Substituent-Directed Structural and Physicochemical Controls of Diruthenium Catecholate Complexes with Ligand-Unsupported Ru-Ru Bonds
Ho-Chol Chang; Katsunori Mochizuki; Susumu Kitagawa; Inorganic Chemistry 44 (2005) 3799–3809; doi:10.1021/ic048251m

data_4308879
_publ_section_title
;
Substituent-Directed Structural and Physicochemical Controls of Diruthenium
Catecholate Complexes with Ligand-Unsupported Ru-Ru Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3799
_journal_page_last               3809
_journal_paper_doi               10.1021/ic048251m
_journal_volume                  44
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_sum            'C72 H112 Na2 O12 Ru2'
_chemical_formula_weight         1417.79
_space_group_IT_number           151
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      151
_symmetry_space_group_name_Hall  'P 31 2 (0 0 4)'
_symmetry_space_group_name_H-M   'P 31 1 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   13.8142(5)
_cell_length_b                   13.8142(5)
_cell_length_c                   33.628(2)
_cell_measurement_reflns_used    8605
_cell_measurement_temperature    223.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5557.5(4)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_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_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.9976
_diffrn_measured_fraction_theta_max 0.9976
_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  0.051
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            56850
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   Coppens_numerical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.75
_refine_diff_density_min         -1.10
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.2(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     322
_refine_ls_number_reflns         2254
_refine_ls_R_factor_gt           0.0934
_refine_ls_shift/su_max          0.0120
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.01000|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1329
_reflns_number_gt                2254
_reflns_number_total             4526
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ic048251msi20041213_123224_4.cif
_cod_data_source_block           complex6b'
_cod_original_cell_volume        5557.6(4)
_cod_original_sg_symbol_H-M      'P 31 1 2 '
_cod_original_formula_sum        'C72 H112 Na2 O12 Ru2 '
_cod_database_code               4308879