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_4127834
_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            'C102 H238 Ag33 O34 P17 Pt2 S34'
_chemical_formula_weight         7575.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 99.1282(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.668(2)
_cell_length_b                   17.4136(13)
_cell_length_c                   37.113(3)
_cell_measurement_reflns_used    9790
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.22
_cell_volume                     20845(3)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0351
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            57021
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.544
_exptl_absorpt_coefficient_mu    4.877
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.414
_exptl_crystal_description       plate
_exptl_crystal_F_000             14512
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.934
_refine_diff_density_min         -2.120
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1018
_refine_ls_number_reflns         18267
_refine_ls_number_restraints     282
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0460
_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^)+974.7290P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1055
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15620
_reflns_number_total             18267
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b05000_si_003.cif
_cod_data_source_block           2
_cod_database_code               4127834
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.592
_shelx_estimated_absorpt_t_max   0.867
_shelx_res_checksum              40214
_shelx_hkl_checksum              43253