Controlling carbon monoxide binding at di-iron units related to the iron-only hydrogenase sub-site.
Xu, Fenfen; Tard, Cédric; Wang, Xiufeng; Ibrahim, Saad K; Hughes, David L; Zhong, Wei; Zeng, Xirui; Luo, Qiuyan; Liu, Xiaoming; Pickett, Christopher J; Chemical communications (Cambridge, England)  (2008) 606–608; doi:10.1039/b712805c

data_7102859
_publ_section_title
;
 Controlling carbon monoxide binding at di-iron units related to the
 iron-only hydrogenase sub-site.
;
_journal_issue                   5
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              606
_journal_page_last               608
_journal_paper_doi               10.1039/b712805c
_journal_year                    2008
_chemical_formula_moiety         'C11 H10 Fe2 O7 S2'
_chemical_formula_sum            'C11 H10 Fe2 O7 S2'
_chemical_formula_weight         430.01
_chemical_name_common            'Compound B, X=CH2OH'
_chemical_name_systematic
;
?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      88
_symmetry_space_group_name_Hall  'I 4bw -1bw'
_symmetry_space_group_name_H-M   'I 41/a :1'
_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            16
_cell_length_a                   26.6984(14)
_cell_length_b                   26.6984(14)
_cell_length_c                   8.9118(4)
_cell_measurement_reflns_used    138472
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.986
_cell_measurement_theta_min      3.395
_cell_volume                     6352.4(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.185923E-1
_diffrn_orient_matrix_UB_12      -0.22189E-2
_diffrn_orient_matrix_UB_13      0.971835E-1
_diffrn_orient_matrix_UB_21      -0.323001E-1
_diffrn_orient_matrix_UB_22      -0.30305E-2
_diffrn_orient_matrix_UB_23      -0.560814E-1
_diffrn_orient_matrix_UB_31      0.37336E-2
_diffrn_orient_matrix_UB_32      -0.372666E-1
_diffrn_orient_matrix_UB_33      -0.12259E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1901
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            31557
_diffrn_reflns_theta_full        22.92
_diffrn_reflns_theta_max         22.92
_diffrn_reflns_theta_min         3.41
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    2.117
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'r.h. blessing, acta cryst. (1995), a51, 33-38'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0003P)^2^+112.8422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1596
_reflns_number_gt                1745
_reflns_number_total             2194
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b712805c.txt
_cod_data_source_block           apr1505a
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_database_code               7102859