Remote Substitution onN-Heterocyclic Carbenes Heightens the Catalytic Reactivity of Their Palladium Complexes
Dible, Benjamin R.; Cowley, Ryan E.; Holland, Patrick L.; Organometallics 30 (2011) 5123–; doi:10.1021/om200349y

data_4089372
_publ_section_title
;
 Remote Substitution onN-Heterocyclic Carbenes Heightens the Catalytic
 Reactivity of Their Palladium Complexes
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5123
_journal_paper_doi               10.1021/om200349y
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety
'C80 H85 Cl N2 Pd, 0.62(C5 H12), 0.38(C H2 Cl2)'
_chemical_formula_sum            'C83.46 H93.14 Cl1.77 N2 Pd'
_chemical_formula_weight         1293.41
_chemical_name_common            holrc41
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                92.845(2)
_cell_angle_beta                 105.389(2)
_cell_angle_gamma                101.191(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0247(13)
_cell_length_b                   17.278(2)
_cell_length_c                   19.348(2)
_cell_measurement_reflns_used    4079
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      37.65
_cell_measurement_theta_min      2.39
_cell_volume                     3465.8(7)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, \w scans per \f'
_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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            124533
_diffrn_reflns_theta_full        37.04
_diffrn_reflns_theta_max         37.04
_diffrn_reflns_theta_min         1.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_T_max  0.9275
_exptl_absorpt_correction_T_min  0.8320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.178
_refine_diff_density_min         -1.595
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     938
_refine_ls_number_reflns         34919
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0772P)^2^+1.4596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1531
_reflns_number_gt                24603
_reflns_number_total             34919
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200349y_si_001.cif
_cod_data_source_block           holrc41
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4089372