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_4335425
_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_compound_source        'Local laboratory'
_chemical_formula_moiety         'C26 H26 N6 O4 Ru'
_chemical_formula_sum            'C26 H26 N6 O4 Ru'
_chemical_formula_weight         587.602
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2009-11-30 # Formatted by publCIF
;
_cell_angle_alpha                70.23(8)
_cell_angle_beta                 78.96(6)
_cell_angle_gamma                77.86(5)
_cell_formula_units_Z            2
_cell_length_a                   8.211(4)
_cell_length_b                   11.037(8)
_cell_length_c                   15.89(2)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    299
_cell_measurement_theta_max      16.3
_cell_measurement_theta_min      5.2
_cell_volume                     1313(2)
_computing_cell_refinement       Dirax
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_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       \w
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.078
_diffrn_reflns_av_sigmaI/netI    0.072
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18312
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         4.6
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.485
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       needle
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.837
_refine_diff_density_min         -1.146
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.078
_refine_ls_R_factor_gt           0.051
_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^)+(0.0393P)^2^+2.7591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.106
_refine_ls_wR_factor_ref         0.119
_reflns_number_gt                3523
_reflns_number_total             4581
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic302687d_si_003.cif
_cod_data_source_block           I
_cod_original_cell_volume        1314.(2)
_cod_database_code               4335425