Synthesis, Structural Characterization, and Photophysical, Spectroelectrochemical, and Anion-Sensing Studies of Heteroleptic Ruthenium(II) Complexes Derived from 4'-Polyaromatic-Substituted Terpyridine Derivatives and 2,6-Bis(benzimidazol-2-yl)pyridine
Dinesh Maity; Shyamal Das; Sourav Mardanya; Sujoy Baitalik; Inorganic Chemistry 52 (2013) 6820–6838; doi:10.1021/ic3022326

data_4335162
_publ_section_title
;
 Synthesis, Structural Characterization, and Photophysical,
 Spectroelectrochemical, and Anion-Sensing Studies of Heteroleptic
 Ruthenium(II) Complexes Derived from 4'-Polyaromatic-Substituted
 Terpyridine Derivatives and 2,6-Bis(benzimidazol-2-yl)pyridine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6820
_journal_page_last               6838
_journal_paper_doi               10.1021/ic3022326
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C50 H32 Cl2 N8 O8 Ru'
_chemical_formula_weight         1044.81
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 90.466(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3047(9)
_cell_length_b                   19.7234(16)
_cell_length_c                   19.5156(15)
_cell_measurement_reflns_used    5097
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.61
_cell_measurement_theta_min      2.21
_cell_volume                     4736.1(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_sigmaI/netI    0.1121
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21076
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  0.8764
_exptl_absorpt_correction_T_min  0.7965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       rectanguler
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_platon_squeeze_details
;
;
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1644
_refine_ls_R_factor_gt           0.0674
_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^)+(0.0800P)^2^+0.7020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1805
_reflns_number_gt                6279
_reflns_number_total             8308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3022326_si_002_3.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               4335162