Antimony-Supported Cu4I4 Cuboid with Short Cu-Cu Bonds: Structural Premise for Near-Infrared Thermoluminescence.
Taylor, William V.; Soto, Ulysses H.; Lynch, Vincent M.; Rose, Michael J.; Inorganic chemistry 55 (2016) 3206–3208; doi:10.1021/acs.inorgchem.5b02933

data_4347240
_publ_section_title
;
 Antimony-Supported Cu4I4 Cuboid with Short Cu-Cu Bonds: Structural
 Premise for Near-Infrared Thermoluminescence.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3206
_journal_page_last               3208
_journal_paper_doi               10.1021/acs.inorgchem.5b02933
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C36 H84 Cu4 I4 Sb4'
_chemical_formula_weight         1757.20
_space_group_crystal_system      cubic
_space_group_IT_number           197
_space_group_name_Hall           'I 2 2 3'
_space_group_name_H-M_alt        'I 2 3'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.0760(2)
_cell_length_b                   14.0760(2)
_cell_length_c                   14.0760(2)
_cell_measurement_reflns_used    2004
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.3710
_cell_measurement_theta_min      4.4240
_cell_volume                     2788.93(7)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Agilent Technologies SuperNova'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2433
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.983
_diffrn_reflns_theta_min         4.442
_exptl_absorpt_coefficient_mu    34.276
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.103
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.057
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details
;
 Flack x determined using 340 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.016(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+14.2726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0913
_reflns_Friedel_coverage         0.699
_reflns_Friedel_fraction_full    0.932
_reflns_Friedel_fraction_max     0.876
_reflns_number_gt                853
_reflns_number_total             892
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02933_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;

2022-02-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C6 H14 Cu0.67 I0.67 Sb0.67'
_cod_original_formula_weight         294.30
_cod_original_formula_units_Z            12
_cod_original_cell_volume        2788.93(12)
_cod_database_code               4347240
_shelxl_version_number           2013-4
_shelx_res_checksum              81771
_shelx_hkl_checksum              82816