Silver and Palladium Complexes of a Bis(benzimidazolin-2-ylidene)pyridine Pincer Ligand
Brown, David H.; Nealon, Gareth L.; Simpson, Peter V.; Skelton, Brian W.; Wang, Zhisen; Organometallics 28 (2009) 1965–; doi:10.1021/om801144m

data_4068892
_publ_section_title
;
 Silver and Palladium Complexes of a Bis(benzimidazolin-2-ylidene)pyridine
 Pincer Ligand
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1965
_journal_paper_doi               10.1021/om801144m
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C27 H29 Cl N5 Pd, C24 H20 B,2(C3 H6 O)'
_chemical_formula_sum            'C57 H61 B Cl N5 O2 Pd'
_chemical_formula_weight         1000.77
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-10-03T20:03:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 99.021(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2612(3)
_cell_length_b                   14.0076(2)
_cell_length_c                   22.0855(8)
_cell_measurement_reflns_used    22316
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.8447
_cell_measurement_theta_min      2.5567
_cell_volume                     4968.4(2)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
        (compiled Jun 10 2008,16:49:55)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
        (compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
        (compiled Jun 10 2008,16:49:55)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type
;
 Oxford Diffraction Gemini diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0148691402
_diffrn_orient_matrix_UB_12      0.0394410663
_diffrn_orient_matrix_UB_13      0.018540095
_diffrn_orient_matrix_UB_21      -0.0262916034
_diffrn_orient_matrix_UB_22      0.0306323828
_diffrn_orient_matrix_UB_23      -0.0197577951
_diffrn_orient_matrix_UB_31      -0.0320041346
_diffrn_orient_matrix_UB_32      -0.0068711457
_diffrn_orient_matrix_UB_33      0.0178087446
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            66261
_diffrn_reflns_theta_full        32
_diffrn_reflns_theta_max         32.79
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
        (compiled Jun 10 2008,16:49:55)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
;
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.4323
_exptl_crystal_size_mid          0.3569
_exptl_crystal_size_min          0.1422
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.93
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         17547
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.93
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.097
_reflns_number_gt                12006
_reflns_number_total             17547
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om801144m_si_001.cif
_cod_data_source_block           zwb052
_cod_database_code               4068892