Structural and spectroscopic characterization of a diruthenium o-dioxolene complex possessing a singly occupied molecular orbital delocalized over the entire molecule, [Ru2(3,6-DTBDiox)4]-.
Mochizuki, Katsunori; Kawamura, Takashi; Chang, Ho-Chol; Kitagawa, Susumu; Inorganic chemistry 45 (2006) 3990–3997; doi:10.1021/ic052180p

data_4350202
_publ_section_title
;
 Structural and spectroscopic characterization of a diruthenium
 o-dioxolene complex possessing a singly occupied molecular orbital
 delocalized over the entire molecule, [Ru2(3,6-DTBDiox)4]-.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3990
_journal_page_last               3997
_journal_paper_doi               10.1021/ic052180p
_journal_volume                  45
_journal_year                    2006
_chemical_absolute_configuration ad
_chemical_formula_sum            'C75 H122 N O9 Ru2'
_chemical_formula_weight         1383.88
_space_group_IT_number           91
_space_group_name_Hall           'P 4w 2c'
_space_group_name_H-M_alt        'P 41 2 2'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      91
_symmetry_space_group_name_H-M   'P 41 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0100(5)
_cell_length_b                   13.0100(5)
_cell_length_c                   45.730(2)
_cell_measurement_reflns_used    14964
_cell_measurement_temperature    223.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     7740.3(5)
_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 0.9934
_diffrn_measured_fraction_theta_max 0.9934
_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  0.024
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            73853
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   Coppens_numerical
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.56
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.00(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     395
_refine_ls_number_reflns         7579
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.0018
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0434
_reflns_number_gt                7579
_reflns_number_total             5106
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ic052180psi20051223_020710.cif
_cod_data_source_block           (n-Bu4N)[Ru2(36DTBDiox)4]_acetone_(2_acetone)
_cod_original_sg_symbol_H-M      'P 41 2 2     '
_cod_original_formula_sum        'C75 H122 N O9 Ru2 '
_cod_database_code               4350202