Proton-Coupled Electron Transfer in Ruthenium(II)-Pterin Complexes: Formation of Ruthenium-Coordinated Pterin Radicals and Their Electronic Structures
Soushi Miyazaki; Takahiko Kojima; Taisuke Sakamoto; Tetsuya Matsumoto; Kei Ohkubo; Shunichi Fukuzumi; Inorganic Chemistry 47 (2008) 333–343; doi:10.1021/ic701759c

data_4304288
_publ_section_title
;
Proton-Coupled Electron Transfer in Ruthenium(II)-Pterin Complexes:
Formation of Ruthenium-Coordinated Pterin Radicals and Their Electronic
Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              333
_journal_page_last               343
_journal_paper_doi               10.1021/ic701759c
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C26 H26 Cl N9 O8 Ru '
_chemical_formula_sum            'C26 H26 Cl N9 O8 Ru'
_chemical_formula_weight         729.07
_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             2007-09-07
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                71.896(10)
_cell_angle_beta                 84.248(11)
_cell_angle_gamma                81.492(11)
_cell_formula_units_Z            2
_cell_length_a                   9.417(3)
_cell_length_b                   10.993(4)
_cell_length_c                   16.114(5)
_cell_measurement_reflns_used    3955
_cell_measurement_temperature    103.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      5.0
_cell_volume                     1565.5(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11560
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             740.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.67
_refine_diff_density_min         -1.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     385
_refine_ls_number_reflns         6742
_refine_ls_R_factor_gt           0.0874
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1335P)^2^+11.7257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2616
_reflns_number_gt                5320
_reflns_number_total             6742
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic701759c-file004.cif
_cod_data_source_block           '__060109_dmpClO4_2'
_cod_original_cell_volume        1565.4(9)
_cod_original_formula_sum        'C26 H26 Cl N9 O8 Ru '
_cod_database_code               4304288