Aryl sulfonate anion stabilized aromatic triangular cation [Pd3]+: syntheses, structures and properties
Wang, Miaomiao; He, Zhixin; Chen, Meng; Wang, Yanlan; RSC Advances 13 (2023) 29689–29694; doi:10.1039/D3RA04460B

data_7247492
_publ_section_title
;
 Aryl sulfonate anion stabilized aromatic triangular cation [Pd3]+:
 syntheses, structures and properties
;
_journal_issue                   42
_journal_name_full               'RSC Advances'
_journal_page_first              29689
_journal_page_last               29694
_journal_paper_doi               10.1039/D3RA04460B
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C86 H62 Cl3 F9 N3 O3 P3 Pd3 S4'
_chemical_formula_weight         2003.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2023-06-17 deposited with the CCDC.	2023-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.865(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6261(10)
_cell_length_b                   30.7775(17)
_cell_length_c                   20.8709(14)
_cell_measurement_reflns_used    4455
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.4400
_cell_measurement_theta_min      3.5900
_cell_volume                     8991.1(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.1132
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32651
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.249
_diffrn_reflns_theta_min         2.637
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.542
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             4008
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1029
_refine_ls_number_reflns         16063
_refine_ls_number_restraints     2892
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.1381
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1007P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1596
_refine_ls_wR_factor_ref         0.2062
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8509
_reflns_number_total             16063
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra04460b2.cif
_cod_data_source_block           exp_13162_sq_sq
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7247492
_shelx_estimated_absorpt_t_min   0.584
_shelx_estimated_absorpt_t_max   0.620
_shelxl_version_number           2014-3
_shelx_res_checksum              48303
_shelx_fab_checksum              94783