#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/72/1007200.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_1007200 loop_ _publ_author_name 'Averbuch-Pouchot, M T' 'Durif, A' _publ_section_title ; Structure of nonasilver sodium cyclooctaphosphate dinitrate tetrahydrate: Ag~9~NaP~8~O~24~(NO~3~)~2~ . 4H~2~O ; _journal_coden_ASTM ACSCEE _journal_name_full 'Acta Crystallographica C (39,1983-)' _journal_page_first 1173 _journal_page_last 1176 _journal_volume 48 _journal_year 1992 _chemical_formula_structural 'Ag9 Na (P8 O24) (N O3)2 (H2 O)4' _chemical_formula_sum 'Ag9 H8 N2 Na O34 P8' _chemical_name_systematic ; Nonasilver sodium cyclo-octaphosphate bis(nitrate) tetrahydrate ; _space_group_IT_number 63 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 63 _symmetry_space_group_name_Hall '-C 2c 2' _symmetry_space_group_name_H-M 'C m c m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 17.254(5) _cell_length_b 7.543(1) _cell_length_c 23.465(5) _cell_volume 3053.9 _refine_ls_R_factor_all 0.044 _cod_original_formula_sum 'H8 Ag9 N2 Na O34 P8' _cod_database_code 1007200 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,-y,-z x,y,1/2-z x,-y,1/2+z -x,-y,-z -x,y,z -x,-y,1/2+z -x,y,1/2-z 1/2+x,1/2+y,z 1/2+x,1/2-y,-z 1/2+x,1/2+y,1/2-z 1/2+x,1/2-y,1/2+z 1/2-x,1/2-y,-z 1/2-x,1/2+y,z 1/2-x,1/2-y,1/2+z 1/2-x,1/2+y,1/2-z 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 Ag1 Ag1+ 8 f 0. 0.3385(1) 0.03390(4) 1. 0 d Ag2 Ag1+ 16 h 0.21658(5) 0.3718(1) 0.14692(3) 1. 0 d Ag3 Ag1+ 8 g 0.38723(8) 0.2476(2) 0.25 1. 0 d Ag4 Ag1+ 8 e 0.3160(1) 0. 0. 0.5 0 d Na1 Na1+ 8 e 0.3160(1) 0. 0. 0.5 0 d P1 P5+ 16 h 0.1376(1) 0.0385(3) 0.43819(8) 1. 0 d P2 P5+ 16 h 0.4160(1) 0.2084(2) 0.38980(7) 1. 0 d O1 O2- 16 h 0.1192(4) 0.2272(8) 0.0765(2) 1. 0 d O2 O2- 8 e 0.1012(4) 0. 0. 1. 0 d O3 O2- 16 h 0.4166(3) 0.4188(7) 0.3990(2) 1. 0 d O4 O2- 16 h 0.2816(3) 0.4734(9) 0.0650(2) 1. 0 d O5 O2- 16 h 0.4128(4) 0.1185(8) 0.0533(2) 1. 0 d O6 O2- 16 h 0.3582(4) 0.1593(8) 0.1541(2) 1. 0 d O7 O2- 8 f 0.5 0.1843(9) 0.3612(3) 1. 0 d N1 N5+ 8 g 0.1828(6) 0.152(1) 0.25 1. 0 d O8 O2- 8 g 0.2096(8) 0.305(2) 0.25 1. 0 d O9 O2- 16 h 0.1701(5) 0.077(1) 0.2043(3) 1. 0 d O10 O2- 8 f 0. 0.239(1) 0.1692(4) 1. 2 d O11 O2- 4 c 0. 0.958(2) 0.25 1. 2 d O12 O2- 4 c 0. 0.522(2) 0.25 1. 2 d loop_ _atom_type_symbol _atom_type_oxidation_number Ag1+ 1.000 Na1+ 1.000 P5+ 5.000 O2- -2.000 N5+ 5.000 H1+ 1.000