45.9968 O384 Si100.003 Zn20 -","- Al91.9968 Cd45.9968 O384 Si100.003 Zn20 -","1","0.0104167","","Zhen, S.-Y.; Seff, K.","Crystal structure of a zinc sorption complex of Cd(2+)-exchanged zeolite X containing tetrahedral Cd(2+)4 (mue3-Zn(0) Cd(2+) Zn(0))4 clusters","J. Phys. Chem. B","1999","103","","6493","6497","","","","","","","","","","","","","","","","","","","","","","has coordinates","142550","2020-10-21","18:00:00",""
"1522336","25.05229","","25.05229","","25.05229","","90","","90","","90","","15723.2","","","","","","","","","","","","","5","F d -3 :2","-F 2uv 2vw 3","203","","Na54 (D3 O)42 (Si96 Al96 O384) (D2 O)80","","- Al96 D53.3952 Na36.704 O453.093 Si96 -","- Al96 D53.3952 Na36.704 O453.093 Si96 -","- Al96 D53.3952 Na36.704 O453.093 Si96 -","1","0.0104167","","Zhu, L.; Seff, K.; von Dreele, R.B.; Olson, D.H.; Cohen, B.J.","Hydronium ions in zeolites. 1. Structures of partially and fully dehydrated Na, (H3 O)-X by X-ray and neutron diffraction","J. Phys. Chem. B","1999","103","","10365","10372","","","","","","","","","","","","","","","","","","","","","","has coordinates","142558","2020-10-21","18:00:00",""
"6000224","25.128","","25.128","","25.128","","90","","90","","90","","15866.2","","","","","","","","","","","","","5","F d -3","","","","","","- Al92 H144 Na60 O440 Si100 -","","","","","","Zhu, L.; Seff, K.; Olson, D. H.; Cohen, B. J.; von Dreele, R. B.","Hydronium ions in zeolites. 1. Structures of partially and fully dehydrated Na,H3O-X by X-ray and neutron diffraction","Journal of Physical Chemistry B","1999","103","","10365","10372","10.1021/jp991070z","","","","","","","","","","","","","","","","","","","","","","176292","2020-10-21","18:00:00",""
"6000225","25.101","","25.101","","25.101","","90","","90","","90","","15815.1","","","","","","","","","","","","","5","F d -3","","","","","","- Al92 H32 Na60 O384 Si100 -","","","","","","Zhu, L.; Seff, K.; Olson, D. H.; Cohen, B. J.; von Dreele, R. B.","Hydronium ions in zeolites. 1. Structures of partially and fully dehydrated Na,H3O-X by X-ray and neutron diffraction","Journal of Physical Chemistry B","1999","103","","10365","10372","10.1021/jp991070z","","","","","","","","","","","","","","","","","","","","","","176292","2020-10-21","18:00:00",""