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_4338228
_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         'C48 H32 Fe2 N2 O6 P2 S2'
_chemical_formula_sum            'C48 H32 Fe2 N2 O6 P2 S2'
_chemical_formula_weight         970.51
_chemical_name_systematic
;
 ?
;
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_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   difmap
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90
_cell_angle_beta                 102.6934(14)
_cell_angle_gamma                90
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_cell_volume                     4669.4(3)
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -21
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_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       -33
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
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_diffrn_reflns_theta_max         27.583
_diffrn_reflns_theta_min         1.330
_diffrn_source                   'sealed tube'
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_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2012/1
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_exptl_crystal_description       plate
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.09
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_refine_diff_density_min         -0.364
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         10767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0515P)^2^+3.9626P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1036
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8956
_reflns_number_total             10767
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic500777d_si_002.cif
_cod_data_source_block           l0500a
_cod_depositor_comments
'Adding full bibliography for 4338227--4338229.cif.'
_cod_database_code               4338228
_shelxl_version_number           2012-9
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_shelx_hkl_checksum              26880
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