The 2-Indenylidene Chloropalladate {PdCl[Ind(Ph2P═S)2]}(nBu4N): A Versatile Pincer Complex with “Innocent” and “Noninnocent” Behavior
Oulié, Pascal; Nebra, Noel; Ladeira, Sonia; Martin-Vaca, Blanca; Bourissou, Didier; Organometallics 30 (2011) 6416–; doi:10.1021/om200706q

data_4065312
_publ_section_title
;
 The 2-Indenylidene Chloropalladate {PdCl[Ind(Ph2P&#x2550;S)2]}(nBu4N): A
 Versatile Pincer Complex with &#x201C;Innocent&#x201D; and
 &#x201C;Noninnocent&#x201D; Behavior
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6416
_journal_paper_doi               10.1021/om200706q
_journal_volume                  30
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C60.50 H73 Cl2 N P2 Pd S2'
_chemical_formula_sum            'C60.5 H73 Cl2 N P2 Pd S2'
_chemical_formula_weight         1117.58
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 98.765(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.9077(9)
_cell_length_b                   14.8401(6)
_cell_length_c                   17.2440(7)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.91
_cell_measurement_theta_min      2.11
_cell_measurement_wavelength     0.71073
_cell_volume                     5793.7(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            53459
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         5.12
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.307
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         11599
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0685P)^2^+14.4700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1678
_reflns_number_gt                7507
_reflns_number_total             11599
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200706q_si_002.cif
_cod_data_source_block           8
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C60.50 H73 Cl2 N P2 Pd S2'
_cod_database_code               4065312