Insights into Ru-Based Molecular Water Oxidation Catalysts: Electronic and Noncovalent-Interaction Effects on Their Catalytic Activities
Lele Duan; Lei Wang; A. Ken Inge; Andreas Fischer; Xiaodong Zou; Licheng Sun; Inorganic Chemistry 52 (2013) 7844–7852; doi:10.1021/ic302687d

data_4335424
_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
;
 Insights into Ru-Based Molecular Water Oxidation Catalysts: Electronic
 and Noncovalent-Interaction Effects on Their Catalytic Activities
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7844
_journal_page_last               7852
_journal_paper_doi               10.1021/ic302687d
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C36 H54 N6 O12 Ru S2'
_chemical_formula_weight         928.04
_chemical_name_systematic
;
 ?
;
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-12-05T13:53:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 112.677(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.2732(7)
_cell_length_b                   8.1023(2)
_cell_length_c                   26.1598(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4160.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chupas, 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            34396
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87743
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       prism
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.141
_refine_diff_density_min         -1.604
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6141
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_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0571
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_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+11.1647P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1256
_reflns_number_gt                5728
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302687d_si_002.cif
_cod_data_source_block           fin
_cod_original_cell_volume        4160.38(19)
_cod_database_code               4335424