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_4320842
_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            'C57 H70.5 Cl2 N11.5 O Ru'
_chemical_formula_weight         1104.72
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                83.201(2)
_cell_angle_beta                 75.194(2)
_cell_angle_gamma                73.809(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1079(4)
_cell_length_b                   13.0210(3)
_cell_length_c                   19.9806(7)
_cell_measurement_temperature    183(2)
_cell_volume                     2920.93(16)
_computing_cell_refinement       DENZO
_computing_data_collection       DENZO
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       phi-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  0.028
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15572
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    0.408
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       prism
_exptl_crystal_F_000             1158
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.008
_refine_ls_goodness_of_fit_obs   1.019
_refine_ls_hydrogen_treatment    rigid-group/isotropically
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         7650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_restrained_S_obs      1.019
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_obs          0.0375
_refine_ls_shift/esd_max         0.011
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+2.8548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1050
_refine_ls_wR_factor_obs         0.1002
_reflns_number_observed          7244
_reflns_number_total             7871
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic991225h_1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+2.8548P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+2.8548P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom/difmap' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        2920.9(2)
_cod_original_formula_sum        'C57 H70.50 Cl2 N11.50 O Ru'
_cod_database_code               4320842