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_4333998
_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            'C19 H20 Cl N5 O4 Ru'
_chemical_formula_weight         518.92
_chemical_name_common            Ru08
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.080(3)
_cell_angle_beta                 91.030(3)
_cell_angle_gamma                110.513(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3799(4)
_cell_length_b                   11.1676(4)
_cell_length_c                   12.2351(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1222.51(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12313
_diffrn_reflns_theta_full        23.53
_diffrn_reflns_theta_max         23.53
_diffrn_reflns_theta_min         4.13
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         3448
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0548P)^2^+0.0995P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                3071
_reflns_number_total             3448
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302446h_si_004.cif
_cod_data_source_block           ru08
_cod_original_cell_volume        1222.51(8)
_cod_database_code               4333998