#------------------------------------------------------------------------------ #$Date: 2020-05-02 08:30:10 +0300 (Sat, 02 May 2020) $ #$Revision: 251393 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/79/1557985.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_1557985 loop_ _publ_author_name 'Boghosian, Soghomon' 'Eriksen, Kim Michael' 'Fehrmann, Rasmus' 'Nielsen, Kurt' _publ_section_title ; Synthesis, Crystal Structure Redetermination and Vibrational Spectra of beta-VOSO4 ; _journal_name_full 'Acta Chemica Scandinavica' _journal_page_first 703 _journal_page_last 708 _journal_paper_doi 10.3891/acta.chem.scand.49-0703 _journal_volume 49 _journal_year 1995 _chemical_formula_sum 'O5 S V' _chemical_formula_weight 163.00 _chemical_name_common ; beta-VOSO4 ; _space_group_IT_number 62 _space_group_name_Hall '-P 2ac 2n' _space_group_name_H-M_alt 'P n m a' _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 62 _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 7.376(3) _cell_length_b 6.269(3) _cell_length_c 7.082(3) _cell_volume 327.5(2) _diffrn_ambient_temperature 292 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 3.536 _exptl_crystal_density_diffrn 3.306 _exptl_crystal_F_000 316 _refine_ls_number_parameters 41 _refine_ls_number_reflns 516 _refine_ls_R_factor_gt 0.0181 _refine_ls_wR_factor_gt 0.0412 _cod_data_source_file Acta-Chem-Scand-1995-49-703.cif _cod_data_source_block 1 _cod_database_code 1557985 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,1/2-z 4 -x,1/2+y,-z 5 -x,-y,-z 6 1/2+x,y,1/2-z 7 1/2-x,1/2+y,1/2+z 8 x,1/2-y,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 _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group V V Uiso 0.16603(4) 0.25000 0.23260(5) 1.000 0.0056(1) . . . . S S Uiso 0.87716(6) 0.25000 0.86808(7) 1.000 0.0053(1) . . . . O1 O Uiso 0.7159(2) 0.25000 0.9905(2) 1.000 0.0107(3) . . . . O2 O Uiso 0.0445(2) 0.25000 0.9806(2) 1.000 0.0114(3) . . . . O3 O Uiso 0.3735(2) 0.25000 0.1677(2) 1.000 0.0105(3) . . . . O4 O Uiso 0.12501(15) 0.56321(17) 0.25629(15) 1.000 0.0099(2) . . . . loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' V V 0.3005 0.5294 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O3 V O4 99.76(3) . . . yes O2 V O3 99.94(7) 1_554 . . yes O3 V O3 178.60(7) . . 3_455 yes O1 V O3 96.09(7) 3_456 . . yes O3 V O4 99.76(3) . . 8_555 yes O2 V O4 90.41(3) 1_554 . . yes O3 V O4 80.19(3) 3_455 . . yes O1 V O4 86.86(3) 3_456 . . yes O4 V O4 160.01(5) . . 8_555 yes O2 V O3 81.46(6) 1_554 . 3_455 yes O1 V O2 163.96(6) 3_456 . 1_554 yes O2 V O4 90.41(3) 1_554 . 8_555 yes O1 V O3 82.50(6) 3_456 . 3_455 yes O3 V O4 80.19(3) 3_455 . 8_555 yes O1 V O4 86.86(3) 3_456 . 8_555 yes O1 S O2 111.07(9) . . 1_655 yes O1 S O4 110.20(6) . . 4_646 yes O1 S O4 110.20(6) . . 5_666 yes O2 S O4 109.58(6) 1_655 . 4_646 yes O2 S O4 109.58(6) 1_655 . 5_666 yes O4 S O4 106.09(8) 4_646 . 5_666 yes V O1 S 136.71(9) 3_556 . . yes V O2 S 149.52(10) 1_556 . 1_455 yes V O3 V 145.16(9) . . 3_555 yes V O4 S 137.57(7) . . 4_656 yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag V O3 1.5978(17) . . yes V O4 1.9938(14) . . yes V O2 1.9978(18) . 1_554 yes V O3 2.2703(19) . 3_455 yes V O1 1.9952(17) . 3_456 yes V O4 1.9938(14) . 8_555 yes S O1 1.4719(17) . . yes S O2 1.4692(17) . 1_655 yes S O4 1.4654(13) . 4_646 yes S O4 1.4654(13) . 5_666 yes