Redox Mediator Effect on Water Oxidation in a Ruthenium-Based Chromophore-Catalyst Assembly
Michael R. Norris; Javier J. Concepcion; Daniel P. Harrison; Robert A. Binstead; Dennis L. Ashford; Zhen Fang; Joseph L. Templeton; Thomas J. Meyer; Journal of the American Chemical Society 135 (2013) 2080–2083; doi:10.1021/ja311645d

data_4119334
_publ_contact_author_name
;
;
_publ_section_title
;
 Redox Mediator Effect on Water Oxidation in a Ruthenium-Based
 Chromophore-Catalyst Assembly
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2080
_journal_page_last               2083
_journal_paper_doi               10.1021/ja311645d
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C61 H49 N13 Ru2, 4(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C65 H55 F24 N15 P4 Ru2'
_chemical_formula_weight         1828.26
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-02-09
_audit_creation_method
;
  Olex2 1.2-alpha
  (compiled Feb  7 2012 12:21:09, GUI svn.r4069)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.3520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7041(3)
_cell_length_b                   24.2162(5)
_cell_length_c                   21.1778(4)
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.08
_cell_measurement_theta_min      2.79
_cell_volume                     6934.7(2)
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43822
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         70.15
_diffrn_reflns_theta_min         2.79
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.477
_exptl_absorpt_correction_T_max  0.7736
_exptl_absorpt_correction_T_min  0.3297
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
R(int) was 0.0883 before and 0.0564 after correction.
The Ratio of minimum to maximum transmission is 0.4262.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_description       plate
_exptl_crystal_F_000             3656
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.076
_refine_diff_density_max         1.911
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     995
_refine_ls_number_reflns         12696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0816P)^2^+9.5213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1366
_reflns_number_gt                10880
_reflns_number_total             12696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja311645d_si_002.cif
_cod_data_source_block           x1202005
_cod_database_code               4119334