Bis(R-bipyridyl)ruthenium bibenzimidazole complexes (R = H, Me or But): supramolecular arrangement via hydrogen bonds, photo- and electro-chemical properties and reactivity towards carbon dioxide
Sven Rau; Mario Ruben; Torsten Büttner; Christian Temme; Sylvana Dautz; Helmar Görls; Manfred Rudolph; Dirk Walther; Andre Brodkorb; Marco Duati; Christine O'Connor; Johannes G. Vos; J. Chem. Soc., Dalton Trans.  (2000) 3649–3657; doi:10.1039/b003992f

data_7009842
_publ_section_title
;
 Bis(R-bipyridyl)ruthenium bibenzimidazole complexes
 (R&#x00A0;=&#x00A0;H, Me or But): supramolecular arrangement via
 hydrogen bonds, photo- and electro-chemical properties and reactivity
 towards carbon dioxide
;
_journal_issue                   20
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              3649
_journal_page_last               3657
_journal_paper_doi               10.1039/b003992f
_journal_year                    2000
_chemical_formula_sum            'C104 H140 F12 N12 O6 P2 Ru2'
_chemical_formula_weight         2146.36
_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                80.763(2)
_cell_angle_beta                 88.971(2)
_cell_angle_gamma                75.717(2)
_cell_formula_units_Z            1
_cell_length_a                   12.3749(3)
_cell_length_b                   14.4512(4)
_cell_length_c                   16.6108(5)
_cell_measurement_temperature    183(2)
_cell_volume                     2840.67(14)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20676
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_T_max  0.9302
_exptl_absorpt_correction_T_min  0.8915
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1122
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    rigid-group
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         11432
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0807P)^2^+3.7959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1686
_reflns_number_gt                9084
_reflns_number_total             11432
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003992f.txt
_cod_data_source_block           fo966
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009842