Bis(1,10-phenanthroline)[2-(2-pyridyl)-1<i>H</i>-benzimidazol-1-yl]ruthenium(II) perchlorate‒toluene‒acetonitrile (2/2/1)
Yun-Jun Liu; Hui Chao; Jun-Hua Yao; Yi-Xian Yuan; Liang-Nian Ji; Acta Crystallographica Section E 62 (2006) m2128–m2129; doi:10.1107/S1600536806030674

data_2210129
_publ_section_title
;Bis(1,10-phenanthroline)[2-(2-pyridyl)-1<i>H</i>-benzimidazol-1-yl]ruthenium(II)
 perchlorate--toluene--acetonitrile (2/2/1)
;
_journal_coeditor_code           BV2024
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2128
_journal_page_last               m2129
_journal_paper_doi               10.1107/S1600536806030674
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety
'[Ru (C12 H8 N2)2 (C12 H8 N3)] Cl O4, C7 H8, 0.5C2 H3 N'
_chemical_formula_sum            'C44 H33.5 Cl N7.5 O4 Ru'
_chemical_formula_weight         867.81
_chemical_name_systematic
;Bis(1,10-phenanthroline)[2-(2-pyridyl)-1<i>H</i>-benzimidazol-1-yl]ruthenium(II)
perchlorate--toluene--acetonitrile
 (2/2/1)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.223(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   26.014(11)
_cell_length_b                   10.050(4)
_cell_length_c                   30.708(13)
_cell_measurement_reflns_used    1344
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.11
_cell_volume                     8016(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            21776
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.8871
_exptl_absorpt_correction_T_min  0.8535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3544
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.888
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.279
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         7888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.279
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.07P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                6398
_reflns_number_total             7888
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2024.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C44 H33.5 Cl1 N7.5 O4 Ru1'
_cod_database_code               2210129
_cod_database_fobs_code          2210129