#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/84/1008480.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_1008480 _chemical_name_systematic ; Dicadmium disodium cyclo-hexaphosphate 14-hydrate ; _chemical_formula_structural 'Cd2 Na2 (P6 O18) (H2 O)14' _chemical_formula_sum 'Cd2 H28 Na2 O32 P6' _[local]_cod_chemical_formula_sum_orig 'H28 Cd2 Na2 O32 P6' _publ_section_title ; Crystal chemistry of cyclo-hexaphosphates. V. Structure of cadmium sodium cyclo-hexaphosphate tetradecahydrate ; loop_ _publ_author_name 'Averbuch-Pouchot, M T' _journal_name_full 'Acta Crystallographica C (39,1983-)' _journal_coden_ASTM ACSCEE _journal_volume 46 _journal_year 1990 _journal_page_first 10 _journal_page_last 13 _cell_length_a 7.709(1) _cell_length_b 11.028(6) _cell_length_c 9.231(2) _cell_angle_alpha 108.25(5) _cell_angle_beta 110.06(5) _cell_angle_gamma 79.77(5) _cell_volume 697.9 _cell_formula_units_Z 1 _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' loop_ _atom_type_symbol _atom_type_oxidation_number Na1+ 1.000 Cd2+ 2.000 P5+ 5.000 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 Na1 Na1+ 1 g 0. 0.5 0.5 1. 0 d Na2 Na1+ 2 i 0.59041(1) 0.39358(3) 0.63315(4) 0.5 0 d Cd1 Cd2+ 2 i 0.59041(1) 0.39358(3) 0.63315(4) 0.5 0 d Cd2 Cd2+ 1 a 0. 0. 0. 1. 0 d P1 P5+ 2 i 0.84896(7) 0.80190(5) 0.14057(6) 1. 0 d P2 P5+ 2 i 0.95844(8) 0.20697(5) 0.53099(6) 1. 0 d P3 P5+ 2 i 0.70780(7) 0.07088(5) 0.23180(6) 1. 0 d O1 O2- 2 i 0.2407(2) 0.3167(2) 0.8917(2) 1. 0 d O2 O2- 2 i 0.0769(2) 0.1831(2) -0.0181(2) 1. 0 d O3 O2- 2 i 0.3007(2) 0.0808(1) 0.8205(2) 1. 0 d O4 O2- 2 i -0.0159(2) 0.1754(2) 0.6959(2) 1. 0 d O5 O2- 2 i 0.1526(3) 0.6678(2) 0.4698(2) 1. 0 d O6 O2- 2 i 0.1379(2) 0.1887(2) 0.4980(2) 1. 0 d O7 O2- 2 i 0.8332(2) 0.0916(2) 0.4148(2) 1. 0 d O8 O2- 2 i 0.1899(2) 0.8905(2) 0.8565(2) 1. 0 d O9 O2- 2 i 0.5179(2) 0.1308(2) 0.2210(2) 1. 0 d O10 O2- 2 i 0.6284(3) 0.3279(2) 0.0486(2) 1. 2 d O11 O2- 2 i 0.5350(3) 0.1945(2) 0.6327(3) 1. 2 d O12 O2- 2 i 0.2193(3) 0.5607(2) 0.1080(2) 1. 2 d O13 O2- 2 i 0.6952(3) 0.5446(2) 0.3075(2) 1. 2 d O14 O2- 2 i 0.7568(2) 0.9819(2) 0.7602(2) 1. 2 d O15 O2- 2 i 0.4231(3) 0.3831(2) 0.3631(2) 1. 2 d O16 O2- 2 i 0.9488(5) 0.5980(4) 0.7600(5) 0.5 2 d O17 O2- 2 i 0.0721(5) 0.3402(3) 0.2854(4) 0.5 2 d H1 H1+ 2 i 0.682(6) 0.263(4) 0.069(5) 1. 0 d H2 H1+ 2 i 0.540(6) 0.319(4) 0.010(5) 1. 0 d H3 H1+ 2 i 0.397(5) 0.860(4) 0.317(5) 1. 0 d H4 H1+ 2 i 0.553(6) 0.822(4) 0.392(5) 1. 0 d H5 H1+ 2 i 0.775(6) 0.514(4) 0.950(5) 1. 0 d H6 H1+ 2 i 0.761(5) 0.399(4) 0.932(5) 1. 0 d H7 H1+ 2 i 0.685(5) 0.483(4) 0.244(5) 1. 0 d H8 H1+ 2 i 0.287(5) 0.400(4) 0.723(4) 1. 0 d H9 H1+ 2 i 0.216(5) 0.071(4) 0.323(5) 1. 0 d H10 H1+ 2 i 0.313(6) 0.053(4) 0.231(5) 1. 0 d H11 H1+ 2 i 0.469(6) 0.308(4) 0.313(5) 1. 0 d H12 H1+ 2 i 0.327(6) 0.374(4) 0.342(5) 1. 0 d H13 H1+ 2 i 0.98(1) 0.531(8) 0.80(1) 0.5 0 d H14 H1+ 2 i 0.958(6) 0.680(4) 0.825(5) 1. 0 d H15 H1+ 2 i 0.91(1) 0.717(8) 0.677(9) 0.5 0 d _refine_ls_R_factor_all 0.019 _cod_database_code 1008480