#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/65/2206580.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2206580
loop_
_publ_author_name
'Kars, Mohammed'
'Rebbah, Allaoua'
'Rebbah, Houria'
_publ_section_title
;
 Cu₃NbS₄
;
_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       θ/2θ
_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>3σ(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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'x, z, y'
'y, x, z'
'z, y, x'
'x, -y, -z'
'z, -x, -y'
'y, -z, -x'
'x, -z, -y'
'y, -x, -z'
'z, -y, -x'
'-x, y, -z'
'-z, x, -y'
'-y, z, -x'
'-x, z, -y'
'-y, x, -z'
'-z, y, -x'
'-x, -y, z'
'-z, -x, y'
'-y, -z, x'
'-x, -z, y'
'-y, -x, z'
'-z, -y, x'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu 0.0087(3) 0.0212(2) 0.0212(2) 0.0000 0.0000 0.0000
Nb 0.00580(10) 0.00580(10) 0.00580(10) 0.0000 0.0000 0.0000
S 0.0111(2) 0.0111(2) 0.0111(2) -0.0014(2) -0.0014(2) -0.0014(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_type_symbol
Cu 0.5000 0.0000 0.0000 0.0170(3) Uani 1 Cu
Nb 0.0000 0.0000 0.0000 0.0058(4) Uani 1 Nb
S 0.2426(2) 0.2426(2) 0.2426(2) 0.0111(5) Uani 1 S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0727 0.6215 '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'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
3 1 -1
4 0 0
4 0 4
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Cu Nb Cu 180.000
Cu Nb Cu 90.000
Cu Nb S 54.74(2)
Cu Nb S 54.746(9)
S Nb S 109.47(4)
S Nb S 109.47(2)
Nb Cu Nb 180.000
Nb Cu S 53.13(2)
S Cu S 106.26(4)
S Cu S 111.10(2)
Nb S Cu 72.13(2)
Cu S Cu 111.0280(10)
Cu S Cu 111.03(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Nb Cu 2.7501(3)
Cu S 2.3589(6)
Nb S 2.3112(5)
