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_4308873
_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_sum            'C64 H100 K2 O12 Ru2'
_chemical_formula_weight         1341.82
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   30.572(3)
_cell_length_b                   30.572(3)
_cell_length_c                   19.309(3)
_cell_measurement_reflns_used    6533
_cell_measurement_temperature    223.2
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      3.8
_cell_volume                     15629(3)
_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 0.9977
_diffrn_measured_fraction_theta_max 0.9977
_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  0.026
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35529
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   Coppens_numerical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.94
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4868
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.0008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00070|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0420
_reflns_number_gt                4868
_reflns_number_total             7385
_reflns_threshold_expression     F^2^>4.0\s(F^2^)
_cod_data_source_file            ic048250usi20041213_123156_2.cif
_cod_data_source_block           complex_5c'
_cod_original_sg_symbol_H-M      'R -3 '
_cod_original_formula_sum        'C64 H100 K2 O12 Ru2 '
_cod_database_code               4308873