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_4068891
_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         'C54 H58 Ag2 N10, 2(C24 H20 B)'
_chemical_formula_sum            'C102 H98 Ag2 B2 N10'
_chemical_formula_weight         1701.26
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-09-03T10:37:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.162(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.0034(13)
_cell_length_b                   17.3322(5)
_cell_length_c                   20.4685(7)
_cell_measurement_reflns_used    5922
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.7468
_cell_measurement_theta_min      3.3951
_cell_volume                     8256.7(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type
;
 Oxford Diffraction Gemini diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            61107
_diffrn_reflns_theta_full        32.5
_diffrn_reflns_theta_max         34.88
_diffrn_reflns_theta_min         3.3
_exptl_absorpt_coefficient_mu    .531
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          .41
_exptl_crystal_size_mid          .33
_exptl_crystal_size_min          .30
_refine_diff_density_max         2.022
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         17061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                12189
_reflns_number_total             17061
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om801144m_si_001.cif
_cod_data_source_block           zwb002
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               4068891