New BidentateTrans-Chelating N-Heterocyclic Carbene Ligands for Palladium
Blakemore, James D.; Chalkley, Matthew J.; Farnaby, Joy H.; Guard, Louise M.; Hazari, Nilay; Incarvito, Christopher D.; Luzik, Eddie D.; Suh, Hee Won; Organometallics 30 (2011) 1818–; doi:10.1021/om100890q

data_4063729
_publ_section_title
;
 New BidentateTrans-Chelating N-Heterocyclic Carbene Ligands for Palladium
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1818
_journal_paper_doi               10.1021/om100890q
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C33.50 H37.50 Cl3.50 N5 Pd '
_chemical_formula_sum            'C33.5 H37.5 Cl3.5 N5 Pd'
_chemical_formula_weight         740.68
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 111.3080(17)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   28.1157(19)
_cell_length_b                   8.9886(6)
_cell_length_c                   30.068(2)
_cell_measurement_reflns_used    29461
_cell_measurement_temperature    223.1
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      3.0
_cell_volume                     7079.4(8)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 6.85
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            36622
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3032.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     740
_refine_ls_number_reflns         15417
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0599P)^2^+7.7263P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1720
_reflns_number_gt                8676
_reflns_number_total             15417
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om100890q_si_002.cif
_cod_data_source_block           '_Compound3c'
_cod_original_formula_sum        'C33.50 H37.50 Cl3.50 N5 Pd '
_cod_database_code               4063729