#------------------------------------------------------------------------------ #$Date: 2015-01-27 19:58:39 +0000 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/00/4000031.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_4000031 _publ_section_title ; Synthesis and Structural Analysis of Ba3V2O3S4 ; _journal_name_full 'Chemistry of Materials' _journal_year 2001 _chemical_formula_sum 'Ba3 O3 S4 V2' _chemical_formula_weight 690.14 _space_group_IT_number 173 _symmetry_cell_setting hexagonal _symmetry_space_group_name_Hall 'P 6c' _symmetry_space_group_name_H-M 'P 63' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_formula_units_Z 2 _cell_length_a 10.1661(6) _cell_length_b 10.1661(6) _cell_length_c 5.9306(4) _cell_measurement_reflns_used 233 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 14 _cell_measurement_theta_min -14 _cell_volume 530.81(6) _diffrn_ambient_temperature 293(2) _diffrn_measurement_device_type 'Siemens SMART CCD PLATFORM' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0534 _diffrn_reflns_av_sigmaI/netI 0.0382 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 3429 _diffrn_reflns_theta_max 27.74 _diffrn_reflns_theta_min 2.31 _exptl_absorpt_coefficient_mu 13.404 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.606 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Sheldrick, 2000)' _exptl_crystal_colour metallic _exptl_crystal_density_diffrn 4.318 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 604 _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.02 _refine_ls_abs_structure_details '(Flack, 1983)' _refine_ls_abs_structure_Flack 0.08(8) _refine_ls_extinction_coef 0.0073(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.206 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 38 _refine_ls_number_reflns 816 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.206 _refine_ls_R_factor_all 0.0444 _refine_ls_R_factor_gt 0.0318 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0123P)^2^+3.8756P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0550 _refine_ls_wR_factor_ref 0.0604 _reflns_number_gt 716 _reflns_number_total 816 _reflns_threshold_expression >2sigma(I) _cod_database_code 4000031 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y, x-y, z' '-x+y, -x, z' 'x-y, x, z+1/2' 'y, -x+y, z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ba Ba 0.06650(5) 0.37779(5) 0.67157(15) 0.01496(17) Uani 1 1 d . . . V1 V 0.0000 0.0000 0.4325(11) 0.0122(5) Uani 1 3 d S . . V2 V -0.3333 0.3333 0.8130(5) 0.0108(7) Uani 1 3 d S . . S1 S 0.2108(2) 0.1756(2) 0.6829(7) 0.0122(4) Uani 1 1 d . . . S2 S -0.3333 0.3333 0.4415(9) 0.0222(12) Uani 1 3 d S . . O O -0.3705(8) 0.4681(8) 0.9153(12) 0.0189(15) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ba 0.0165(3) 0.0124(2) 0.0159(2) 0.0015(5) 0.0024(5) 0.0072(2) V1 0.0115(6) 0.0115(6) 0.0138(13) 0.000 0.000 0.0057(3) V2 0.0105(10) 0.0105(10) 0.0114(15) 0.000 0.000 0.0053(5) S1 0.0134(9) 0.0117(8) 0.0113(9) -0.0005(16) -0.0021(15) 0.0062(7) S2 0.0257(19) 0.0257(19) 0.015(2) 0.000 0.000 0.0128(9) O 0.020(4) 0.016(4) 0.025(4) 0.002(3) 0.003(3) 0.012(3)