Synthesis, structure, spectroscopic properties, and electrochemical oxidation of ruthenium(II) complexes Incorporating monocarboxylate bipyridine ligands.
Nickita, Nickita; Belousoff, Matthew J.; Bhatt, Anand I.; Bond, Alan M.; Deacon, Glen B.; Gasser, Gilles; Spiccia, Leone; Inorganic chemistry 46 (2007) 8638–8651; doi:10.1021/ic700796m

data_4339524
_publ_section_title
;
 Synthesis, structure, spectroscopic properties, and electrochemical
 oxidation of ruthenium(II) complexes Incorporating monocarboxylate
 bipyridine ligands.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8638
_journal_page_last               8651
_journal_paper_doi               10.1021/ic700796m
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C128 H100 F42 N24 O8 P7 Ru4'
_chemical_formula_sum            'C128 H100 F42 N24 O8 P7 Ru4'
_chemical_formula_weight         3521.39
_chemical_name_common            RuBisBipyBipyCOOH
_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                 99.28(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   53.402(11)
_cell_length_b                   26.317(5)
_cell_length_c                   12.682(3)
_cell_measurement_reflns_used    215
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      4
_cell_volume                     17590(7)
_computing_cell_refinement       'DENZO (Nonius)'
_computing_data_collection       Collect(Nonius)
_computing_data_reduction        'DENZO (Nonius)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin Slice phi/omega'
_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  0.1225
_diffrn_reflns_av_sigmaI/netI    0.1472
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            62595
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.77
_diffrn_standards_decay_%        0.1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  0.9708
_exptl_absorpt_correction_T_min  0.9028
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Thin Plate'
_exptl_crystal_F_000             7036
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         15348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.1599
_refine_ls_R_factor_gt           0.0733
_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^)+(0.1051P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1729
_refine_ls_wR_factor_ref         0.2061
_reflns_number_gt                6627
_reflns_number_total             15348
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700796m-file001.cif
_cod_data_source_block           1
_cod_original_cell_volume        17590(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4339524