Hydride-encapsulated bimetallic clusters supported by 1,1-dithiolates.
Zhong, Yu-Jie; Liao, Jian-Hong; Chiu, Tzu-Hao; Wu, Ying-Yann; Kahlal, Samia; Saillard, Jean-Yves; Liu, C. W.; Chemical communications (Cambridge, England) 56 (2020) 9300–9303; doi:10.1039/d0cc03848b

data_7126869
_publ_section_title
;
 Hydride-encapsulated bimetallic clusters supported by 1,1-dithiolates.
;
_journal_issue                   65
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9300
_journal_page_last               9303
_journal_paper_doi               10.1039/d0cc03848b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C36 H85 Ag3 Cu4 O12 P6 S12'
_chemical_formula_weight         1858.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-05 deposited with the CCDC.	2020-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.1499(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1365(3)
_cell_length_b                   23.3343(5)
_cell_length_c                   22.8775(5)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.35
_cell_volume                     6941.8(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-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  0.0197
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49150
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.109
_diffrn_reflns_theta_min         1.692
_exptl_absorpt_coefficient_mu    2.576
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_description       plate
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.377
_refine_diff_density_min         -1.399
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         15299
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+23.8453P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0974
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13471
_reflns_number_total             15299
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc03848b2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7126868--7126869.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7126869
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.731
_shelx_estimated_absorpt_t_max   0.882
_shelx_res_checksum              96570
_shelx_hkl_checksum              58838