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_4089370
_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         'C89 H113 N2, B F4, 3(C H2 Cl2), C5 H12'
_chemical_formula_sum            'C97 H131 B Cl6 F4 N2'
_chemical_formula_weight         1624.55
_chemical_name_common            holrc39
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.265(6)
_cell_length_b                   32.808(7)
_cell_length_c                   19.899(4)
_cell_measurement_reflns_used    3953
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      23.13
_cell_measurement_theta_min      2.24
_cell_volume                     19106(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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1472
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            202703
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  0.9885
_exptl_absorpt_correction_T_min  0.9032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6960
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.179
_refine_diff_density_min         -1.492
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1053
_refine_ls_number_reflns         16880
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1449
_refine_ls_R_factor_gt           0.0922
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1640P)^2^+39.4036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2582
_refine_ls_wR_factor_ref         0.3043
_reflns_number_gt                10307
_reflns_number_total             16880
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200349y_si_001.cif
_cod_data_source_block           holrc39
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               4089370