Pyridine-Derived N-Heterocyclic Carbenes: An Experimental and Theoretical Evaluation of the Bonding in and Reactivity of Selected Normal and Abnormal Complexes of Nickel(II) and Palladium(II)
Stander-Grobler, Elzet; Schuster, Oliver; Heydenrych, Greta; Cronje, Stephanie; Tosh, Evangeline; Albrecht, Martin; Frenking, Gernot; Raubenheimer, Helgard G.; Organometallics 29 (2010) 5821–; doi:10.1021/om100431u

data_4066383
_publ_section_title
;
 Pyridine-Derived N-Heterocyclic Carbenes: An Experimental and Theoretical
 Evaluation of the Bonding in and Reactivity of Selected Normal and
 Abnormal Complexes of Nickel(II) and Palladium(II)
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5821
_journal_paper_doi               10.1021/om100431u
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C42 H37 Cl N P2 Pd, B F4'
_chemical_formula_sum            'C42 H37 B Cl F4 N P2 Pd'
_chemical_formula_weight         846.33
_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
_audit_update_record
;
2009-04-05 # Formatted by publCIF
;
_cell_angle_alpha                73.05(3)
_cell_angle_beta                 76.83(3)
_cell_angle_gamma                65.23(3)
_cell_formula_units_Z            2
_cell_length_a                   11.897(2)
_cell_length_b                   13.008(3)
_cell_length_c                   17.193(3)
_cell_measurement_reflns_used    16161
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.243
_cell_measurement_theta_min      2.381
_cell_volume                     2293.8(10)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26167
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  0.9187
_exptl_absorpt_correction_T_min  0.8138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         10435
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0275P)^2^+3.4187P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                9436
_reflns_number_total             10435
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100431u_si_002.cif
_cod_data_source_block           3aBF4
_cod_original_cell_volume        2293.8(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4066383