Toward Controlling Water Oxidation Catalysis: Tunable Activity of Ruthenium Complexes with Axial Imidazole/DMSO Ligands
Lei Wang; Lele Duan; Beverly Stewart; Maoping Pu; Jianhui Liu; Timofei Privalov; Licheng Sun; Journal of the American Chemical Society 134 (2012) 18868–18880; doi:10.1021/ja309805m

data_4118910
_publ_section_title
;
 Toward Controlling Water Oxidation Catalysis: Tunable Activity of
 Ruthenium Complexes with Axial Imidazole/DMSO Ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18868
_journal_page_last               18880
_journal_paper_doi               10.1021/ja309805m
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C19 H19 Br Cl2 N4 O5 Ru S'
_chemical_formula_weight         667.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                90.829(7)
_cell_angle_beta                 102.188(7)
_cell_angle_gamma                94.639(8)
_cell_formula_units_Z            4
_cell_length_a                   8.652(4)
_cell_length_b                   14.984(8)
_cell_length_c                   19.066(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2407(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0820
_diffrn_reflns_av_sigmaI/netI    0.2067
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11688
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    2.659
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.132
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         8132
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1889
_refine_ls_R_factor_gt           0.0912
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1174P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1975
_refine_ls_wR_factor_ref         0.2473
_reflns_number_gt                4072
_reflns_number_total             8132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja309805m_si_002.cif
_cod_data_source_block           z
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