Structures and Properties of Ruthenium(II) Complexes of Pyridylamine Ligands with Oxygen-Bound Amide Moieties: Regulation of Structures and Proton-Coupled Electron Transfer
Takahiko Kojima; Ken-ichi Hayashi; Yoshihisa Matsuda; Inorganic Chemistry 43 (2004) 6793–6804; doi:10.1021/ic0495665

data_4311781
_publ_section_title
;
 Structures and Properties of Ruthenium(II) Complexes of Pyridylamine
 Ligands with Oxygen-Bound Amide Moieties: Regulation of Structures and
 Proton-Coupled Electron Transfer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6793
_journal_page_last               6804
_journal_paper_doi               10.1021/ic0495665
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C26 H32 Cl F6 N6 O2 P Ru'
_chemical_formula_weight         742.07
_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'
_audit_creation_date             'Fri Apr 12 14:41:12 2002'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 162.6539(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.9965(1)
_cell_length_b                   11.7893(2)
_cell_length_c                   29.0517(1)
_cell_measurement_reflns_used    17885
_cell_measurement_temperature    133.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      0.7
_cell_volume                     2960.94(8)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_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 10.00
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9988
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27586
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.84
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6793
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.0099
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.04000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                4780
_reflns_number_total             6793
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_data_source_block           himitsu
_cod_original_cell_volume        2960.93(8)
_cod_original_formula_sum        'C26 H32 Cl F6 N6 O2 P Ru '
_cod_database_code               4311781