Electron Delocalization from the Fullerene Attachment to the Diiron Core within the Active-Site Mimics of [FeFe]Hydrogenase
Yu-Chiao Liu; Tao-Hung Yen; Yu-Jan Tseng; Ching-Han Hu; Gene-Hsiang Lee; Ming-Hsi Chiang; Inorganic Chemistry 51 (2012) 5997–5999; doi:10.1021/ic3007298

data_4329392
_publ_section_title
;
 Electron Delocalization from the Fullerene Attachment to the Diiron Core
 within the Active-Site Mimics of [FeFe]Hydrogenase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5997
_journal_page_last               5999
_journal_paper_doi               10.1021/ic3007298
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C84 H15 Fe2 O5 P S4'
_chemical_formula_weight         1374.87
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 100.0104(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1324(2)
_cell_length_b                   18.2639(3)
_cell_length_c                   25.9839(4)
_cell_measurement_reflns_used    30850
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.37
_cell_volume                     5202.65(15)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       '\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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
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_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
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_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_description       block
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         11894
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0842P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1407
_reflns_number_gt                8387
_reflns_number_total             11894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3007298_si_002.cif
_cod_data_source_block           ic14866
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_cod_database_code               4329392