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_4308878
_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_formula_sum            'C72 H120 Na2 O16 Ru2'
_chemical_formula_weight         1489.85
_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                 100.146(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.073(2)
_cell_length_b                   16.211(2)
_cell_length_c                   22.136(3)
_cell_measurement_reflns_used    14866
_cell_measurement_temperature    223.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3911.4(10)
_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 14.71
_diffrn_measured_fraction_theta_full 0.9543
_diffrn_measured_fraction_theta_max 0.9543
_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  0.028
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29621
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   Coppens_numerical
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.321
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5649
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0549
_reflns_number_gt                5649
_reflns_number_total             8565
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ic048251msi20041213_123224_3.cif
_cod_data_source_block           complex5b'
_cod_original_cell_volume        3911.5(9)
_cod_original_formula_sum        'C72 H120 Na2 O16 Ru2 '
_cod_database_code               4308878