Catalytic Water Oxidation by Mononuclear Ru Complexes with an Anionic Ancillary Ligand
Lianpeng Tong; A. Ken Inge; Lele Duan; Lei Wang; Xiaodong Zou; Licheng Sun; Inorganic Chemistry 52 (2013) 2505–2518; doi:10.1021/ic302446h

data_4333997
_publ_section_title
;
 Catalytic Water Oxidation by Mononuclear Ru Complexes with an Anionic
 Ancillary Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2505
_journal_page_last               2518
_journal_paper_doi               10.1021/ic302446h
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C21 H19 F6 N4 O4 P Ru'
_chemical_formula_weight         637.44
_chemical_name_common            Ru09
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.1361(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.25512(12)
_cell_length_b                   8.46996(8)
_cell_length_c                   23.8036(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2415.60(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            50913
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.11
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95214
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.134
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.070
_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     410
_refine_ls_number_reflns         4932
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0674P)^2^+0.9664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                4275
_reflns_number_total             4932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302446h_si_002.cif
_cod_data_source_block           ru09
_cod_original_cell_volume        2415.60(4)
_cod_database_code               4333997