# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-01-19T14:35:56+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 = 104 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
"1521149","24.913","","24.913","","24.913","","90","","90","","90","","15462.4","","","","","","","","","","","","","4","F d -3 :2","-F 2uv 2vw 3","203","","In88 (Al92 Si100 O384)","","- Al92 In88 O384 Si100 -","- Al91.9968 In87.9968 O384 Si100.003 -","- Al91.9968 In87.9968 O384 Si100.003 -","1","0.0104167","","Heo, N.-H.; Jung, S.W.; Lim, W.T.; Park, S.W.; Seff, K.","Crystal structures of fully indium-exchanged zeolite X","J. Phys. Chem. B","2000","104","","8372","8381","","","","","","","","","","","","","","","","","","","","","","has coordinates","140816","2020-10-21","18:00:00",""
"1521151","24.916","","24.916","","24.916","","90","","90","","90","","15468","","","","","","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","In87 (Al92 Si100 O384)","","- Al92 In87 O384 Si100 -","- Al92.0064 In87.0056 O384 Si99.9936 -","- Al92.0064 In87.0056 O384 Si99.9936 -","1","0.00520833","","Heo, N.-H.; Jung, S.W.; Park, S.W.; Lim, W.T.; Seff, K.","Crystal structures of fully indium-exchanged zeolite X","J. Phys. Chem. B","2000","104","","8372","8381","","","","","","","","","","","","","","","","","","","","","","has coordinates","140818","2020-10-21","18:00:00",""
"1521158","20.062","","19.88","","13.387","","90","","90","","90","","5339.17","","","","","","","","","","","","","3","P n m a","-P 2ac 2n","62","","Ti0.309 Si11.691 O24","","- O24 Si11.691 Ti0.309 -","- O24 Si11.691 Ti0.309 -","- O192 Si93.528 Ti2.472 -","8","1","","Hijar, C.A.; Jacubinas, R.M.; Henson, N.J.; Eckert, J.; Hay, P.J.; Ott, K.C.","The siting of Ti in TS-1 is non-random. Powder neutron diffraction studies and theoretical calculations of TS-1 and FeS=1","J. Phys. Chem. B","2000","104","","12157","12164","","","","","","","","","","","","","","","","","","","","","","has coordinates","140825","2020-10-21","18:00:00",""
"1521407","24.94429","","24.94429","","24.94429","","90","","90","","90","","15520.8","","","","","","","","","","","","","5","F d -3 :2","-F 2uv 2vw 3","203","","Na87.30 (Al88 Si104 O384) (H2 O)32.64","","- Al88 H65.28 Na87.3 O416.64 Si104 -","- Al88.0032 Na87.296 O416.64 Si103.997 -","- Al88.0032 Na87.296 O416.64 Si103.997 -","1","0.0104167","","Kirschhock, C.E.A.; Hunger, B.; Martens, J.; Jacobs, P.A.","Localisation of residual water in alkali-metal cation-exchanged X and Y type zeolites","J. Phys. Chem. B","2000","104","","439","448","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1521408","25.10419","","25.10419","","25.10419","","90","","90","","90","","15821.2","","","","","","","","","","","","","6","F d -3 :2","-F 2uv 2vw 3","203","","K66.56 Na21.66 (Al88 Si104 O384) (H2 O)7.137","","- Al88 H14.274 K66.56 Na21.66 O391.137 Si104 -","- Al88.0032 K66.56 Na21.664 O391.136 Si103.997 -","- Al88.0032 K66.56 Na21.664 O391.136 Si103.997 -","1","0.0104167","","Kirschhock, C.E.A.; Jacobs, P.A.; Hunger, B.; Martens, J.","Localisation of residual water in alkali-metal cation-exchanged X and Y type zeolites","J. Phys. Chem. B","2000","104","","439","448","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1521409","25.064","","25.064","","25.064","","90","","90","","90","","15745.3","","","","","","","","","","","","","6","F d -3 :2","-F 2uv 2vw 3","203","","Cs4.51 Na83.75 (Al88 Si104 O384) (H2 O)34.84","","- Al88 Cs4.51 H69.68 Na83.75 O418.84 Si104 -","- Al88.0032 Cs4.512 Na83.744 O418.848 Si103.997 -","- Al88.0032 Cs4.512 Na83.744 O418.848 Si103.997 -","1","0.0104167","","Kirschhock, C.E.A.; Hunger, B.; Martens, J.; Jacobs, P.A.","Localisation of residual water in alkali-metal cation-exchanged X and Y type zeolites","J. Phys. Chem. B","2000","104","","439","448","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1521410","25.073","","25.073","","25.073","","90","","90","","90","","15762.3","","","","","","","","","","","","","6","F d -3 :2","-F 2uv 2vw 3","203","","Cs27.49 Na60.88 (Al88 Si104 O384) (H2 O)18.72","","- Al88 Cs27.49 H37.44 Na60.88 O402.72 Si104 -","- Al88.0032 Cs27.488 Na60.88 O402.72 Si103.997 -","- Al88.0032 Cs27.488 Na60.88 O402.72 Si103.997 -","1","0.0104167","","Kirschhock, C.E.A.; Hunger, B.; Martens, J.; Jacobs, P.A.","Localisation of residual water in alkali-metal cation-exchanged X and Y type zeolites","J. Phys. Chem. B","2000","104","","439","448","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1521411","24.6429","","24.6429","","24.6429","","90","","90","","90","","14965","","","","","","","","","","","","","5","F d -3 m :2","-F 4vw 2vw 3","227","","Na54.91 (Al56 Si136 O384) (H2 O)18.62","","- Al56 H37.24 Na54.91 O402.62 Si136 -","- Al56.0064 Na54.912 O402.624 Si135.994 -","- Al56.0064 Na54.912 O402.624 Si135.994 -","1","0.00520833","","Kirschhock, C.E.A.; Hunger, B.; Martens, J.; Jacobs, P.A.","Localisation of residual water in alkali-metal cation-exchanged X and Y type zeolites","J. Phys. Chem. B","2000","104","","439","448","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1521412","24.6736","","24.6736","","24.6736","","90","","90","","90","","15021","","","","","","","","","","","","","6","F d -3 m :2","-F 4vw 2vw 3","227","","K35.54 Na19.39 (Al56 Si136 O384) (H2 O)14.98","","- Al56 H29.96 K35.54 Na19.39 O398.98 Si136 -","- Al56.0064 K35.536 Na19.392 O398.976 Si135.994 -","- Al56.0064 K35.536 Na19.392 O398.976 Si135.994 -","1","0.00520833","","Kirschhock, C.E.A.; Hunger, B.; Martens, J.; Jacobs, P.A.","Localisation of residual water in alkali-metal cation-exchanged X and Y type zeolites","J. Phys. Chem. B","2000","104","","439","448","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1521413","24.78609","","24.78609","","24.78609","","90","","90","","90","","15227.3","","","","","","","","","","","","","6","F d -3 m :2","-F 4vw 2vw 3","227","","Rb27.74 Na27.6 (Al56 Si136 O384) (H2 O)4.32","","- Al56 H8.64 Na27.6 O388.32 Rb27.74 Si136 -","- Al56.0064 Na27.6 O388.32 Rb27.744 Si135.994 -","- Al56.0064 Na27.6 O388.32 Rb27.744 Si135.994 -","1","0.00520833","","Kirschhock, C.E.A.; Jacobs, P.A.; Martens, J.; Hunger, B.","Localisation of residual water in alkali-metal cation-exchanged X and Y type zeolites","J. Phys. Chem. B","2000","104","","439","448","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1521414","24.70599","","24.70599","","24.70599","","90","","90","","90","","15080.2","","","","","","","","","","","","","6","F d -3 m :2","-F 4vw 2vw 3","227","","Cs24.16 Na31.73 (Al56 Si136 O384) (H2 O)6.94","","- Al56 Cs24.16 H13.88 Na31.73 O390.94 Si136 -","- Al56.0064 Cs24.16 Na31.728 O390.944 Si135.994 -","- Al56.0064 Cs24.16 Na31.728 O390.944 Si135.994 -","1","0.00520833","","Kirschhock, C.E.A.; Jacobs, P.A.; Hunger, B.; Martens, J.","Localisation of residual water in alkali-metal cation-exchanged X and Y type zeolites","J. Phys. Chem. B","2000","104","","439","448","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1521494","25.2","","25.2","","25.2","","90","","90","","90","","16003","","","","","","","","","","","","","4","F d -3 :2","-F 2uv 2vw 3","203","","Rb140 (Al92 Si100 O384)","","- Al92 O384 Rb140 Si100 -","- Al91.9968 O384 Rb140 Si100.003 -","- Al91.9968 O384 Rb140 Si100.003 -","1","0.0104167","","Lee, S.H.; Seff, K.; Kim, Y.","A cationic rubidium continuum in zeolite X","J. Phys. Chem. B","2000","104","","11162","11167","","","","","","","","","","","","","","","","","","","","","","has coordinates","141705","2020-10-21","18:00:00",""
"1521495","24.982","","24.982","","24.982","","90","","90","","90","","15591.3","","","","","","","","","","","","","6","F d -3 :2","-F 2uv 2vw 3","203","","Pd14 (O H Pd O Pd O H)8 Na32 (Al92 Si100 O384)","","- Al92 H16 Na32 O408 Pd30 Si100 -","- Al91.9968 Na32 O408 Pd30.0032 Si100.003 -","- Al91.9968 Na32 O408 Pd30.0032 Si100.003 -","1","0.0104167","","Lee, S.H.; Kim, Y.; Seff, K.","Crystal structure of partially Pd(2+)-exchanged zeolite X dehydrated in oxygen at 400 C. Formation of linear Pd2 O3 clusters proposed to be (H O) - Pd(IV) - O - Pd(IV) - (O H) in (Pd(2+))14 (HO Pd O Pd O H)(4+)8 (Na(+))32 - Si100 Al92 O384","J. Phys. Chem. B","2000","104","","2490","2494","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1521690","20.00449","","19.9229","","13.3929","","90","","90","","90","","5337.71","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","Cs5.32 (Al5.8 Si90.2 O192)","","- Al5.8 Cs5.32 O192 Si90.2 -","- Al5.8008 Cs5.316 O192 Si90.1992 -","- Al5.8008 Cs5.316 O192 Si90.1992 -","1","0.125","","Olson, D.H.; Khosrovani, N.; Toby, B.H.; Peters, A.W.","Crystal structure of dehydrated Cs ZSM-5 (5.8 Al): evidence for nonrandom aluminium distribution","J. Phys. Chem. B","2000","104","","4844","4848","","","","","","","","","","","","","","","","","","","","","","has coordinates","141903","2020-10-21","18:00:00",""
"1521723","24.999","","24.999","","24.999","","90","","90","","90","","15623.1","","","","","","","","","","","","","5","F d -3 m :2","-F 4vw 2vw 3","227","","La38 Al92 Si100 O384 (O H)22 (H2 O)61.9","","- Al92 H145.8 La38 O467.9 Si100 -","- Al92.0064 La38 O467.904 Si99.9936 -","- Al92.0064 La38 O467.904 Si99.9936 -","1","0.00520833","","Park, H.S.; Seff, K.","Crystal structures of fully La(3+)-exchanged zeolite X: an intrazeolitic La2 O3 continuum, hexagonal planar and trigonally monocapped trigonal prismatic coordination","J. Phys. Chem. B","2000","104","","2224","2236","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1521724","25.059","","25.059","","25.059","","90","","90","","90","","15735.9","","","","","","","","","","","","","5","F d -3 m :2","-F 4vw 2vw 3","227","","La37.63 (H3 O)37.7 Al92 Si100 O384 (O H)58.59 (H2 O)41.31","","- Al92 H254.31 La37.63 O521.6 Si100 -","- Al92.0064 La37.64 O521.674 Si99.9936 -","- Al92.0064 La37.64 O521.674 Si99.9936 -","1","0.00520833","","Park, H.S.; Seff, K.","Crystal structures of fully La(3+)-exchanged zeolite X: an intrazeolitic La2 O3 continuum, hexagonal planar and trigonally monocapped trigonal prismatic coordination","J. Phys. Chem. B","2000","104","","2224","2236","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1521726","25.154","","25.154","","25.154","","90","","90","","90","","15915.5","","","","","","","","","","","","","5","F d -3 :2","-F 2uv 2vw 3","203","","La33.1 (H3 O)16 Al92 Si100 O384 (O H)23.3 (H2 O)143.9","","- Al92 H359.1 La33.1 O567.2 Si100 -","- Al91.9968 La33.1008 O567.136 Si100.003 -","- Al91.9968 La33.1008 O567.136 Si100.003 -","1","0.0104167","","Park, H.S.; Seff, K.","Crystal structures of fully La(3+)-exchanged zeolite X: an intrazeolitic La2 O3 continuum, hexagonal planar and trigonally monocapped trigonal prismatic coordination","J. Phys. Chem. B","2000","104","","2224","2236","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1522058","9.026","","9.338","","9.508","","95.1","","104.1","","96.6","","766.381","","","","","","","","","","","","","4","P 1","P 1","1","","Al (P O4) (H2 O)2","","- Al H4 O6 P -","- Al O6 P -","- Al6 O36 P6 -","6","6","","Tuel, A.; Baerlocher, C.; Meden, A.; Caldarelli, S.; McCusker, L.B.; Kaucic, V.; Ristic, A.; Rajic, N.; Mali, G.","NMR characterization and Rietveld refinement of the structure of rehydrated (Al P O4)-34","J. Phys. Chem. B","2000","104","","5697","5705","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1522338","25.083","","25.083","","25.083","","90","","90","","90","","15781.1","","","","","","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","K90.1 (Al92 Si100 O384)","","- Al92 K90.1 O384 Si100 -","- Al92.0064 K90.0992 O384 Si99.9936 -","- Al92.0064 K90.0992 O384 Si99.9936 -","1","0.00520833","","Zhu, L.; Seff, K.","Cation crowding in zeolites. Reinvestigation of the crystal structure of dehydrated potassium-exchanged zeolite X","J. Phys. Chem. B","2000","104","","8946","8951","","","","","","","","","","","","","","","","","","","","","","has coordinates","142560","2020-10-21","18:00:00",""