A New Dinuclear Ruthenium Complex as an Efficient Water Oxidation Catalyst
Yunhua Xu; Torbjörn Åkermark; Viktor Gyollai; Dapeng Zou; Lars Eriksson; Lele Duan; Rong Zhang; Björn Åkermark; Licheng Sun; Inorganic Chemistry 48 (2009) 2717–2719; doi:10.1021/ic802052u

data_4301808
_publ_contact_author             'Lars Eriksson'
_publ_contact_author_email       lerik@struc.su.se
_publ_section_title
;
A New Dinuclear Ruthenium Complex as an Efficient Water Oxidation Catalyst
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2717
_journal_page_last               2719
_journal_paper_doi               10.1021/ic802052u
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C80 H81 F6 N10 O4 P Ru2'
_chemical_formula_weight         1593.66
_chemical_name_common
'An Ru-complex with efficient catalytic properties for water oxidation'
_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           'Manual editing of the cif from SHELXL-97'
_cell_angle_alpha                111.345(8)
_cell_angle_beta                 97.635(8)
_cell_angle_gamma                108.915(9)
_cell_formula_units_Z            1
_cell_length_a                   11.7761(11)
_cell_length_b                   12.7699(12)
_cell_length_c                   14.5373(13)
_cell_measurement_reflns_used    6919
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.2424
_cell_measurement_theta_min      3.7262
_cell_volume                     1846.5(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_molecular_graphics    'Diamond (Bergerhoff,1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.5467
_diffrn_measured_fraction_theta_full 0.833
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_device_type  'Excalibur-II with Sapphire-III CCD'
_diffrn_measurement_method       '\w scans at different \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source''
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.1164
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16905
_diffrn_reflns_theta_full        32.32
_diffrn_reflns_theta_max         32.32
_diffrn_reflns_theta_min         3.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.187
_refine_diff_density_min         -1.312
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         10966
_refine_ls_number_restraints     173
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0778P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1427
_reflns_number_gt                7106
_reflns_number_total             10966
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic802052u_si_003.cif
_cod_data_source_block           r2
_cod_original_cell_volume        1846.5(3)
_cod_database_code               4301808