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_7700580
_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 H23 F12 N5 O P2 Ru'
_chemical_formula_weight         776.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_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                 91.529(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_theta_min      2.45
_cell_volume                     2830(2)
_computing_cell_refinement       'Bruker SAINT'
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_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 0.989
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_Laue_measured_fraction_full 0.989
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_exptl_absorpt_coefficient_mu    0.776
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[?s^2^(Fo^2^)+(0.1351P)^2^+14.6148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2176
_refine_ls_wR_factor_ref         0.2419
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4449
_reflns_number_total             6533
_reflns_threshold_expression     'I > 2?s(I)'
_cod_data_source_file            c9dt02734c2.cif
_cod_data_source_block           Momoka1
_cod_depositor_comments
'Adding full bibliography for 7700578--7700580.cif.'
_cod_database_code               7700580
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.873
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