Light-induced water oxidation catalyzed by an oxido-bridged triruthenium complex with a Ru-O-Ru-O-Ru motif
Yuta; Tsubonouchi; Shu; Lin; Alexander; R.; Parent; Gary; W.; Brudvig; Ken; Sakai; Chem.Commun. 52 (2016) 8018–; doi:

data_7119450
_publ_section_title
;
 Light-induced water oxidation catalyzed by an oxido-bridged triruthenium
 complex with a Ru-O-Ru-O-Ru motif
;
_journal_name_full               Chem.Commun.
_journal_page_first              8018
_journal_volume                  52
_journal_year                    2016
_chemical_formula_iupac          'C60 H74 B2 F8 N10 O20 Ru3'
_chemical_formula_moiety         'C60 H74 B2 F8 N10 O20 Ru3'
_chemical_formula_sum            'C60 H74 B2 F8 N10 O20 Ru3'
_chemical_formula_weight         1732.12
_chemical_name_systematic        {[RuIII(bda)(pic)2(?-O)]2RuIV(pic)2(H2O)2}2+
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-04-04 deposited with the CCDC.
2016-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.150(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.515(5)
_cell_length_b                   14.999(5)
_cell_length_c                   15.692(5)
_cell_measurement_reflns_used    4956
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      1.82
_cell_volume                     3397(2)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'KENX (Sakai, 2004)'
_computing_publication_material
;
SHELXL97, TEXSAN (Molecular Structure Corporation, 2001), 
KENX, and ORTEP (Johnson, 1976)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device
'Bruker SMART APEX CCD-detector diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode with a mirror focusing unit'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1028
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33103
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        NONE
_diffrn_standards_number         NONE
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, G. M., 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.160
_refine_diff_density_min         -0.484
_refine_ls_extinction_coef       0.00096(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         6158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0272P)^2^+5.5635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                4727
_reflns_number_total             6158
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c6cc02816k2.cif
_cod_data_source_block           rut2k
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 
;
_cod_original_cell_volume        3396.6(19)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7119450