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_4127835
_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            'C132 H308 Ag44 O44 P22 Pt3 S44'
_chemical_formula_weight         10023.29
_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                 96.5225(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.7461(4)
_cell_length_b                   42.9207(9)
_cell_length_c                   32.3401(6)
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.83
_cell_measurement_theta_min      2.27
_cell_volume                     27231.4(9)
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0340
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            177285
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         0.792
_exptl_absorpt_coefficient_mu    5.132
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.445
_exptl_crystal_description       block
_exptl_crystal_F_000             19152
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.998
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2679
_refine_ls_number_reflns         47951
_refine_ls_number_restraints     719
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0176P)^2^+91.0888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0599
_reflns_Friedel_coverage         0.000
_reflns_number_gt                38448
_reflns_number_total             47951
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b05000_si_004.cif
_cod_data_source_block           3
_cod_database_code               4127835
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.476
_shelx_estimated_absorpt_t_max   0.821
_shelx_res_checksum              22352
_shelx_hkl_checksum              85454