Direct Probing of Photoinduced Electron Transfer in a Self-Assembled Biomimetic [2Fe2S]-Hydrogenase Complex Using Ultrafast Vibrational Spectroscopy.
Li, Ping; Amirjalayer, Saeed; Hartl, František; Lutz, Martin; Bruin, Bas de; Becker, René; Woutersen, Sander; Reek, Joost N. H.; Inorganic chemistry 53 (2014) 5373–5383; doi:10.1021/ic500777d

data_4338227
_publ_section_title
;
 Direct Probing of Photoinduced Electron Transfer in a Self-Assembled
 Biomimetic [2Fe2S]-Hydrogenase Complex Using Ultrafast Vibrational
 Spectroscopy.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5373
_journal_page_last               5383
_journal_paper_doi               10.1021/ic500777d
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C24 H10 Fe2 N2 O8 S2'
_chemical_formula_sum            'C24 H10 Fe2 N2 O8 S2'
_chemical_formula_weight         630.16
_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   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.982(1)
_cell_angle_beta                 83.755(1)
_cell_angle_gamma                89.443(1)
_cell_formula_units_Z            2
_cell_length_a                   8.74450(19)
_cell_length_b                   10.9643(2)
_cell_length_c                   13.2242(3)
_cell_measurement_reflns_used    25620
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      35.00
_cell_measurement_theta_min      1.97
_cell_volume                     1191.13(4)
_computing_cell_refinement       Peakref
_computing_data_collection       Apex2
_computing_data_reduction        'Eval15, TWINABS-2012/1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF-08 (Beurskens et al., 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_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  0.0122
_diffrn_reflns_av_sigmaI/netI    0.0111
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35682
_diffrn_reflns_theta_full        35.40
_diffrn_reflns_theta_max         35.40
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.448
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS-2012/1
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         10457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0204
_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^)+(0.0289P)^2^+0.2887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0572
_reflns_number_gt                9754
_reflns_number_total             10457
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic500777d_si_002.cif
_cod_data_source_block           l0455a
_cod_depositor_comments
'Adding full bibliography for 4338227--4338229.cif.'
_cod_database_code               4338227