Palladium(II) Complex of a Redox-Active Amidophenolate-Based O,N,S,N Ligand: Its Monocation and Dication and Reactivity with PPh3.
Ali, Akram; Barman, Suman K.; Mukherjee, Rabindranath; Inorganic chemistry 54 (2015) 5182–5194; doi:10.1021/ic503103e

data_4342850
_publ_section_title
;
 Palladium(II) Complex of a Redox-Active Amidophenolate-Based O,N,S,N
 Ligand: Its Monocation and Dication and Reactivity with PPh3.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5182
_journal_page_last               5194
_journal_paper_doi               10.1021/ic503103e
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C29 C0 H36 B2 Cl4 F8 N2 O Pd S'
_chemical_formula_sum            'C29 H36 B2 Cl4 F8 N2 O Pd S'
_chemical_formula_weight         882.48
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.5100(10)
_cell_angle_beta                 101.0390(10)
_cell_angle_gamma                94.5950(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3607(6)
_cell_length_b                   9.9356(7)
_cell_length_c                   20.6551(13)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.1
_cell_volume                     1817.5(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX'
_computing_data_reduction        'Bruker SAINT PLUS'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97(Altomare, et. al. 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9827
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.611
_refine_diff_density_min         -1.510
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0767P)^2^+7.7664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1601
_reflns_number_gt                5407
_reflns_number_total             6596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic503103e_si_002.cif
_cod_data_source_block           11junam
_cod_depositor_comments
'Adding full bibliography for 4342848--4342851.cif.'
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        'C29 C0 H36 B2 Cl4 F8 N2 O Pd S'
_cod_database_code               4342850