#------------------------------------------------------------------------------ #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176429 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/03/12/4031253.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_4031253 loop_ _publ_author_name 'Lai Zhuzhi' 'Fu Ruibiao' 'Hu Shengmin' 'Wu Xintao' _publ_section_title ; Syntheses, crystal structures, thermal stabilities, and magnetic and luminescent properties of 3D heterometal phosphonates: Na M [O3 P C H (O H) C O2] (M = Mn, Fe, Co, Zn) ; _journal_name_full 'European Journal of Inorganic Chemistry' _journal_page_first 5439 _journal_page_last 5446 _journal_volume 2007 _journal_year 2007 _chemical_formula_sum 'C2 H2 Co Na O6 P' _chemical_name_systematic 'Na Co (O3 P C H (O H) C O2)' _space_group_IT_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 10.1998 _cell_length_b 9.689 _cell_length_c 10.7943 _cell_volume 1066.756 _citation_journal_id_ASTM EJICFO _cod_data_source_file LaiZhuzhi_EJICFO_2007_1429.cif _cod_data_source_block C2H2Co1Na1O6P1 _cod_original_formula_sum 'C2 H2 Co1 Na1 O6 P1' _cod_database_code 4031253 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,-y,z+1/2 x+1/2,-y+1/2,-z -x,y+1/2,-z+1/2 -x,-y,-z x-1/2,y,-z-1/2 -x-1/2,y-1/2,z x,-y-1/2,z-1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Co1 Co+2 0.18042 0.58398 -0.10833 1 0.0 H2 H-1 0.073 0.237 0.251 1 0.0 O4 O-2 0.2619 0.2802 0.2366 1 0.0 O6 O-2 0.3188 0.4789 -0.2197 1 0.0 O5 O-2 0.0281 0.5164 -0.2322 1 0.0 H1 H+1 0.28 0.195 0.247 1 0.0 O3 O-2 0.1689 0.4023 -0.0149 1 0.0 C2 C+2 -0.0888 0.5548 -0.2425 1 0.0 O1 O-2 0.1477 0.1412 -0.0027 1 0.0 Na1 Na+1 0.37568 0.41632 0.07217 1 0.0 C1 C+4 0.1248 0.2978 0.2073 1 0.0 O2 O-2 -0.054 0.2869 0.0238 1 0.0 P1 P+3 0.09469 0.28105 0.03971 1 0.0