Catalytic Water Oxidation by Single-Site Ruthenium Catalysts
Javier J. Concepcion; Jonah W. Jurss; Michael R. Norris; Zuofeng Chen; Joseph L. Templeton; Thomas J. Meyer; Inorganic Chemistry 49 (2010) 1277–1279; doi:10.1021/ic901437e

data_4314747
_publ_section_title
;
 Catalytic Water Oxidation by Single-Site Ruthenium Catalysts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1277
_journal_page_last               1279
_journal_paper_doi               10.1021/ic901437e
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C28 H24 N6 O Ru, 2(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C28 H28 Cl2 N6 O11 Ru'
_chemical_formula_weight         796.53
_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                103.936(6)
_cell_angle_beta                 110.074(6)
_cell_angle_gamma                94.635(6)
_cell_formula_units_Z            4
_cell_length_a                   13.8740(10)
_cell_length_b                   15.2143(11)
_cell_length_c                   16.5727(13)
_cell_measurement_reflns_used    3493
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.00
_cell_measurement_theta_min      3.04
_cell_volume                     3137.3(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1261
_diffrn_reflns_av_sigmaI/netI    0.1476
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21471
_diffrn_reflns_theta_full        69.67
_diffrn_reflns_theta_max         69.67
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    6.234
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 SADABS'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     915
_refine_ls_number_reflns         10228
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1537
_reflns_number_gt                5893
_reflns_number_total             10228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901437e_si_002.cif
_cod_data_source_block           c09291
_cod_database_code               4314747