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_7711273
_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 Cl F6 O12 P7 S12'
_chemical_formula_weight         3158.91
_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                79.8300(6)
_cell_angle_beta                 89.9697(6)
_cell_angle_gamma                63.8667(6)
_cell_formula_units_Z            4
_cell_length_a                   21.3242(6)
_cell_length_b                   22.8389(6)
_cell_length_c                   23.6053(6)
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.59
_cell_volume                     10120.0(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 0.986
_diffrn_measured_fraction_theta_max 0.975
_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  0.0171
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            80345
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.154
_diffrn_reflns_theta_min         0.880
_exptl_absorpt_coefficient_mu    2.711
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.073
_exptl_crystal_description       block
_exptl_crystal_F_000             6160
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.070
_refine_diff_density_max         2.131
_refine_diff_density_min         -1.783
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2212
_refine_ls_number_reflns         43760
_refine_ls_number_restraints     922
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0274P)^2^+37.5552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0816
_reflns_Friedel_coverage         0.000
_reflns_number_gt                37710
_reflns_number_total             43760
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02100e2.cif
_cod_data_source_block           2a
_cod_database_code               7711273
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.551
_shelx_estimated_absorpt_t_max   0.833
_shelx_res_checksum              97455
_shelx_hkl_checksum              13399