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_4068893
_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 H32 N5 O, C24 H20 B'
_chemical_formula_sum            'C51 H52 B N5 O'
_chemical_formula_weight         761.79
_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             2008-10-12T17:28:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 106.499(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7656(5)
_cell_length_b                   16.9938(4)
_cell_length_c                   18.7677(6)
_cell_measurement_reflns_used    5023
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.3681
_cell_measurement_theta_min      2.6451
_cell_volume                     4209.6(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
 Oxford Diffraction Xcalibur diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0368965535
_diffrn_orient_matrix_UB_12      0.0103501022
_diffrn_orient_matrix_UB_13      -0.0336056502
_diffrn_orient_matrix_UB_21      0.0376122025
_diffrn_orient_matrix_UB_22      -0.0016598095
_diffrn_orient_matrix_UB_23      -0.0192095469
_diffrn_orient_matrix_UB_31      -0.010925867
_diffrn_orient_matrix_UB_32      -0.040469993
_diffrn_orient_matrix_UB_33      -0.0077444815
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0861
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39538
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.95038
_exptl_absorpt_correction_type   multi-scan
_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)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         9653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.108
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                6151
_reflns_number_total             9653
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om801144m_si_001.cif
_cod_data_source_block           zwb056
_cod_original_sg_symbol_Hall     -P_2yn
_cod_database_code               4068893