Water Oxidation Catalysis: Influence of Anionic Ligands upon the Redox Properties and Catalytic Performance of Mononuclear Ruthenium Complexes
Lianpeng Tong; Ying Wang; Lele Duan; Yunhua Xu; Xiao Cheng; Andreas Fischer; Mårten S. G. Ahlquist; Licheng Sun; Inorganic Chemistry 51 (2012) 3388–3398; doi:10.1021/ic201348u

data_4328613
_publ_contact_author_address
;
Division of Organic Chemistry
School of Chemical Science and Engineering
Royal Institute of Ecthnology
100 44 Stockholm
Sweden
;
_publ_contact_author_email       lichengs@kth.se
_publ_contact_author_name        'Licheng Sun'
_publ_section_title
;
 Water Oxidation Catalysis: Influence of Anionic Ligands upon the Redox
 Properties and Catalytic Performance of Mononuclear Ruthenium Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3388
_journal_page_last               3398
_journal_paper_doi               10.1021/ic201348u
_journal_volume                  51
_journal_year                    2012
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C33 H32 N6 Ru, 2(F6 P)'
_chemical_formula_sum            'C33 H32 F12 N6 P2 Ru'
_chemical_formula_weight         903.66
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2010-11-29 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.369(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0076(14)
_cell_length_b                   19.784(3)
_cell_length_c                   13.5054(11)
_cell_measurement_reflns_used    221
_cell_measurement_temperature    173
_cell_measurement_theta_max      21.5
_cell_measurement_theta_min      3.6
_cell_volume                     3669.3(7)
_computing_cell_refinement       Dirax
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.082
_diffrn_reflns_av_sigmaI/netI    0.072
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            57239
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         4.53
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       Block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.00
_refine_ls_R_factor_all          0.105
_refine_ls_R_factor_gt           0.040
_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^)+(0.0194P)^2^+5.4244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.065
_refine_ls_wR_factor_ref         0.081
_reflns_number_gt                4718
_reflns_number_total             8304
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic201348u_si_002_2.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4328613