Hexacopper(I) phosphorus(V) bromide penta(selenide/sulfide), Cu~6~P(Se~0.7~S~0.3~)~5~Br
Gagor, A.; Pietraszko, A.; Panko, V. V.; Acta Crystallographica Section C 64 (2008) i33–i34; doi:10.1107/S0108270108005167

data_2016558
_publ_section_title
;
 Hexacopper(I) phosphorus(V) bromide penta(selenide/sulfide),
 Cu~6~P(Se~0.7~S~0.3~)~5~Br
;
_journal_coeditor_code           IZ3043
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i33
_journal_page_last               i34
_journal_paper_doi               10.1107/S0108270108005167
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Cu6 P (Se0.7 S0.3)5 Br'
_chemical_formula_moiety         'Br1 Cu6.1 P1 S1.632 Se3.368'
_chemical_formula_sum            'Br Cu6.1 P S1.632 Se3.368'
_chemical_formula_weight         816.8
_chemical_name_systematic
;
Hexacopper(I) phosphorus(V) bromide penta(selenide/sulfide)
;
_space_group_IT_number           216
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9821(11)
_cell_length_b                   9.9821(11)
_cell_length_c                   9.9821(11)
_cell_measurement_reflns_used    4723
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      46.20
_cell_measurement_theta_min      3.54
_cell_volume                     994.64(19)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'Diamond (Brandenburg & Putz, 2005)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  '(Jana2000; Petricek <i>et al.</i>, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 1024x1024
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measurement_device_type  'Kuma KM-4 with CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4723
_diffrn_reflns_theta_full        35.6
_diffrn_reflns_theta_max         35.6
_diffrn_reflns_theta_min         3.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    29.582
_exptl_absorpt_correction_T_max  0.227
_exptl_absorpt_correction_T_min  0.028
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1999)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    5.4526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1469.6
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.70
_refine_ls_abs_structure_details 'Flack  (1983), 121 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(6)
_refine_ls_extinction_coef       0.060(10)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.44
_refine_ls_number_parameters     23
_refine_ls_number_reflns         275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(F)+0.0004F^2^]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0403
_refine_ls_wR_factor_ref         0.0417
_reflns_number_gt                259
_reflns_number_total             275
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            iz3043.cif
_cod_data_source_block           I
_cod_original_formula_sum        'Br1 Cu6.1 P1 S1.632 Se3.368'
_cod_database_code               2016558
_cod_database_fobs_code          2016558