A 3D [WS<sub>4</sub>Cu<sub>4</sub>]<sup>2+</sup> cluster-based material with high iodine uptake capability.
Liu, Meng-Di; Abrahams, Brendan F.; Ren, Zhi-Gang; Lang, Jian-Ping; Dalton transactions (Cambridge, England : 2003) 48 (2019) 6695–6699; doi:10.1039/c9dt01301f

data_7049804
_publ_section_title
;
 A 3D [WS<sub>4</sub>Cu<sub>4</sub>]<sup>2+</sup> cluster-based material
 with high iodine uptake capability.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6695
_journal_page_last               6699
_journal_paper_doi               10.1039/c9dt01301f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C26 H24 Cu4 N6 S4 W, 1.5(C3 H7 N O)'
_chemical_formula_sum            'C30.5 H34.5 Cu4 N7.5 O1.5 S4 W'
_chemical_formula_weight         1096.40
_space_group_crystal_system      cubic
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-11-27 deposited with the CCDC.    2019-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   30.6564(16)
_cell_length_b                   30.6564(16)
_cell_length_c                   30.6564(16)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      27.5119
_cell_measurement_theta_min      2.4859
_cell_volume                     28811(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      210(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8-Quest'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0530
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            47974
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_min         2.486
_exptl_absorpt_coefficient_mu    4.333
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_description       block
_exptl_crystal_F_000             12864
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_refine_diff_density_max         3.979
_refine_diff_density_min         -2.380
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1132P)^2^+960.6174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1945
_refine_ls_wR_factor_ref         0.2442
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2007
_reflns_number_total             2769
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01301f2.cif
_cod_data_source_block           b
_cod_depositor_comments          'Adding full bibliography for 7049804.cif.'
_cod_original_cell_volume        28811(5)
_cod_original_formula_sum        'C30.50 H34.50 Cu4 N7.50 O1.50 S4 W'
_cod_database_code               7049804
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.423
_shelx_estimated_absorpt_t_max   0.544
_shelx_res_checksum              99836
_shelx_fab_checksum              92826