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_7126868
_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            'C72 H170 Ag7 Cu7 O24 P12 S24'
_chemical_formula_weight         3761.02
_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-2014/7
_audit_update_record
;
2020-05-05 deposited with the CCDC.	2020-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.1810(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.0789(3)
_cell_length_b                   23.2720(6)
_cell_length_c                   22.9115(6)
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.97
_cell_measurement_theta_min      2.35
_cell_volume                     6902.7(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      100(2)
_diffrn_measured_fraction_theta_full 1.000
_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  0.0282
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            76857
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.983
_diffrn_reflns_theta_min         1.697
_exptl_absorpt_coefficient_mu    2.578
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_description       plate
_exptl_crystal_F_000             3780
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.674
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         18305
_refine_ls_number_restraints     273
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0255
_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^)+(0.0296P)^2^+11.4055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0679
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16034
_reflns_number_total             18305
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc03848b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7126868--7126869.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7126868
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.730
_shelx_estimated_absorpt_t_max   0.927
_shelx_res_checksum              65576
_shelx_hkl_checksum              41157