#------------------------------------------------------------------------------ #$Date: 2015-01-31 11:36:16 +0200 (Sat, 31 Jan 2015) $ #$Revision: 130246 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/51/86/1518607.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_1518607 loop_ _publ_author_name 'Maja Edstrand' _publ_section_title ; On the crystal structure of the antimony oxychloride Sb4O5Cl2 and isomorphous oxybromide ; _journal_name_full 'Acta Chemica Scandinavica' _journal_page_first 178 _journal_page_last 203 _journal_volume 1 _journal_year 1947 _chemical_formula_sum 'Br2 O5 Sb4' _chemical_formula_weight 726.84 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 97.89 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 6.593 _cell_length_b 5.133 _cell_length_c 13.43 _cell_volume 450.194 _diffrn_ambient_temperature 293 _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.5418 _exptl_crystal_density_diffrn 5.362 _[local]_cod_data_source_file Acta-Chem-Scand-1947-1-178-203-2.cif _[local]_cod_data_source_block Sb4O5Br2 _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_database_code 1518607 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Sb1 Sb Uiso 0.174(5) 0.225(5) 0.051(4) 1.000 0.0127 Sb2 Sb Uiso 0.806(5) 0.125(5) 0.203(4) 1.000 0.0127 Br Br Uiso 0.510(10) 0.705(10) 0.118(5) 1.000 0.0127 O1 O Uiso 0.00000 0.50000 0.00000 1.000 0.0127 O2 O Uiso 0.13000 0.37000 0.18700 1.000 0.0127 O3 O Uiso 0.08000 0.04000 0.91600 1.000 0.0127 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Sb1 O2 84.12 . . yes O1 Sb1 O3 86.05 . 1_554 yes O1 Sb1 O3 95.28 . 3_556 yes O2 Sb1 O3 153.63 . 1_554 yes O2 Sb1 O3 80.92 . 3_556 yes O3 Sb1 O3 75.70 1_554 3_556 yes Br Sb2 O2 146.75 1_545 1_655 yes Br Sb2 O2 82.56 1_545 2_645 yes Br Sb2 O3 72.34 1_545 3_656 yes O2 Sb2 O2 107.38 1_655 2_645 yes O2 Sb2 O3 74.46 1_655 3_656 yes O2 Sb2 O3 104.29 2_645 3_656 yes Sb1 O1 Sb1 180.00 . 3_565 yes Sb1 O2 Sb2 96.98 . 1_455 yes Sb1 O2 Sb2 150.89 . 2_655 yes Sb2 O2 Sb2 111.37 1_455 2_655 yes Sb1 O3 Sb1 104.30 1_556 3_556 yes Sb1 O3 Sb2 141.25 1_556 3_656 yes Sb1 O3 Sb2 105.52 3_556 3_656 yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sb1 O1 1.89(3) . yes Sb1 O2 2.0297 . yes Sb1 O3 2.0651 1_554 yes Sb1 O3 2.2483 3_556 yes Sb2 Br 3.03(7) 1_545 yes Sb2 O2 2.5133 1_655 yes Sb2 O2 1.9755 2_645 yes Sb2 O3 2.0411 3_656 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 Sb1 O2 Sb2 86.30 . . 1_455 no O1 Sb1 O2 Sb2 -80.75 . . 2_655 no O3 Sb1 O2 Sb2 17.64 1_554 . 1_455 no O3 Sb1 O2 Sb2 -149.41 1_554 . 2_655 no O3 Sb1 O2 Sb2 -10.02 3_556 . 1_455 no O3 Sb1 O2 Sb2 -177.07 3_556 . 2_655 no O2 Sb1 O3 Sb2 12.75 . 3_556 1_455 no