Isolated Seven-Coordinate Ru(IV) Dimer Complex with [HOHOH]-Bridging Ligand as an Intermediate for Catalytic Water Oxidation
Lele Duan; Andreas Fischer; Yunhua Xu; Licheng Sun; Journal of the American Chemical Society 131 (2009) 10397–10399; doi:10.1021/ja9034686

data_4104766
_publ_contact_author_address
;
Organic chemistry
School of chemical science and engineering
Royal Institute of Technology (KTH)
100 44 Stockholm
Sweden
;
_publ_contact_author_email       lichengs@kth.se
_publ_contact_author_fax         '+46(0)8 790 2333'
_publ_contact_author_name        'Licheng Sun'
_publ_contact_author_phone       '+46(0)8 790 8127'
_publ_section_title
;
 Isolated Seven-Coordinate Ru(IV) Dimer Complex with [HOHOH]-Bridging
 Ligand as an Intermediate for Catalytic Water Oxidation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10397
_journal_page_last               10399
_journal_paper_doi               10.1021/ja9034686
_journal_volume                  131
_journal_year                    2009
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C52 H53 F18 N10 O12 P3 Ru2'
_chemical_formula_sum            'C52 H53 F18 N10 O12 P3 Ru2'
_chemical_formula_weight         1647.080
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2009-02-23 # Formatted by publCIF
;
_cell_angle_alpha                79.70(2)
_cell_angle_beta                 87.324(13)
_cell_angle_gamma                83.863(15)
_cell_formula_units_Z            1
_cell_length_a                   8.2140(6)
_cell_length_b                   13.284(4)
_cell_length_c                   14.513(4)
_cell_measurement_reflns_used    58
_cell_measurement_temperature    173
_cell_measurement_theta_max      20.5
_cell_measurement_theta_min      6.2
_cell_volume                     1548.5(7)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'SIR97(Cascarano al.,Acta Cryst.,1996,A52,C-79)'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_sigmaI/netI    0.055
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31160
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         4.59
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_description       block
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         7067
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+1.8986P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                5578
_reflns_number_total             7067
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja9034686_si_003.cif
_cod_data_source_block           I
_cod_original_cell_volume        1548.6(6)
_cod_database_code               4104766