Cage compound Sc<sub>5</sub>Pt<sub>24</sub>B<sub>12</sub>: a Pt-stuffed variant of filled skutterudite structure. Electronic and structural properties.
Salamakha, Leonid; Sologub, Oksana; Stöger, Berthold; Michor, Herwig; Bauer, Ernst; Rogl, Peter F.; Dalton transactions (Cambridge, England : 2003) 53 (2023) 233–244; doi:10.1039/d3dt02825a

data_7714855
_publ_section_title
;
 Cage compound Sc<sub>5</sub>Pt<sub>24</sub>B<sub>12</sub>: a Pt-stuffed
 variant of filled skutterudite structure. Electronic and structural
 properties.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              233
_journal_page_last               244
_journal_paper_doi               10.1039/d3dt02825a
_journal_volume                  53
_journal_year                    2023
_chemical_formula_moiety         'B12 Pt24 Sc5'
_chemical_formula_sum            'B12 Pt24 Sc5'
_chemical_formula_weight         5036.68
_chemical_name_systematic        'B12  Pt24  Sc5'
_space_group_IT_number           204
_space_group_name_Hall           '-I 2 2 3'
_space_group_name_H-M_alt        'I m -3'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      204
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2023-10-18T23:06:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2023-10-30 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2042(6)
_cell_length_b                   10.2042(6)
_cell_length_c                   10.2042(6)
_cell_measurement_reflns_used    10106
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      34.907
_cell_measurement_theta_min      3.994
_cell_measurement_wavelength     0.71073
_cell_volume                     1062.52(11)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.018
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_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            10106
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        34.907
_diffrn_reflns_theta_max         34.907
_diffrn_reflns_theta_min         3.994
_exptl_absorpt_coefficient_mu    158.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    15.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             4074
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.1075
_exptl_transmission_factor_min   0.0452
_refine_diff_density_max         1.789
_refine_diff_density_min         -1.776
_refine_diff_density_rms         0.422
_refine_ls_extinction_coef       0.000147(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     20
_refine_ls_number_reflns         445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0173
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0055P)^2^+14.2571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0266
_refine_ls_wR_factor_ref         0.0273
_reflns_Friedel_coverage         0
_reflns_number_gt                407
_reflns_number_total             445
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02825a12.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1062.52(19)
_cod_database_code               7714855
_shelx_estimated_absorpt_t_min   0.047
_shelx_estimated_absorpt_t_max   0.047
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              43149