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_4335160
_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            'C44 H30 Cl2 N8 O8 Ru'
_chemical_formula_weight         970.73
_chemical_name_systematic
; 
 ? 
;
_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                88.326(14)
_cell_angle_beta                 80.547(14)
_cell_angle_gamma                88.024(15)
_cell_formula_units_Z            2
_cell_length_a                   12.596(3)
_cell_length_b                   13.643(3)
_cell_length_c                   14.164(2)
_cell_measurement_reflns_used    2204
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.68
_cell_measurement_theta_min      2.18
_cell_volume                     2398.9(9)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1483
_diffrn_reflns_av_sigmaI/netI    0.1776
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31871
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_T_max  0.9139
_exptl_absorpt_correction_T_min  0.8721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       rectanguler
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_platon_squeeze_details
;
;
_refine_diff_density_max         1.596
_refine_diff_density_min         -1.240
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         8431
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1720
_refine_ls_R_factor_gt           0.0995
_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^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2174
_refine_ls_wR_factor_ref         0.2428
_reflns_number_gt                4013
_reflns_number_total             8431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3022326_si_002_1.cif
_cod_data_source_block           1
_cod_original_cell_volume        2398.9(8)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4335160