Homoleptic Platinum/Silver Superatoms Protected by Dithiolates: Linear Assemblies of Two and Three Centered Icosahedra Isolobal to Ne<sub>2</sub> and I<sub>3</sub><sup/>.
Chiu, Tzu-Hao; Liao, Jian-Hong; Gam, Franck; Chantrenne, Isaac; Kahlal, Samia; Saillard, Jean-Yves; Liu, C. W.; Journal of the American Chemical Society 141 (2019) 12957–12961; doi:10.1021/jacs.9b05000

data_4127836
_publ_section_title
;
 Homoleptic Platinum/Silver Superatoms Protected by Dithiolates: Linear
 Assemblies of Two and Three Centered Icosahedra Isolobal to
 Ne<sub>2</sub> and I<sub>3</sub><sup/>.
;
_journal_issue                   33
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12957
_journal_page_last               12961
_journal_paper_doi               10.1021/jacs.9b05000
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C75 H175 Ag20 O24 P12 Pt S24'
_chemical_formula_weight         4954.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 109.4720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.0959(9)
_cell_length_b                   17.3885(6)
_cell_length_c                   29.7671(9)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.87
_cell_measurement_theta_min      2.34
_cell_volume                     14686.8(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            91527
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.661
_exptl_absorpt_coefficient_mu    4.070
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.241
_exptl_crystal_description       plate
_exptl_crystal_F_000             9596
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.274
_refine_diff_density_min         -1.630
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1451
_refine_ls_number_reflns         25813
_refine_ls_number_restraints     433
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0256P)^2^+93.7091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0937
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18405
_reflns_number_total             25813
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b05000_si_002.cif
_cod_data_source_block           1
_cod_database_code               4127836
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.711
_shelx_estimated_absorpt_t_max   0.923
_shelx_res_checksum              46329
_shelx_hkl_checksum              22906