Tyrrellite, Cu(Co~0.68~Ni~0.32~2)~2~Se~4~, isostructural with spinel
Yang, Hexiong; Hubler, David K.; Lavina, Barbara; Downs, Robert T.; Costin, Gelu; Acta Crystallographica, Section C 63 (2007) i73–i74; doi:10.1107/S010827010703048X

data_2016079
_publ_section_title
;
Tyrrellite, Cu(Co~0.68~Ni~0.32~2)~2~Se~4~, isostructural with spinel
;
_journal_coeditor_code           BC3052
_journal_issue                   8
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              i73
_journal_page_last               i74
_journal_paper_doi               10.1107/S010827010703048X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'Co1.36 Cu Ni0.64 Se4'
_chemical_formula_sum            'Co1.36 Cu Ni0.64 Se4'
_chemical_formula_weight         497.06
_chemical_name_common            tyrrellite
_chemical_name_systematic
;
copper cobalt nickel tetraselenide
;
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.98850(10)
_cell_length_b                   9.98850(10)
_cell_length_c                   9.98850(10)
_cell_measurement_reflns_used    1008
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      44.13
_cell_measurement_theta_min      3.54
_cell_volume                     996.55(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Please provide missing information'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\p and \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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2566
_diffrn_reflns_theta_full        44.78
_diffrn_reflns_theta_max         44.78
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    40.123
_exptl_absorpt_correction_T_max  0.1416
_exptl_absorpt_correction_T_min  0.1229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2005)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1757
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.788
_refine_diff_density_min         -1.269
_refine_ls_extinction_coef       0.00182(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0169
_refine_ls_R_factor_gt           0.0139
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0086P)^2^+2.3104P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0270
_refine_ls_wR_factor_ref         0.0275
_reflns_number_gt                206
_reflns_number_total             227
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc3052.cif
_cod_original_sg_symbol_Hall     '-F 4vw 2vw'
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               2016079