#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/70/1007079.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_1007079 loop_ _publ_author_name 'Tranqui, D' 'Durif, A' 'Guitel, J C' 'Averbuch-Pouchot, M T' _publ_section_title ; Structure cristalline des composes du type N H~4~ M(II) P O~4~ (H~2~ O) ; _journal_coden_ASTM BSCFAS _journal_name_full ; Bulletin de la Societe Chimique de France (Vol=Year) ; _journal_page_first 1759 _journal_page_last 1760 _journal_volume 1968 _journal_year 1968 _chemical_formula_structural 'N H4 Co P O4 H2 O' _chemical_formula_sum 'Co H6 N O5 P' _chemical_name_systematic 'Ammonium cobalt phosphate hydrate' _space_group_IT_number 31 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 31 _symmetry_space_group_name_Hall 'P 2ac -2' _symmetry_space_group_name_H-M 'P m n 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 5.55 _cell_length_b 8.85 _cell_length_c 4.805 _cell_volume 236.0 _[local]_cod_chemical_formula_sum_orig 'H6 Co N O5 P' _cod_database_code 1007079 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,z 1/2-x,-y,1/2+z 1/2+x,-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 N1 N3- 2 a 0. 0.5390(66) 0.659(14) 1. 4 d Co1 Co2+ 2 a 0. -0.024(1) 0.546 1. 0 d P1 P5+ 2 a 0. 0.1846(24) 0.1380(41) 1. 0 d O1 O2- 2 a 0. 0.1580(52) -0.169(11) 1. 0 d O2 O2- 2 a 0. 0.3522(48) 0.169(10) 1. 0 d O3 O2- 4 b 0.2300(84) 0.120(2) 0.2890(68) 1. 0 d O4 O2- 2 a 0. -0.179(6) 0.2330(96) 1. 2 d loop_ _atom_type_symbol _atom_type_oxidation_number N3- -3.000 Co2+ 2.000 P5+ 5.000 O2- -2.000 H1+ 1.000