Effects of Countercations on the Structures and Redox and Spectroscopic Properties of Diruthenium Catecholate Complexes with Ligand-Unsupported Ru-Ru Bonds
Ho-Chol Chang; Katsunori Mochizuki; Susumu Kitagawa; Inorganic Chemistry 44 (2005) 3810–3817; doi:10.1021/ic048250u

data_4308872
_publ_section_title
;
Effects of Countercations on the Structures and Redox and Spectroscopic
Properties of Diruthenium Catecholate Complexes with Ligand-Unsupported
Ru-Ru Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3810
_journal_page_last               3817
_journal_paper_doi               10.1021/ic048250u
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C72 H120 Li2 O16 Ru2 '
_chemical_formula_sum            'C72 H120 Li2 O16 Ru2'
_chemical_formula_weight         1457.75
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.7951(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.1297(3)
_cell_length_b                   16.192(1)
_cell_length_c                   21.645(2)
_cell_measurement_reflns_used    9216
_cell_measurement_temperature    223.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.6
_cell_volume                     3831.7(4)
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_measured_fraction_theta_full 0.9763
_diffrn_measured_fraction_theta_max 0.9763
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25435
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   Coppens_numerical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.62
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.668
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6898
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00112|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0621
_reflns_number_gt                6898
_reflns_number_total             7938
_reflns_threshold_expression     F^2^>4.0\s(F^2^)
_cod_data_source_file            ic048250usi20041213_123156_1.cif
_cod_data_source_block           complex_5a'
_cod_original_cell_volume        3831.6(4)
_cod_original_formula_sum        'C72 H120 Li2 O16 Ru2 '
_cod_database_code               4308872