Structural, Physicochemical, and Reactivity Properties of an All-Inorganic, Highly Active Tetraruthenium Homogeneous Catalyst for Water Oxidation
Yurii V. Geletii; Claire Besson; Yu Hou; Qiushi Yin; Djamaladdin G. Musaev; David Quiñonero; Rui Cao; Kenneth I. Hardcastle; Anna Proust; Paul Kögerler; Craig L. Hill; Journal of the American Chemical Society 131 (2009) 17360–17370; doi:10.1021/ja907277b

data_4105405
_publ_section_title
;
 Structural, Physicochemical, and Reactivity Properties of an
 All-Inorganic, Highly Active Tetraruthenium Homogeneous Catalyst for
 Water Oxidation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17360
_journal_page_last               17370
_journal_paper_doi               10.1021/ja907277b
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'H12 Ce2.50 K N0.50 O82 Ru4 Si2 W20'
_chemical_formula_sum            'Ce2.5 H12 K N0.5 O82 Ru4 Si2 W20'
_chemical_formula_weight         5857.96
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.564(10)
_cell_angle_beta                 99.400(10)
_cell_angle_gamma                91.116(11)
_cell_formula_units_Z            2
_cell_length_a                   16.083(3)
_cell_length_b                   18.405(4)
_cell_length_c                   20.111(4)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.28
_cell_volume                     5723(2)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            90897
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    21.662
_exptl_absorpt_correction_T_max  0.2761
_exptl_absorpt_correction_T_min  0.1118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.772
_exptl_crystal_description       block
_exptl_crystal_F_000             5747
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         7.674
_refine_diff_density_min         -5.229
_refine_diff_density_rms         0.481
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     782
_refine_ls_number_reflns         23311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0541
_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^)+(0.1450P)^2^+55.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1867
_refine_ls_wR_factor_ref         0.1961
_reflns_number_gt                20116
_reflns_number_total             23311
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja907277b_si_002.cif
_cod_data_source_block           Ce2.5K(NH4)0.5-1(+1)
_cod_original_cell_volume        5723.2(19)
_cod_original_formula_sum        'H12 Ce2.50 K N0.50 O82 Ru4 Si2 W20'
_cod_database_code               4105405