#------------------------------------------------------------------------------ #$Date: 2022-11-09 12:26:22 +0200 (Wed, 09 Nov 2022) $ #$Revision: 279148 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/52/09/1520970.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_1520970 loop_ _publ_author_name 'Emel'yanov, V.A.' 'Gromilov, S.A.' 'Baidina, I.A.' 'Logvinenko, V.A.' 'Virovets, A.V.' 'Belyaev, A.V.' _publ_section_title ; Synthesis and crystal structure of Na2 (Ru N O Cl2) . 6(H2 O) ; _journal_name_full 'Zhurnal Strukturnoi Khimii (Issue-No. from 1981)' _journal_page_first 1091 _journal_page_last 1100 _journal_volume 40 _journal_year 1999 _chemical_formula_sum 'Cl5 H12 N Na2 O7 Ru' _chemical_name_systematic 'Na2 (Ru (N O) Cl5) (H2 O)6' _space_group_IT_number 43 _symmetry_space_group_name_Hall 'F 2 -2d' _symmetry_space_group_name_H-M 'F d d 2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 16 _cell_length_a 26.74 _cell_length_b 31.581 _cell_length_c 6.918 _cell_volume 5842.085 _citation_journal_id_ASTM ZSTKAI _cod_data_source_file Emelyanov_ZSTKAI_1999_1671.cif _cod_data_source_block H12Cl5N1Na2O7Ru1 _cod_original_cell_volume 5842.084 _cod_original_formula_sum 'H12 Cl5 N1 Na2 O7 Ru1' _cod_database_code 1520970 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,z -x+1/4,y+1/4,z+1/4 x+3/4,-y+3/4,z+1/4 x,y+1/2,z+1/2 -x,-y+1/2,z+1/2 -x+1/4,y+3/4,z+3/4 x+3/4,-y+5/4,z+3/4 x+1/2,y,z+1/2 -x+1/2,-y,z+1/2 -x+3/4,y+1/4,z+3/4 x+5/4,-y+3/4,z+3/4 x+1/2,y+1/2,z -x+1/2,-y+1/2,z -x+3/4,y+3/4,z+1/4 x+5/4,-y+5/4,z+1/4 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 _atom_site_attached_hydrogens Ru1 Ru+2 0.0939 0.1247 0 1 0.0 0 N1 N+3 0.1415 0.1263 0.1716 1 0.0 0 O1 O-2 0.1723 0.1275 0.2785 1 0.0 0 O2 O-2 0.034 0.2914 0.2356 1 0.0 2 O3 O-2 -0.0814 0.2943 -0.0104 1 0.0 2 O4 O-2 0.0353 0.293 0.7486 1 0.0 2 O5 O-2 0.1472 0.2925 0.735 1 0.0 2 O6 O-2 0.2168 0.2154 -0.0334 1 0.0 2 O7 O-2 0.2141 0.2153 0.4346 1 0.0 2 Cl1 Cl-1 0.0326 0.1191 0.2507 1 0.0 0 Cl2 Cl-1 0.0967 0.0498 -0.0218 1 0.0 0 Cl3 Cl-1 0.0302 0.1228 0.7658 1 0.0 0 Cl4 Cl-1 0.0863 0.2001 0.0072 1 0.0 0 Cl5 Cl-1 0.1526 0.1294 0.7435 1 0.0 0 Na1 Na+1 0.0062 0.2501 0.4999 1 0.0 0 Na2 Na+1 0.8423 0.2811 0.2031 1 0.0 0 loop_ _cod_changelog_entry_id _cod_changelog_entry_author _cod_changelog_entry_date _cod_changelog_entry_text 1 'Vaitkus, Antanas' 2022-11-09T12:25:00+02:00 ; Marked attached hydrogen atoms. ;