Terminal Hydride in [FeFe]-Hydrogenase Model Has Lower Potential for H2 Production Than the Isomeric Bridging Hydride
Bryan E. Barton; Thomas B. Rauchfuss; Inorganic Chemistry 47 (2008) 2261–2263; doi:10.1021/ic800030y

data_4304937
_publ_contact_author
; 
Scott R. Wilson 
University of Illinois 
School of Chemical Sciences, Box 59-1 
505 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
;
_publ_contact_author_email       srwilson@uiuc.edu
_publ_contact_author_fax         '1  217 244 8068'
_publ_contact_author_phone       '1  217 244 1708'
_publ_section_title
;
Terminal Hydride in [FeFe]-Hydrogenase Model Has Lower Potential for
H2 Production Than the Isomeric Bridging Hydride
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2261
_journal_page_last               2263
_journal_paper_doi               10.1021/ic800030y
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C57 H51 Fe2 O2 P4 S2, B F4'
_chemical_formula_sum            'C57 H51 B F4 Fe2 O2 P4 S2'
_chemical_formula_weight         1154.49
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
; 
2007-10-29   text and data added, beb 
;
_cell_angle_alpha                73.114(2)
_cell_angle_beta                 86.314(2)
_cell_angle_gamma                77.283(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3705(4)
_cell_length_b                   13.8439(5)
_cell_length_c                   17.8304(7)
_cell_measurement_reflns_used    7135
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.21
_cell_measurement_theta_min      2.46
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_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
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_computing_data_reduction
; 
SAINT V7.23A, XPREP V2005/2, SADABS V2007/4, TWINABS V2007/5 
(Bruker, 2005 & 2007) 
;
_computing_molecular_graphics    'SHELXTL V6.12 (Bruker, 2005)'
_computing_publication_material  'XCIF V6.12 (Bruker, 2005)'
_computing_structure_refinement  'SHELXTL V6.12 (Bruker, 2005)'
_computing_structure_solution    'SHELXTL V6.12 (Bruker, 2005)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'Bruker Kappa/ApexII CCD'
_diffrn_measurement_method       'profile data from \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_radiation_wavelength_id  ga80tas
_diffrn_reflns_av_R_equivalents  0.0455
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_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_theta_full        25.76
_diffrn_reflns_theta_max         25.76
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_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.9596
_exptl_absorpt_correction_T_min  0.8379
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL/XPREP V2005/2 (Bruker, 2005)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             1188
_exptl_crystal_id                ga80tas
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; 
The data crystal was mounted using epoxy to a 0.3 mm cryo-loop 
(Hampton Research) with the (2 3 -1) scattering planes roughly 
normal to the spindle axis. 
;
_exptl_crystal_size_max          0.30
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_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         9809
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0474P)^2^+1.2477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                6810
_reflns_number_total             9809
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800030y-file002.cif
_cod_data_source_block           ga80tas
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2619.83(17)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4304937