All-selenolate-protected eight-electron platinum/silver nanoclusters.
Chiu, Tzu-Hao; Liao, Jian-Hong; Gam, Franck; Chantrenne, Isaac; Kahlal, Samia; Saillard, Jean-Yves; Liu, C. W.; Nanoscale 13 (2021) 12143–12148; doi:10.1039/d1nr02540f

data_1563713
_publ_section_title
;
 All-selenolate-protected eight-electron platinum/silver nanoclusters.
;
_journal_issue                   28
_journal_name_full               Nanoscale
_journal_page_first              12143
_journal_page_last               12148
_journal_paper_doi               10.1039/d1nr02540f
_journal_volume                  13
_journal_year                    2021
_chemical_formula_sum            'C72 H168 Ag20 O24 P12 Pt Se24'
_chemical_formula_weight         6037.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-02-24 deposited with the CCDC.	2021-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.5256(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.9963(6)
_cell_length_b                   29.4039(11)
_cell_length_c                   16.5323(6)
_cell_measurement_reflns_used    9655
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.45
_cell_volume                     7415.1(5)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42098
_diffrn_reflns_point_group_measured_fraction_full 0.745
_diffrn_reflns_point_group_measured_fraction_max 0.745
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.335
_exptl_absorpt_coefficient_mu    9.582
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.3423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.704
_exptl_crystal_description       plate
_exptl_crystal_F_000             5612
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.391
_refine_diff_density_min         -1.609
_refine_diff_density_rms         0.221
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.139(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1394
_refine_ls_number_reflns         19437
_refine_ls_number_restraints     462
_refine_ls_restrained_S_all      1.246
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+22.1413P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.0989
_reflns_Friedel_coverage         0.459
_reflns_Friedel_fraction_full    0.479
_reflns_Friedel_fraction_max     0.479
_reflns_number_gt                18097
_reflns_number_total             19437
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nr02540f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1563713--1563715.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1563713
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.161
_shelx_estimated_absorpt_t_max   0.700
_shelx_res_checksum              19802