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#------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # https://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4343748 loop_ _publ_author_name 'Buser, H.J.' 'Schwarzenbach, D.' 'Petter, W.' 'Ludi, A.' _publ_section_title ; The crystal structure of Prussian Blue: Fe4 (Fe (C N)6)3 . x(H2 O) ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 2704 _journal_page_last 2709 _journal_volume 16 _journal_year 1977 _chemical_formula_sum 'C18 H28 Fe7 N18 O14' _chemical_name_systematic 'Fe4 (Fe (C N)6)3 (H2 O)14' _space_group_IT_number 221 _symmetry_space_group_name_Hall '-P 4 2 3' _symmetry_space_group_name_H-M 'P m -3 m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _cell_length_a 10.166 _cell_length_b 10.166 _cell_length_c 10.166 _cell_volume 1050.631 _citation_journal_id_ASTM INOCAJ _cod_data_source_file Buser_INOCAJ_1977_745.cif _cod_data_source_block C18H28Fe7N18O14 _cod_database_code 4343748 loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,x,z -x,-y,z y,-x,z x,-y,-z y,x,-z -x,y,-z -y,-x,-z z,x,y -x,z,y -z,-x,y x,-z,y z,-x,-y x,z,-y -z,x,-y -x,-z,-y y,z,x y,-z,-x z,y,-x -y,z,-x -z,-y,-x -y,-z,x z,-y,x -z,y,x -x,-y,-z y,-x,-z x,y,-z -y,x,-z -x,y,z -y,-x,z x,-y,z y,x,z -z,-x,-y x,-z,-y z,x,-y -x,z,-y -z,x,y -x,-z,y z,-x,y x,z,y -y,-z,-x -y,z,x -z,-y,x y,-z,x z,y,x y,z,-x -z,y,-x z,-y,-x 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 O2 O-2 0.21 0.5 0.5 0.733 0.0 O4 O-2 0.2608 0.2608 0.2608 1 0.0 Fe4 Fe+2 0.5 0 0 0.911 0.0 C1 C+2 0.3108 0 0 0.911 0.0 C3 C+2 0.1887 0.5 0 0.911 0.0 O3 O-2 0.29 0.5 0 0.089 0.0 O1 O-2 0.21 0 0 0.089 0.0 Fe2 Fe+3 0 0.5 0.5 1 0.0 Fe3 Fe+2 0.5 0.5 0.5 0.267 0.0 Fe1 Fe+3 0 0 0 1 0.0 N2 N-3 0.2005 0.5 0.5 0.267 0.0 N3 N-3 0.2995 0.5 0 0.911 0.0 C2 C+2 0.3108 0.5 0.5 0.267 0.0 N1 N-3 0.2005 0 0 0.911 0.0 |
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