#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1008010.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1008010 _chemical_name_systematic 'Aquaoxonium dodecatungstophosphate' _chemical_formula_structural '(H5 O2)3 P W12 O40' _chemical_formula_sum 'H15 O46 P W12' _publ_section_title ; Dodecatungstophosphoric acid hexahydrate, (H~5~ O~2~)~3~ (P W~12~ O~40~), the true structure of Keggin's 'pentahydrate' from single crystal X-ray and neutron diffraction data ; loop_ _publ_author_name 'Brown, G M' 'Noe-Spirlet, M R' 'Busing, W R' 'Levy, H A' _journal_name_full 'Acta Crystallographica B (24,1968-38,1982)' _journal_coden_ASTM ACBCAR _journal_volume 33 _journal_year 1977 _journal_page_first 1038 _journal_page_last 1046 _cell_length_a 12.506(5) _cell_length_b 12.506(5) _cell_length_c 12.506(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1955.9 _cell_formula_units_Z 2 _exptl_crystal_density_meas 5.53 _symmetry_space_group_name_H-M 'P n -3 m Z' _symmetry_Int_Tables_number 224 _symmetry_cell_setting cubic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 'x,1/2-y,1/2-z' '1/2-x,y,1/2-z' '1/2-x,1/2-y,z' 'x,z,y' 'x,1/2-z,1/2-y' '1/2-x,z,1/2-y' '1/2-x,1/2-z,y' 'y,z,x' '1/2-y,1/2-z,x' 'y,1/2-z,1/2-x' '1/2-y,z,1/2-x' 'z,y,x' '1/2-z,1/2-y,x' 'z,1/2-y,1/2-x' '1/2-z,y,1/2-x' 'z,x,y' '1/2-z,x,1/2-y' '1/2-z,1/2-x,y' 'z,1/2-x,1/2-y' 'y,x,z' '1/2-y,x,1/2-z' '1/2-y,1/2-x,z' 'y,1/2-x,1/2-z' '-x,-y,-z' '-x,1/2+y,1/2+z' '1/2+x,-y,1/2+z' '1/2+x,1/2+y,-z' '-x,-z,-y' '-x,1/2+z,1/2+y' '1/2+x,-z,1/2+y' '1/2+x,1/2+z,-y' '-y,-z,-x' '1/2+y,1/2+z,-x' '-y,1/2+z,1/2+x' '1/2+y,-z,1/2+x' '-z,-y,-x' '1/2+z,1/2+y,-x' '-z,1/2+y,1/2+x' '1/2+z,-y,1/2+x' '-z,-x,-y' '1/2+z,-x,1/2+y' '1/2+z,1/2+x,-y' '-z,1/2+x,1/2+y' '-y,-x,-z' '1/2+y,-x,1/2+z' '1/2+y,1/2+x,-z' '-y,1/2+x,1/2+z' loop_ _atom_type_symbol _atom_type_oxidation_number P5+ 5.000 W6+ 6.000 O2- -2.000 H1+ 1.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag P1 P5+ 2 a 0.75 0.75 0.75 1. 0 d W1 W6+ 24 k 0.75822(7) 0.95688(4) 0.95688(4) 1. 0 d O1 O2- 8 e 0.82273(5) 0.82273(5) 0.82273(5) 1. 0 d O2 O2- 24 k 0.65683(4) 0.84317 0.99316(6) 1. 0 d O3 O2- 24 k 0.87155(4) 0.87155(4) 0.02447(6) 1. 0 d O4 O2- 24 k 0.73276(8) 0.05441(5) 0.05441(5) 1. 0 d O5 O2- 24 h 0.75 0.15248(19) 0.25 0.5 0 d H1 H1+ 48 l 0.74525(24) 0.11259(25) 0.18288(23) 0.5 0 d H2 H1+ 6 d 0.75 0.25 0.25 1. 0 d loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 P1 0.0115(4) 0. 0. 0.0115(4) 0. 0.0115(4) W1 0.0207(3) -0.0002(2) -0.0002(2) 0.0173(2) -0.0058(3) 0.0173(2) O1 0.0155(2) -0.001(2) -0.001(2) 0.0155(2) -0.001(2) 0.0155(2) O2 0.0228(2) -0.0023(2) 0.0009(2) 0.0228(2) -0.0009(2) 0.0189(3) O3 0.0249(2) 0.0004(2) -0.0036(2) 0.0249(2) -0.0036(2) 0.0178(3) O4 0.0375(4) 0.0013(2) 0.0013(2) 0.0285(2) -0.0149(3) 0.0285(2) O5 0.0844(17) 0. -0.0008(9) 0.0337(9) 0. 0.0232(9) H1 0.0678(17) 0.0014(11) 0.001(1) 0.0511(15) -0.0081(11) 0.0385(11) H2 0.0449(18) 0. 0. 0.0442(11) 0. 0.0442(11) _refine_ls_R_factor_all 0.046