Synthetic Models of the Reduced Active Site of Superoxide Reductase
Jason A. Halfen; Heather L. Moore; Derek C. Fox; Inorganic Chemistry 41 (2002) 3935–3943; doi:10.1021/ic025517l

data_4318272
_publ_section_title
;
 Synthetic Models of the Reduced Active Site of Superoxide Reductase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3935
_journal_page_last               3943
_journal_paper_doi               10.1021/ic025517l
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C24 H35 B F4 Fe N4 S'
_chemical_formula_weight         554.28
_chemical_name_common            '[(L8py2)Fe(SC6H11)]BF4 (7)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 112.18(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.532(3)
_cell_length_b                   12.157(1)
_cell_length_c                   14.028(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.17
_cell_measurement_theta_min      9.43
_cell_volume                     2768.6(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_method       'omega 2-theta 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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2651
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.09
_diffrn_standards_interval_count 2
_diffrn_standards_interval_time  '5400 seconds'
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9160
_exptl_absorpt_correction_type   'psi-scan corrections'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2560
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0588
_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^)+(0.0745P)^2^+3.4287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1672
_reflns_number_gt                1782
_reflns_number_total             2560
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025517l_s1_7.cif
_cod_data_source_block           compd7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        2768.6(8)
_cod_database_code               4318272