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_4065313
_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_formula_moiety         'C34 H27 I P2 Pd S2, C H2 Cl2'
_chemical_formula_sum            'C35 H29 Cl2 I P2 Pd S2'
_chemical_formula_weight         879.86
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.3660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8654(3)
_cell_length_b                   20.5479(4)
_cell_length_c                   15.4334(4)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      2.38
_cell_volume                     3424.43(15)
_computing_cell_refinement       'APEX2 (BRUKER AXS, 2009)'
_computing_data_collection       'APEX2 (BRUKER AXS, 2009)'
_computing_data_reduction        'APEX2 (BRUKER AXS, 2009)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1998)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 kappa APEXII CCD'
_diffrn_measurement_method       'omega and phi 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8514
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.840
_exptl_absorpt_correction_T_max  0.8232
_exptl_absorpt_correction_T_min  0.4721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER AXS - SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         8514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0294P)^2^+1.0683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                6807
_reflns_number_total             8514
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om200706q_si_002.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4065313