Redirecting Electron Transfer in Photosystem II from Water to Redox-Active Metal Complexes
Gözde Ulas; Gary W. Brudvig; Journal of the American Chemical Society 133 (2011) 13260–13263; doi:10.1021/ja2049226

data_4106665
_publ_section_title
;
 Redirecting Electron Transfer in Photosystem II from Water to
 Redox-Active Metal Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13260
_journal_page_last               13263
_journal_paper_doi               10.1021/ja2049226
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'Co Fe N12 C36 H31 O4.50'
_chemical_formula_sum            'C36 H31 Co Fe N12 O4.5'
_chemical_formula_weight         818.50
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.864(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   40.1663(7)
_cell_length_b                   10.01050(18)
_cell_length_c                   18.0352(13)
_cell_measurement_reflns_used    18645
_cell_measurement_temperature    93
_cell_measurement_theta_max      65.89
_cell_measurement_theta_min      6.62
_cell_volume                     7144.5(6)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 11.111
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30372
_diffrn_reflns_theta_full        65.89
_diffrn_reflns_theta_max         65.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.404
_exptl_absorpt_correction_T_max  0.553
_exptl_absorpt_correction_T_min  0.455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       block
_exptl_crystal_F_000             3360.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.420
_refine_ls_extinction_coef       0.00004(2)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     532
_refine_ls_number_reflns         5916
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0537P)^2^+9.2419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                5318
_reflns_number_total             6244
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja2049226_si_002.cif
_cod_data_source_block           '_gu01'
_cod_original_formula_sum        'Co Fe N12 C36 H31 O4.50'
_cod_database_code               4106665