Crystal structure of (Cu0.51In0.49)tet[Cr1.74In0.26]octSe4 selenospinel, Cu0.51In0.75Cr1.74Se4
Moris, Silvana; Barahona, Patricia; Galdámez, Antonio; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 421–422; doi:10.1515/ncrs-2018-0426

data_8105666
_publ_section_title
;
 Crystal structure of (Cu0.51In0.49)tet[Cr1.74In0.26]octSe4 selenospinel,
 Cu0.51In0.75Cr1.74Se4
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              421
_journal_page_last               422
_journal_paper_doi               10.1515/ncrs-2018-0426
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         '0.25(Cr6.97 Cu2.05 In2.99 Se16)'
_chemical_formula_sum            'Cr1.74 Cu0.51 In0.75 Se4'
_chemical_formula_weight         524.58
_chemical_name_systematic
;
(Cu~0.51~In~0.49~)~tet~[Cr~1.74~In~0.26~]~oct~Se~4~ selenospinel
;
_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.6506(13)
_cell_length_b                   10.6506(13)
_cell_length_c                   10.6506(13)
_cell_measurement_reflns_used    1089
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36.31
_cell_measurement_theta_min      3.31
_cell_volume                     1208.2(3)
_computing_cell_refinement
;APEX3 (Bruker, 2015); 
SAINT (Bruker, 2014)[1]
;
_computing_data_collection       'SAINT (Bruker, 2014)[1]'
_computing_data_reduction        'SAINT (Bruker, 2014)[1]'
_computing_molecular_graphics    'Diamond 4.0 [4]'
_computing_publication_material  'ShelXL (Sheldrick, 2015)[2]'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)[2]'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)[3]'
_diffrn_ambient_temperature      293.0(2)
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            1089
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.959
_diffrn_reflns_theta_min         3.313
_diffrn_source                   'Incoatec microfocus sealed tube'
_exptl_absorpt_coefficient_mu    31.642
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.4034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.768
_exptl_crystal_description       prism
_exptl_crystal_F_000             1834
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.035
_refine_diff_density_max         2.259
_refine_diff_density_min         -2.044
_refine_diff_density_rms         0.389
_refine_ls_extinction_coef       0.00120(17)
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.306
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.306
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+287.2640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0911
_reflns_Friedel_coverage         0.000
_reflns_number_gt                109
_reflns_number_total             109
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0426_suppl.cif
_cod_data_source_block           1
_cod_original_cell_volume        1208.2(4)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               8105666