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_4328612
_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         '2(C28 H26 N4 O3 Ru), 2(C H2 Cl2), H O '
_chemical_formula_sum            'C58 H57 Cl4 N8 O7 Ru2'
_chemical_formula_weight         1322.06
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.167(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.063(4)
_cell_length_b                   13.802(4)
_cell_length_c                   25.853(6)
_cell_measurement_reflns_used    65
_cell_measurement_temperature    299
_cell_measurement_theta_max      19.1
_cell_measurement_theta_min      4.7
_cell_volume                     6064(3)
_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    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      299
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.044
_diffrn_reflns_av_sigmaI/netI    0.046
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            33498
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         4.6
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       Block
_exptl_crystal_F_000             2692
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6927
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.082
_refine_ls_R_factor_gt           0.049
_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\^)+(0.0590P)\^2\^+16.6924P]
 where P=(Fo\^2\^+2Fc\^2\^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.115
_refine_ls_wR_factor_ref         0.131
_reflns_number_gt                4845
_reflns_number_total             6927
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic201348u_si_002_1.cif
_cod_data_source_block           II
_cod_original_cell_volume        6064.(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4328612