#------------------------------------------------------------------------------ #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176429 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/13/7221356.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_7221356 loop_ _publ_author_name 'Krebs, B.' 'Hein, M.' _publ_section_title ; Solvatisierte Halogenochalkogen(IV)saeuren, I Darstellung und Struktur des Hexabromoselen(IV)saeure-Hydrats (H5 O2)2 Se Br6 (H2 O)4 ; _journal_name_full ; Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (33,1978-41,1986) ; _journal_page_first 1666 _journal_page_last 1670 _journal_volume 34 _journal_year 1979 _chemical_formula_sum 'Br6 H18 O8 Se' _chemical_name_systematic '(H5 O2)2 Se Br6 (H2 O)4' _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90 _cell_angle_beta 104.11 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 10.394 _cell_length_b 10.288 _cell_length_c 8.366 _cell_volume 867.615 _citation_journal_id_ASTM ZNBAD2 _cod_data_source_file Krebs_ZNBAD2_1979_853.cif _cod_data_source_block H18Br6O8Se1 _cod_original_cell_volume 867.6147 _cod_original_formula_sum 'H18 Br6 O8 Se1' _cod_database_code 7221356 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,-z -x,-y,-z x,-y,z x+1/2,y+1/2,z -x+1/2,y+1/2,-z -x+1/2,-y+1/2,-z x+1/2,-y+1/2,z 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 Br1 Br-1 0.0433 0 0.3169 1 0.0 Br2 Br-1 0.2506 0 0.0231 1 0.0 Br3 Br-1 0 0.2482 0 1 0.0 O1 O-2 0.3123 0.2488 0.3025 1 0.0 Se1 Se+4 0 0 0 1 0.0 O2 O-2 0.1181 0.3762 0.4138 1 0.0