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_4311782
_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_moiety         'C40 H33 Cl F6 N6 O4 P Ru '
_chemical_formula_sum            'C40 H33 Cl F6 N6 O4 P Ru'
_chemical_formula_weight         943.23
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Sat Jun 12 16:09:03 2004'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                98.118(2)
_cell_angle_beta                 93.159(3)
_cell_angle_gamma                92.832(2)
_cell_formula_units_Z            2
_cell_length_a                   13.3675(5)
_cell_length_b                   14.3432(7)
_cell_length_c                   10.0746(6)
_cell_measurement_reflns_used    13128
_cell_measurement_temperature    103.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.2
_cell_volume                     1906.17(16)
_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  SHELXL97
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9802
_diffrn_measured_fraction_theta_max 0.9802
_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  0.033
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17129
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.14
_refine_diff_density_min         -0.99
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     541
_refine_ls_number_reflns         6575
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                6575
_reflns_number_total             8554
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ic0495665si20040702_022801.cif
_cod_data_source_block           kojima1
_cod_original_cell_volume        1906.2(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C40 H33 Cl F6 N6 O4 P Ru '
_cod_database_code               4311782