Fundamental electron-transfer and proton-coupled electron-transfer properties of Ru(iv)-oxo complexes.
Kotani, Hiroaki; Shimomura, Hinatsu; Horimoto, Momoka; Ishizuka, Tomoya; Shiota, Yoshihito; Yoshizawa, Kazunari; Yanagisawa, Sachiko; Kawahara-Nakagawa, Yuka; Kubo, Minoru; Kojima, Takahiko; Dalton transactions (Cambridge, England : 2003) 48 (2019) 13154–13161; doi:10.1039/c9dt02734c

data_7700578
_publ_section_title
;
 Fundamental electron-transfer and proton-coupled electron-transfer
 properties of Ru(iv)-oxo complexes.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13154
_journal_page_last               13161
_journal_paper_doi               10.1039/c9dt02734c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C23 H25 F12 N5 O P2 Ru'
_chemical_formula_weight         778.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-07-03 deposited with the CCDC.    2019-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.214(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.0227(16)
_cell_length_b                   17.867(4)
_cell_length_c                   10.601(2)
_cell_measurement_reflns_used    6554
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.33
_cell_volume                     1434.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0135
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8273
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.644
_diffrn_reflns_theta_min         2.034
_exptl_absorpt_coefficient_mu    0.765
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.110
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_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3452
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[?s^2^(Fo^2^)+(0.0281P)^2^+0.9532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0578
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3302
_reflns_number_total             3452
_reflns_threshold_expression     'I > 2?s(I)'
_cod_data_source_file            c9dt02734c2.cif
_cod_data_source_block           Momoka2
_cod_depositor_comments
'Adding full bibliography for 7700578--7700580.cif.'
_cod_database_code               7700578
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.674
_shelx_estimated_absorpt_t_max   0.921
_shelx_res_checksum              22205
_shelx_fab_checksum              94366