Cu~3~NbS~4~
Kars, Mohammed; Rebbah, Allaoua; Rebbah, Houria; Acta Crystallographica Section E 61 (2005) i180–i181; doi:10.1107/S1600536805022397

data_2206580
_publ_section_title
;
 Cu~3~NbS~4~
;
_journal_coeditor_code           WM6081
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i180
_journal_page_last               i181
_journal_paper_doi               10.1107/S1600536805022397
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Cu3 Nb S4'
_chemical_formula_structural     'Cu3 Nb S4'
_chemical_formula_sum            'Cu3 Nb S4'
_chemical_formula_weight         411.78
_chemical_name_systematic
;
Tricopper tetrathioniobate(V)
;
_space_group_IT_number           215
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P -4 2 3'
_symmetry_space_group_name_H-M   'P -4 3 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   5.5001(6)
_cell_length_b                   5.5001(6)
_cell_length_c                   5.5001(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      15
_cell_measurement_theta_min      9
_cell_volume                     166.38(3)
_computing_cell_refinement       'CAD-4 Operations Manual'
_computing_data_collection
'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'BEGIN in SDP-Plus (Frenz, 1985)'
_computing_molecular_graphics    'ATOMS (Dowty, 1994)'
_computing_publication_material  'MICROVAX 3100 in SDP-Plus'
_computing_structure_refinement  'LSFM in SDP-Plus'
_computing_structure_solution    SDP-Plus
_diffrn_ambient_temperature      294
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            828
_diffrn_reflns_theta_full        45
_diffrn_reflns_theta_max         45
_diffrn_reflns_theta_min         1.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.196
_exptl_absorpt_correction_T_max  0.376
_exptl_absorpt_correction_T_min  0.245
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.111
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             192
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.206
_refine_diff_density_min         -1.016
_refine_ls_extinction_coef       4.8353E-06
_refine_ls_extinction_method     'isotropic (Zachariasen, 1963)'
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         177
_refine_ls_R_factor_gt           0.032
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.038
_reflns_number_gt                156
_reflns_number_total             177
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            wm6081.cif
_cod_data_source_block           I
_cod_original_formula_sum        'Cu3 Nb1 S4'
_cod_database_code               2206580
_cod_database_fobs_code          2206580