Ruthenium(II) and Osmium(II) Complexes Bearing Bipyridine and the N-Heterocyclic Carbene-Based C^N^C Pincer Ligand: An Experimental and Density Functional Theory Study
Lai-Hon Chung; Ka-Sin Cho; Jason England; Siu-Chung Chan; Karl Wieghardt; Chun-Yuen Wong; Inorganic Chemistry 52 (2013) 9885–9896; doi:10.1021/ic4010196

data_4335836
_publ_section_title
;
 Ruthenium(II) and Osmium(II) Complexes Bearing Bipyridine and the
 N-Heterocyclic Carbene-Based C^N^C Pincer Ligand: An Experimental and
 Density Functional Theory Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9885
_journal_page_last               9896
_journal_paper_doi               10.1021/ic4010196
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C39 H40 Cl F6 N8 Os P'
_chemical_formula_weight         991.41
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.664(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2963(3)
_cell_length_b                   14.3623(3)
_cell_length_c                   18.9101(4)
_cell_measurement_reflns_used    6912
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      71.5576
_cell_measurement_theta_min      3.0744
_cell_volume                     3772.88(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14648
_diffrn_reflns_theta_full        67.48
_diffrn_reflns_theta_max         67.48
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    8.060
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies, Version 1.171.35.21'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         6774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0246P)^2^+2.3912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0513
_reflns_number_gt                5737
_reflns_number_total             6774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4010196_si_002_4.cif
_cod_data_source_block           complex_4a
_cod_database_code               4335836