Investigation of the Reduced High-Potential Iron-Sulfur Protein from Chromatium vinosumand Relevant Model Compounds: A Unified Picture of the Electronic Structure of [Fe4S4]2+ Systems through Magnetic and Optical Studies
Latévi M. Lawson Daku; Jacques Pécaut; Alix Lenormand-Foucaut; Béatrice Vieux-Melchior; Peter Iveson; Jeanne Jordanov; Inorganic Chemistry 42 (2003) 6824–6850; doi:10.1021/ic034494n

data_4312328
_publ_section_title
;
 Investigation of the Reduced High-Potential Iron-Sulfur Protein from
 Chromatium vinosumand Relevant Model Compounds: A Unified Picture of the
 Electronic Structure of [Fe4S4]2+ Systems through Magnetic and Optical
 Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6824
_journal_page_last               6850
_journal_paper_doi               10.1021/ic034494n
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C88.5 H95 Fe4 N2 O S8'
_chemical_formula_weight         1682.55
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   40.242(2)
_cell_length_b                   19.4218(11)
_cell_length_c                   22.3155(13)
_cell_measurement_temperature    293(2)
_cell_volume                     17441.2(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1031
_diffrn_reflns_av_sigmaI/netI    0.0957
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            59849
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7040
_refine_diff_density_max         1.357
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.422
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     941
_refine_ls_number_reflns         12442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.422
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0927
_refine_ls_shift/su_max          2.895
_refine_ls_shift/su_mean         0.072
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2484
_refine_ls_wR_factor_ref         0.2636
_reflns_number_gt                8271
_reflns_number_total             12442
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034494nsi20030510_021329.cif
_cod_data_source_block           struc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        17441.3(17)
_cod_original_formula_sum        'C88.50 H95 Fe4 N2 O S8'
_cod_database_code               4312328