Synthesis, Structural Studies, and Photophysical Properties of Heteroleptic Inverse-Coordination Clusters
Huang, Guan-Rong; Brocha Silalahi, Rhone P.; Liao, Jian-Hong; Chiu, Tzu-Hao; Liu, Chen-Wei; Dalton Transactions  (2022) –; doi:10.1039/D2DT02100E

data_7711277
_publ_section_title
;
 Synthesis, Structural Studies, and Photophysical Properties of
 Heteroleptic Inverse-Coordination Clusters
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02100E
_journal_year                    2022
_chemical_formula_sum            'C68 H104 Ag12 Br F6 O12 P7 S12'
_chemical_formula_weight         3203.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-28 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                99.8543(7)
_cell_angle_beta                 90.3872(7)
_cell_angle_gamma                116.2836(7)
_cell_formula_units_Z            4
_cell_length_a                   21.4279(7)
_cell_length_b                   22.7192(8)
_cell_length_c                   23.7146(7)
_cell_measurement_reflns_used    9686
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.37
_cell_volume                     10153.9(6)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0196
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            60899
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         0.875
_exptl_absorpt_coefficient_mu    3.070
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.095
_exptl_crystal_description       plate
_exptl_crystal_F_000             6232
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.924
_refine_diff_density_min         -1.529
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2237
_refine_ls_number_reflns         35292
_refine_ls_number_restraints     1053
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0445P)^2^+45.1387P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1002
_reflns_Friedel_coverage         0.000
_reflns_number_gt                30058
_reflns_number_total             35292
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02100e2.cif
_cod_data_source_block           2b
_cod_database_code               7711277
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.514
_shelx_estimated_absorpt_t_max   0.862
_shelx_res_checksum              11146
_shelx_hkl_checksum              83325