Characterization of a Stable Ruthenium Complex with an Oxyl Radical
Katsuaki Kobayashi; Hideki Ohtsu; Tohru Wada; Tatsuhisa Kato; Koji Tanaka; Journal of the American Chemical Society 125 (2003) 6729–6739; doi:10.1021/ja0211510

data_4113773
_publ_section_title
;
 Characterization of a Stable Ruthenium Complex with an Oxyl Radical
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6729
_journal_page_last               6739
_journal_paper_doi               10.1021/ja0211510
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C29 H31 N3 O6 Ru'
_chemical_formula_weight         618.65
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.688(2)
_cell_length_b                   24.688(2)
_cell_length_c                   10.0934(9)
_cell_measurement_reflns_used    8191
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     6151.9(9)
_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    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.9979
_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  0.095
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            340
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Reddish Purple'
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.61
_refine_diff_density_min         -1.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.855
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     352
_refine_ls_number_reflns         3707
_refine_ls_R_factor_gt           0.048(>2.0sigma(I))
_refine_ls_shift/su_max          0.0765
_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         0.057(>2.0sigma(I))
_reflns_number_gt                2234
_reflns_number_total             3722
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0211510_3.cif
_cod_data_source_block           C29H31N3O6Ru
_cod_original_cell_volume        6152.0(8)
_cod_original_sg_symbol_H-M      'I -4 '
_cod_original_formula_sum        'C29 H31 N3 O6 Ru '
_cod_database_code               4113773