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_4063728
_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         'C21 H29 Cl2 N5 Pd '
_chemical_formula_sum            'C21 H29 Cl2 N5 Pd'
_chemical_formula_weight         528.80
_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                 113.2125(18)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.3284(2)
_cell_length_b                   36.4062(10)
_cell_length_c                   8.1077(2)
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      6.6
_cell_volume                     2259.30(10)
_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    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15367
_diffrn_reflns_theta_full        68.18
_diffrn_reflns_theta_max         68.18
_exptl_absorpt_coefficient_mu    8.925
_exptl_absorpt_correction_T_max  0.490
_exptl_absorpt_correction_T_min  0.247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080.00
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3883
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0209P)^2^+2.3238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0808
_reflns_number_gt                3489
_reflns_number_total             3883
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om100890q_si_002.cif
_cod_data_source_block           '_Compound3a'
_cod_original_cell_volume        2259.31(11)
_cod_original_formula_sum        'C21 H29 Cl2 N5 Pd '
_cod_database_code               4063728