Oxygen Binding to Sulfur in Nitrosylated Iron-Thiolate Complexes: Relevance to the Fe-Containing Nitrile Hydratases
Chien-Ming Lee; Chung-Hung Hsieh; Amitava Dutta; Gene-Hsiang Lee; Wen-Feng Liaw; Journal of the American Chemical Society 125 (2003) 11492–11493; doi:10.1021/ja035292t

data_4114178
_publ_section_title
;
 Oxygen Binding to Sulfur in Nitrosylated Iron-Thiolate Complexes:
 Relevance to the Fe-Containing Nitrile Hydratases
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11492
_journal_page_last               11493
_journal_paper_doi               10.1021/ja035292t
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C52 H46 Fe N2 O4 P2 S4'
_chemical_formula_weight         1008.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.6595(3)
_cell_angle_beta                 76.9557(3)
_cell_angle_gamma                82.2321(3)
_cell_formula_units_Z            2
_cell_length_a                   10.7699(1)
_cell_length_b                   14.0136(1)
_cell_length_c                   16.5901(1)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.27
_cell_volume                     2399.79(3)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47870
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       plate
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.770
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       0.0108(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         10998
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0933P)^2^+2.3940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1659
_reflns_number_gt                8369
_reflns_number_total             10998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja035292tsi20030324_031924.cif
_cod_data_source_block           ic9398
_cod_database_code               4114178