Monometallic Osmium(II) Complexes with Bis(N-methylbenzimidazolyl)benzene or -pyridine: A Comparison Study with Ruthenium(II) Analogues
Jiang-Yang Shao; Yu-Wu Zhong; Inorganic Chemistry 52 (2013) 6464–6472; doi:10.1021/ic400385b

data_4335049
_publ_section_title
;
 Monometallic Osmium(II) Complexes with Bis(N-methylbenzimidazolyl)benzene
 or -pyridine: A Comparison Study with Ruthenium(II) Analogues
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6464
_journal_page_last               6472
_journal_paper_doi               10.1021/ic400385b
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C36 H28 N8 Os, 2(F6 P)'
_chemical_formula_sum            'C36 H28 F12 N8 Os P2'
_chemical_formula_weight         1052.80
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.030(3)
_cell_angle_beta                 90.190(2)
_cell_angle_gamma                104.010(3)
_cell_formula_units_Z            4
_cell_length_a                   13.1990(18)
_cell_length_b                   18.001(3)
_cell_length_c                   18.683(2)
_cell_measurement_reflns_used    11575
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.17
_cell_volume                     4289.0(10)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 Ver 1.1'
_computing_publication_material  'SHELX97 (Sheldrick, 2008)'
_computing_structure_refinement  'Olex2 Ver 1.1'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            56976
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    3.136
_exptl_absorpt_correction_T_max  0.7242
_exptl_absorpt_correction_T_min  0.6338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.511
_refine_diff_density_min         -2.153
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1065
_refine_ls_number_reflns         19652
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0594
_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^)+(0.0891P)^2^+6.7877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1734
_refine_ls_wR_factor_ref         0.1853
_reflns_number_gt                14206
_reflns_number_total             19652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400385b_si_003.cif
_cod_data_source_block           mx1965
_cod_database_code               4335049