Monometallic and Bimetallic Ruthenium(II) Complexes Derived from 4,5-Bis(benzimidazol-2-yl)imidazole (H3Imbzim) and 2,2'-Bipyridine as Colorimetric Sensors for Anions: Synthesis, Characterization, and Binding Studies
Debasish Saha; Shyamal Das; Chanchal Bhaumik; Supriya Dutta; Sujoy Baitalik; Inorganic Chemistry 49 (2010) 2334–2348; doi:10.1021/ic9022272

data_4315026
_publ_section_title
;
 Monometallic and Bimetallic Ruthenium(II) Complexes Derived from
 4,5-Bis(benzimidazol-2-yl)imidazole (H3Imbzim) and 2,2'-Bipyridine as
 Colorimetric Sensors for Anions: Synthesis, Characterization, and Binding
 Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2334
_journal_page_last               2348
_journal_paper_doi               10.1021/ic9022272
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C59 H47 Cl7 N14 O12 Ru2'
_chemical_formula_weight         1594.40
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 92.238(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.589(4)
_cell_length_b                   20.331(6)
_cell_length_c                   12.818(4)
_cell_measurement_temperature    100(2)
_cell_volume                     3278.2(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\p 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  0.1381
_diffrn_reflns_av_sigmaI/netI    0.0938
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            39506
_diffrn_reflns_theta_full        25.44
_diffrn_reflns_theta_max         25.44
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  0.8803
_exptl_absorpt_correction_T_min  0.7742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         1.749
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0694
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.1817
_reflns_number_gt                4192
_reflns_number_total             6210
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9022272_si_004.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3278.1(18)
_cod_database_code               4315026