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_7009844
_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_moiety         'C36 H26 F6 N8 O6 Ru S2 * 3 H2 O'
_chemical_formula_sum            'C36 H32 F6 N8 O9 Ru S2'
_chemical_formula_weight         999.34
_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                 122.214(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.0290(10)
_cell_length_b                   16.2900(10)
_cell_length_c                   13.3542(6)
_cell_measurement_temperature    183(2)
_cell_volume                     4054.5(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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.1017
_diffrn_reflns_av_sigmaI/netI    0.0850
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20269
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  0.9442
_exptl_absorpt_correction_T_min  0.8358
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2002
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.154
_refine_diff_density_min         -1.579
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4590
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.0954
_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^)+(0.1208P)^2^+26.6231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2229
_refine_ls_wR_factor_ref         0.2407
_reflns_number_gt                3531
_reflns_number_total             4590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003992f.txt
_cod_data_source_block           fo1105
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7009844