A Bibenzimidazole-Containing Ruthenium(II) Complex Acting as a Cation-Driven Molecular Switch
Sven Rau; Torsten Büttner; Christian Temme; Mario Ruben; Helmar Görls; Dirk Walther; Marco Duati; Stefano Fanni; Johannes G. Vos; Inorganic Chemistry 39 (2000) 1621–1624; doi:10.1021/ic991225h

data_4320843
_publ_contact_author
;
        Dirk Walther
        Friedrich-Schiller-Universit\"at Jena
        Institut f\"ur Anorganische und Analytische Chemie
        August-Bebel-Str. 2
        D-07743 Jena
        Germany
;
_publ_contact_author_fax         '03641 9-48102 '
_publ_contact_author_phone       '03641 9-48110 '
_publ_section_title
;
 A Bibenzimidazole-Containing Ruthenium(II) Complex Acting as a
 Cation-Driven Molecular Switch
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1621
_journal_page_last               1624
_journal_paper_doi               10.1021/ic991225h
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C60 H64 N12 Ru'
_chemical_formula_weight         1031.29
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.971(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1521(5)
_cell_length_b                   16.6632(6)
_cell_length_c                   27.464(1)
_cell_measurement_temperature    183(2)
_cell_volume                     5531.1(4)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.0803
_diffrn_reflns_av_sigmaI/netI    0.1099
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            10352
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         4.04
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_T_max  0.9676
_exptl_absorpt_correction_T_min  0.9014
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2164
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    rigid-group
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+3.4363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1316
_reflns_number_gt                3974
_reflns_number_total             5593
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991225h_2.cif
_cod_data_source_block           1
_cod_database_code               4320843