Proton-Coupled Electron Shuttling in a Covalently Linked Ruthenium-Copper Heterodinuclear Complex
Tomoya Ishizuka; Kengo Tobita; Yuichi Yano; Yoshihito Shiota; Kazunari Yoshizawa; Shunichi Fukuzumi; Takahiko Kojima; Journal of the American Chemical Society 133 (2011) 18570–18573; doi:10.1021/ja208141b

data_4107138
_publ_section_title
;
 Proton-Coupled Electron Shuttling in a Covalently Linked Ruthenium-Copper
 Heterodinuclear Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18570
_journal_page_last               18573
_journal_paper_doi               10.1021/ja208141b
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C24 H21 Cl2 F6 N6 O P Ru'
_chemical_formula_weight         726.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.144(3)
_cell_angle_beta                 79.217(3)
_cell_angle_gamma                70.279(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8202(16)
_cell_length_b                   12.356(2)
_cell_length_c                   14.331(3)
_cell_measurement_temperature    296(2)
_cell_volume                     1443.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7100
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6577
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0714P)^2^+2.7702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1518
_reflns_number_gt                3739
_reflns_number_total             5173
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja208141b_si_001.cif
_cod_data_source_block           tobita
_cod_database_code               4107138