Na~3~VOS~3~
Huang, Fu Qiang; Ibers, James A.; Acta Crystallographica, Section E 60 (2004) i6–i7; doi:10.1107/S1600536803028939

data_2203124
_publ_section_title
;
Na~3~VOS~3~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i6
_journal_page_last               i7
_journal_paper_doi               10.1107/S1600536803028939
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'Na3 (V O S3)'
_chemical_formula_structural     'Na3 (V O S3)'
_chemical_formula_sum            'Na3 O S3 V'
_chemical_formula_weight         232.09
_chemical_name_systematic
;
Trisodium vanadium oxide trisulfide
;
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6673(11)
_cell_length_b                   11.9122(14)
_cell_length_c                   5.8846(7)
_cell_measurement_reflns_used    3805
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.79
_cell_measurement_theta_min      2.71
_cell_volume                     677.66(14)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker SMART-1000 CCD'
_diffrn_measurement_method       '0.3\% \w'
_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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3902
_diffrn_reflns_theta_full        28.79
_diffrn_reflns_theta_max         28.79
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        <1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.465
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.337
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP; Sheldrick, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'flat needle'
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.371
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.21(2)
_refine_ls_extinction_coef       0.0009(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0170
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.03P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0441
_refine_ls_wR_factor_ref         0.0441
_reflns_number_gt                867
_reflns_number_total             872
_reflns_threshold_expression     I>2\s(I)
_cod_database_code               2203124