# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-29T20:34:37+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 'Chemical Physics Letters') 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
"6000687","8.67","","8.81","","12.6","","90","","90","","90","","962.42","","","","","","","","","","Quenched, from high pressure 13 GPa and temperature 670-820 K","Quenched, from high pressure 13 GPa","","1","I m m m","-I 2 2","71","","","","- C60 -","- C120 -","- C120 -","","","","Chernozatonskii, L. A.; Serebryanaya, N. R.; Mavrin, B. N.","The superhard crystalline three-dimensional polymerized C-60 phase. Quenched, from high pressure 13 GPa and temperature 670-820 K","Chemical Physics Letters","2000","316","","199","204","10.1016/S0009-2614(99)01288-9","","","","","","","","","","","","","","","","","","","","","has coordinates","277869","2022-09-15","09:06:00",""
"8000210","24.63409","","24.63409","","24.63409","","90","","90","","90","","14948.9","","","","","","","","","","","","","4","F 2 3","F 2 2 3","196","","K128.08 (Si96.96 Al95.04 O384)","","- Al95.04 K128.08 O384 Si96.96 -","- Al95.04 K128.08 O384 Si96.96 -","- Al95.04 K128.08 O384 Si96.96 -","1","0.0208333","","Ikeda, T.; Kodaira, T.; Ohshima, K.; Izumi, F.; Kamiyama, T.","Neutron powder diffraction study of potassium clusters in zeolite K-LTA","Chemical Physics Letters","2000","318","","93","101","","","","","","","","","","","","","","","","","","","","","","has coordinates","140886","2020-10-21","18:00:00",""
"8000211","6.30245","","6.30245","","6.30245","","90","","90","","90","","250.339","","","","","","","","","","","","","3","F m -3 m","-F 4 2 3","225","","(Sn0.966 Mn0.034) Te","","- Mn0.034 Sn0.966 Te -","- Mn0.0341 Sn0.9659 Te -","- Mn0.1364 Sn3.8636 Te4 -","4","0.0208333","","Iwanowski, R.J.; Paszkowicz, W.; Lawniczak-Jablonska, K.; Heinonen, M.H.; Witkowska, B.; Feldhaus, J.","Mn - Te bond in the rocksalt Sn1-x Mnx Te alloys and octahedral radius of Mn : X-ray absorption- and diffraction study","Chemical Physics Letters","2001","336","","226","233","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"8000213","6.808","","13.491","","7.331","","90","","92.88","","90","","672.478","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Na H2 P O4","","- H2 Na O4 P -","- H2 Na O4 P -","- H16 Na8 O32 P8 -","8","2","","Choudhary, R.N.P.; Nelmes, R.J.; Rouse, K.D.","A room-temperature neutron-diffraction study of Na H2 P O4","Chemical Physics Letters","1981","78","","102","105","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"8000215","9.026","","9.083","","15.077","","90","","90","","90","","1236.06","","","","","","","","","","","","","1","I m m m","-I 2 2","71","","","","- C60 -","- C60 -","- C120 -","2","0.125","","Chen, X.; Yamanaka, S.","Single-crystal X-ray structural refinement of the ""tetragonal"" C60 polymer","Chemical Physics Letters","2002","360","","501","508","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"8000216","9.175","","9.175","","24.568","","90","","90","","120","","1791.07","","","","","","","","","","","","","1","R -3 m :H","-R 3 2""","166","","","","- C60 -","- C60 -","- C180 -","3","0.0833333","","Chen, X.; Yasukawa, M.; Yamanaka, S.; Sako, K.; Inoue, Y.","First single-crystal X-ray structural refinement of the rhombohedral C60 polymer","Chemical Physics Letters","2002","356","","291","297","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"8000218","10.339","","5.567","","6.643","","90","","90","","90","","382.353","","","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","Li2 I (O H)","","- H I Li2 O -","- H I Li2 O -","- H4 I4 Li8 O4 -","4","0.5","","Gajewski, G.; Mierzwicki, K.; Latajka, Z.","Crystal structure and bonding properties of Li2 I (O H)","Chemical Physics Letters","2003","369","","139","144","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"8000219","9.064","","9.064","","15.039","","90","","90","","90","","1235.55","","","","","","","","","","","","","1","P 42/m m c","-P 4c 2","131","","","","- C60 -","- C60 -","- C120 -","2","0.125","","Narymbetov, B.Zh.; Agafonov, V.; Ceolin, R.; Davydov, V.A.; Kashevarova, L.S.; Dzyabchenko, A.V.; Rakhmanina, A.V.; Kulakov, V.I.","The crystal structure of the 2D polymerized tetragonal phase of C60","Chemical Physics Letters","2003","367","","157","162","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"8000220","5.5587","","5.5587","","13.629","","90","","90","","120","","364.704","","","","","","","","","","","","","6","R -3 c :H","-R 3 2""c","167","","(La0.8 Sr0.2) (Ga0.8 Mg0.15 Co0.05) O2.8","","- Co0.05 Ga0.8 La0.8 Mg0.15 O2.8 Sr0.2 -","- Co0.05 Ga0.8 La0.8 Mg0.15 O2.7999 Sr0.2 -","- Co0.3 Ga4.8 La4.8 Mg0.9 O16.7994 Sr1.2 -","6","0.166667","","Yashima, M.; Nomura, K.; Kageyama, H.; Adachi, K.; Chitose, N.; Miyazaki, Y.","Conduction path and disorder in the fast oxide-ion conductor (La0.8 Sr0.2) (Ga0.8 Mg0.15 Co0.05) O2.8","Chemical Physics Letters","2003","380","","391","396","","","","","","","","","","","","","","","","","","","","","","has coordinates","159402","2020-10-21","18:00:00",""
"8000221","3.9618","","3.9618","","3.9618","","90","","90","","90","","62.184","","","","","","","","","","","","","6","P m -3 m","-P 4 2 3","221","","(La0.8 Sr0.2) (Ga0.8 Mg0.15 Co0.05) O2.8","","- Co0.05 Ga0.8 La0.8 Mg0.15 O2.8 Sr0.2 -","- Co0.05 Ga0.8 La0.8 Mg0.15 O2.7999 Sr0.2 -","- Co0.05 Ga0.8 La0.8 Mg0.15 O2.7999 Sr0.2 -","1","0.0208333","","Yashima, M.; Nomura, K.; Miyazaki, Y.; Kageyama, H.; Adachi, K.; Chitose, N.","Conduction path and disorder in the fast oxide-ion conductor (La0.8 Sr0.2) (Ga0.8 Mg0.15 Co0.05) O2.8","Chemical Physics Letters","2003","380","","391","396","","","","","","","","","","","","","","","","","","","","","","has coordinates","159403","2020-10-21","18:00:00",""
"8000229","18.5264","0.001","17.9056","0.001","8.901","0.0005","90","","114.856","0.001","90","","2679.2","0.3","298","2","298","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","hexa-aqua-nickel(II) bis(1,3-diethyl-2-thiobarbiturate) dihydrate","","- C16 H38 N4 Ni O12 S2 -","- C16 H38 N4 Ni O12 S2 -","- C64 H152 N16 Ni4 O48 S8 -","4","0.5","","N.N. Golovnev; M.S. Molokeev; M.K. Lesnikov; V.V. Atuchin","First outer-sphere 1,3-diethyl-2-thiobarbituric compounds [M(H2O)6](1,3-diethyl-2-thiobarbiturate)2*2H2O (M = Co2+, Ni2+): crystal structure, spectroscopic and thermal properties.","Chemical Physics Letters","2016","653","0","54","59","10.1016/j.cplett.2016.04.059","","","0.71073","MoKα","","0.0447","0.0328","","","0.084","0.0895","","","","","","1.034","","","","has coordinates,has Fobs","182260","2020-10-21","18:00:00",""
"8000230","18.5729","0.0013","18.0013","0.0012","8.8812","0.0006","90","","114.882","0.001","90","","2693.7","0.3","298","2","298","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","hexa-aqua-cobalt(II) bis(1,3-diethyl-2-thiobarbiturate) dihydrate","","- C16 H38 Co N4 O12 S2 -","- C16 H38 Co N4 O12 S2 -","- C64 H152 Co4 N16 O48 S8 -","4","0.5","","N.N. Golovnev; M.S. Molokeev; M.K. Lesnikov; V.V. Atuchin","First outer-sphere 1,3-diethyl-2-thiobarbituric compounds [M(H2O)6](1,3-diethyl-2-thiobarbiturate)2*2H2O (M = Co2+, Ni2+): crystal structure, spectroscopic and thermal properties.","Chemical Physics Letters","2016","653","0","54","59","10.1016/j.cplett.2016.04.059","","","0.71073","MoKα","","0.0531","0.0344","","","0.0801","0.0895","","","","","","1.027","","","","has coordinates,has Fobs","182261","2020-10-21","18:00:00",""
"9009850","5.6549","","5.6549","","5.6549","","90","","90","","90","","180.832","","","","1051.15","","","","","","","","","2","F m -3 m","-F 4 2 3","225","","","","- Bi2 O3 -","- Bi2 O3 -","- Bi4 O6 -","2","0.0104167","","Yashima, M.; Ishimura, D.","Crystal structure and disorder of the fast oxide-ion conductor cubic Bi2O3 Note: sample at T = 778 deg C Note: this is called gamma-Bi2O3","Chemical Physics Letters","2003","378","","395","399","10.1016/j.cplett.2003.07.014","","","","","","","","","","","","","","","","","","","","","has coordinates","291735","2024-05-06","08:06:32",""
"9012404","4","","4","","6.53","","90","","90","","120","","90.482","","","","26","","","","","","","","Synthetic","1","P 63/m m c","-P 6c 2c","194","Krypton","","Krypton","- Kr -","- Kr -","- Kr2 -","2","0.0833333","","Sonnenblick, Y.; Alexander, E.; Kalman, Z. H.; Steinberger, I. T.","Hexagonal close packed krypton and xenon Sample: at T = 26 K","Chemical Physics Letters","1977","52","","276","278","10.1016/0009-2614(77)80540-X","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:47",""
"9012405","4.34","","4.34","","7.09","","90","","90","","120","","115.653","","","","26","","","","","","","","Synthetic","1","P 63/m m c","-P 6c 2c","194","Xenon","","Xenon","- Xe -","- Xe -","- Xe2 -","2","0.0833333","","Sonnenblick, Y.; Alexander, E.; Kalman, Z. H.; Steinberger, I. T.","Hexagonal close packed krypton and xenon Sample: at T = 26 K","Chemical Physics Letters","1977","52","","276","278","10.1016/0009-2614(77)80540-X","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:47",""