# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-09-28T06:11:11+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 'J. Phys. Chem. B') AND volume = 107 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
"1532662","19.061","","14.163","","7.493","","90","","90","","90","","2022.82","","","","","","","","","","","","","4","I m m m","-I 2 2","71","","Co1.8 Na0.2 (Al3.8 Si32.2 O72) (H2 O)18","","- Al3.8016 Co1.672 O88.236 Si32.1984 -","- Al3.8016 Co1.672 O88.236 Si32.1984 -","- Al3.8016 Co1.672 O88.236 Si32.1984 -","1","0.0625","","Dalconi, M.C.; Alberti, A.; Cruciani, G.","Cation migration and structural modification of Co-exchanged ferrierite upon heating: a time-resolved X-ray powder diffraction study","J. Phys. Chem. B","2003","107","","12973","12980","","","","","","","","","","","","","","","","","","","","","","has coordinates","158617","2020-10-21","18:00:00",""
"1532666","18.878","","14.136","","7.476","","90","","90","","90","","1995.04","","","","","","","","","","","","","6","I m m m","-I 2 2","71","","Co1.8 Na0.2 (Al3.8 Si32.2 O72) (H2 O)3.73","","- Al3.8 Co1.8 H7.46 Na0.2 O75.73 Si32.2 -","- Al3.8016 Co1.55 O75.728 Si32.1984 -","- Al3.8016 Co1.55 O75.728 Si32.1984 -","1","0.0625","","Dalconi, M.C.; Cruciani, G.; Alberti, A.","Cation migration and structural modification of Co-exchanged ferrierite upon heating: a time-resolved X-ray powder diffraction study","J. Phys. Chem. B","2003","107","","12973","12980","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1532669","18.819","","14.054","","7.467","","90","","90","","90","","1974.89","","","","","","","","","","","","","5","I m m m","-I 2 2","71","","Co1.62 Na0.61 (Al3.8 Si32.2 O72)","","- Al3.8 Co1.62 Na0.61 O72 Si32.2 -","- Al3.8016 Co1.62 Na0.608 O72.04 Si32.1984 -","- Al3.8016 Co1.62 Na0.608 O72.04 Si32.1984 -","1","0.0625","","Dalconi, M.C.; Alberti, A.; Cruciani, G.","Cation migration and structural modification of Co-exchanged ferrierite upon heating: a time-resolved X-ray powder diffraction study","J. Phys. Chem. B","2003","107","","12973","12980","","","","","","","","","","","","","","","","","","","","","","has coordinates","158624","2020-10-21","18:00:00",""
"1532903","17.4303","","17.9836","","7.4396","","90","","113.83","","90","","2133.21","","","","","","","","","","","","","5","C 1 2/m 1","-C 2y","12","","Cs7.39 (Al6 Si30 O72) (H2 O)7.39","","- Al6 Cs7.39 H14.78 O79.39 Si30 -","- Al6 Cs7.388 O79.388 Si30 -","- Al6 Cs7.388 O79.388 Si30 -","1","0.125","","Johnson, M.; Barnes, P.; O'Connor, D.; Stephenson, R.; Owens, S.L.; Catlow, C.R.A.; Sankar, G.; Teat, S.J.; Bell, R.","Cation exchange, dehydration and calcination in clinoptilolite: in situ X-ray diffraction and computer modelling","J. Phys. Chem. B","2003","107","","942","951","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1532905","17.213","","17.616","","7.435","","90","","113.529","","90","","2067.03","","","","","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","Cs7.1 (Al6 Si30 O72)","","- Al6 Cs7.1 O72 Si30 -","- Al6 Cs7.096 O72 Si30 -","- Al6 Cs7.096 O72 Si30 -","1","0.125","","Johnson, M.; O'Connor, D.; Barnes, P.; Bell, R.; Catlow, C.R.A.; Sankar, G.; Owens, S.L.; Teat, S.J.; Stephenson, R.","Cation exchange, dehydration and calcination in clinoptilolite: in situ X-ray diffraction and computer modelling","J. Phys. Chem. B","2003","107","","942","951","","","","","","","","","","","","","","","","","","","","","","has coordinates","158916","2020-10-21","18:00:00",""
"1532907","17.17","","17.68","","7.456","","90","","113.27","","90","","2079.27","","","","","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","Cs6 (Al6 Si30 O72)","","- Al6 Cs6 O72 Si30 -","- Al6 Cs6.004 O72 Si30 -","- Al6 Cs6.004 O72 Si30 -","1","0.125","","Johnson, M.; O'Connor, D.; Barnes, P.; Owens, S.L.; Stephenson, R.; Catlow, C.R.A.; Sankar, G.; Teat, S.J.; Bell, R.","Cation exchange, dehydration and calcination in clinoptilolite: in situ X-ray diffraction and computer modelling","J. Phys. Chem. B","2003","107","","942","951","","","","","","","","","","","","","","","","","","","","","","has coordinates","158918","2020-10-21","18:00:00",""
"1532909","17.403","","18.012","","7.435","","90","","113.812","","90","","2132.2","","","","","","","","","","","","","5","C 1 2/m 1","-C 2y","12","","Na8 (Al6 Si30 O72) (H2 O)9.04","","- Al6 H18.08 Na8 O81.04 Si30 -","- Al6 Na8 O81.036 Si30 -","- Al6 Na8 O81.036 Si30 -","1","0.125","","Johnson, M.; Catlow, C.R.A.; O'Connor, D.; Barnes, P.; Owens, S.L.; Bell, R.; Sankar, G.; Teat, S.J.; Stephenson, R.","Cation exchange, dehydration and calcination in clinoptilolite: in situ X-ray diffraction and computer modelling","J. Phys. Chem. B","2003","107","","942","951","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1532910","16.945","","16.876","","7.369","","90","","114.898","","90","","1911.42","","","","","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","Na6 (Al6 Si30 O72)","","- Al6 Na6 O72 Si30 -","- Al6 Na5.996 O72 Si30 -","- Al6 Na5.996 O72 Si30 -","1","0.125","","Johnson, M.; O'Connor, D.; Bell, R.; Barnes, P.; Catlow, C.R.A.; Sankar, G.; Owens, S.L.; Teat, S.J.; Stephenson, R.","Cation exchange, dehydration and calcination in clinoptilolite: in situ X-ray diffraction and computer modelling","J. Phys. Chem. B","2003","107","","942","951","","","","","","","","","","","","","","","","","","","","","","has coordinates","158922","2020-10-21","18:00:00",""
"1533064","9.374","","9.374","","6.8826","","90","","90","","120","","523.761","","","","","","","","","","","","","4","P 63/m","-P 6c","176","","Ca5 (P O4)3 ((O H)0.2 F0.8)","","- Ca5 F0.4 O12.1 P3 -","- Ca5 F0.8 O12.2 P3 -","- Ca10 F1.6 O24.4 P6 -","2","0.166667","","Rodriguez-Lorenzo, L.M.; Gross, K.A.; Hart, J.N.","Structural and chemical analysis of well-crystallized hydroxyfluorapatites","J. Phys. Chem. B","2003","107","","8316","8320","","","","","","","","","","","","","","","","","","","","","","has coordinates","159148","2020-10-21","18:00:00",""
"1533645","24.861","","24.861","","24.861","","90","","90","","90","","15365.8","","","","","","","","","","","","","5","F d -3 m :2","-F 4vw 2vw 3","227","","(Cd46 Al92 Si100 O384) I89.5","","- Al92 Cd46 I89.5 O384 Si100 -","- Al92.0064 Cd46 I89.488 O384 Si99.9936 -","- Al92.0064 Cd46 I89.488 O384 Si99.9936 -","1","0.00520833","","Song Mee Kyung; Choi Eunyoung; Kim Yang; Seff, K.","Disproportionation of an element in a zeolite. II. Crystal structure of an iodine sorption complex of dehydrated fully Cd(2+)-exchanged zeolite X containing n-I5(-) as I(-) - I3(+) - I(-) and square cyclo-I4(2+)","J. Phys. Chem. B","2003","107","","10709","10714","","","","","","","","","","","","","","","","","","","","","","has coordinates","159908","2020-10-21","18:00:00",""
"1533756","24.942","","24.942","","24.942","","90","","90","","90","","15516.5","","","","","","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","In66 (Al92 Si100 O384)","","- Al92 In66 O384 Si100 -","- Al92.0064 In66 O384 Si99.9936 -","- Al92.0064 In66 O384 Si99.9936 -","1","0.00520833","","Heo Nam Ho; Park Jong Sam; Lim Woo Taik; Kim Young Joo; Seff, K.; Jung Sung Wook","Spatially ordered quantum dot array of indium nanoclusters in fully indium-exchanged zeolite X","J. Phys. Chem. B","2003","107","","1120","1128","","","","","","","","","","","","","","","","","","","","","","has coordinates","160028","2020-10-21","18:00:00",""
"1533966","18.112","","20.475","","7.523","","90","","90","","90","","2789.85","","","","","","","","","","","","","5","C m c m","-C 2c 2","63","","Na7.45 (Al7.76 Si40.24 O96) (H2 O)32","","- Al7.76 H64 Na7.45 O128 Si40.24 -","- Al7.752 Na7.4504 O128 Si40.248 -","- Al7.752 Na7.4504 O128 Si40.248 -","1","0.0625","","Kato, M.; Itabashi, K.; Matsumoto, A.; Tsutsumi, K.","Characteristics of MOR-framework zeolites synthesized in fluoride-containing media and related ordered distribution of Al atoms in the framework","J. Phys. Chem. B","2003","107","","1788","1797","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1533968","18.108","","20.428","","7.504","","90","","90","","90","","2775.81","","","","","","","","","","","","","5","C m c m","-C 2c 2","63","","Na5.33 (Al5.55 Si42.45 O96) (H2 O)32","","- Al5.55 H64 Na5.33 O128 Si42.45 -","- Al5.496 Na5.3304 O128 Si42.504 -","- Al5.496 Na5.3304 O128 Si42.504 -","1","0.0625","","Kato, M.; Itabashi, K.; Tsutsumi, K.; Matsumoto, A.","Characteristics of MOR-framework zeolites synthesized in fluoride-containing media and related ordered distribution of Al atoms in the framework","J. Phys. Chem. B","2003","107","","1788","1797","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1533970","18.108","","20.428","","7.504","","90","","90","","90","","2775.81","","","","","","","","","","","","","5","C m c m","-C 2c 2","63","","Na4.67 (Al4.96 Si43.04 O96) (H2 O)32","","- Al4.96 H64 Na4.67 O128 Si43.04 -","- Al4.96 Na4.6704 O128 Si43.04 -","- Al4.96 Na4.6704 O128 Si43.04 -","1","0.0625","","Kato, M.; Itabashi, K.; Matsumoto, A.; Tsutsumi, K.","Characteristics of MOR-framework zeolites synthesized in fluoride-containing media and related ordered distribution of Al atoms in the framework","J. Phys. Chem. B","2003","107","","1788","1797","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"9012733","17.103","","17.103","","17.103","","90","","90","","90","","5002.84","","","","7","","","","","","","","","2","F d -3 m :2","-F 4vw 2vw 3","227","Tetrahydrofuran deuterate","","","- D2 O -","- D2 O -","- D272 O136 -","136","0.708333","","Jones, C. Y.; Marshall, S. L.; Chakoumakos, B. C.; Rawn, C. J.; Ishii, Y.","Structure and thermal expansivity of tetrahydrofuran deuterate determined by neutron powder diffraction Sample: T = 7 K, host lattice Note: y(D7) corrected","Journal of Physical Chemistry B","2003","107","","6026","6031","10.1021/jp020513n","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:48",""
"9012734","17.109","","17.109","","17.109","","90","","90","","90","","5008.11","","","","75","","","","","","","","","2","F d -3 m :2","-F 4vw 2vw 3","227","Tetrahydrofuran deuterate","","","- D2 O -","- D2 O -","- D272 O136 -","136","0.708333","","Jones, C. Y.; Marshall, S. L.; Chakoumakos, B. C.; Rawn, C. J.; Ishii, Y.","Structure and thermal expansivity of tetrahydrofuran deuterate determined by neutron powder diffraction Sample: T = 75 K, host lattice","Journal of Physical Chemistry B","2003","107","","6026","6031","10.1021/jp020513n","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:48",""
"9012735","17.15","","17.15","","17.15","","90","","90","","90","","5044.2","","","","140","","","","","","","","","2","F d -3 m :2","-F 4vw 2vw 3","227","Tetrahydrofuran deuterate","","","- D2 O -","- D2 O -","- D272 O136 -","136","0.708333","","Jones, C. Y.; Marshall, S. L.; Chakoumakos, B. C.; Rawn, C. J.; Ishii, Y.","Structure and thermal expansivity of tetrahydrofuran deuterate determined by neutron powder diffraction Sample: T = 140 K, host lattice","Journal of Physical Chemistry B","2003","107","","6026","6031","10.1021/jp020513n","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:48",""
"9012736","17.198","","17.198","","17.198","","90","","90","","90","","5086.67","","","","205","","","","","","","","","2","F d -3 m :2","-F 4vw 2vw 3","227","Tetrahydrofuran deuterate","","","- D2 O -","- D2 O -","- D272 O136 -","136","0.708333","","Jones, C. Y.; Marshall, S. L.; Chakoumakos, B. C.; Rawn, C. J.; Ishii, Y.","Structure and thermal expansivity of tetrahydrofuran deuterate determined by neutron powder diffraction Sample: T = 205 K, host lattice","Journal of Physical Chemistry B","2003","107","","6026","6031","10.1021/jp020513n","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:48",""
"9012737","17.262","","17.262","","17.262","","90","","90","","90","","5143.67","","","","265","","","","","","","","","2","F d -3 m :2","-F 4vw 2vw 3","227","Tetrahydrofuran deuterate","","","- D2 O -","- D2 O -","- D272 O136 -","136","0.708333","","Jones, C. Y.; Marshall, S. L.; Chakoumakos, B. C.; Rawn, C. J.; Ishii, Y.","Structure and thermal expansivity of tetrahydrofuran deuterate determined by neutron powder diffraction Sample: T = 265 K, host lattice","Journal of Physical Chemistry B","2003","107","","6026","6031","10.1021/jp020513n","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:48",""
"9012738","17.103","","17.103","","17.103","","90","","90","","90","","5002.84","","","","7","","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","","Hydrate - tetrahydrofuran","- C0.333 H0.667 O0.083 -","- C0.33332 H0.66665 O0.08333 -","- C31.9987 H63.9984 O7.99968 -","96","0.5","","Jones, C. Y.; Marshall, S. L.; Chakoumakos, B. C.; Rawn, C. J.; Ishii, Y.","Structure and thermal expansivity of tetrahydrofuran deuterate determined by neutron powder diffraction Sample: cell T = 7 K, positions T = 5 K, guest molecule Note: occupancies of C11 and H14 switched to reproduce reported formula","Journal of Physical Chemistry B","2003","107","","6026","6031","10.1021/jp020513n","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:48",""