Addition of Dioxygen to an N4S(thiolate) Iron(II) Cysteine Dioxygenase Model Gives a Structurally Characterized Sulfinato-Iron(II) Complex
Alison C. McQuilken; Yunbo Jiang; Maxime A. Siegler; David P. Goldberg; Journal of the American Chemical Society 134 (2012) 8758–8761; doi:10.1021/ja302112y

data_4117986
_publ_contact_author_address
;Department of Chemistry
Johns Hopkins University
Baltimore, Maryland, 21218
United States
;
_publ_contact_author_email       dpg@jhu.edu
_publ_contact_author_name        'David P. Goldberg'
_publ_contact_author_phone       410.516.6658
_publ_section_title
;
 Addition of Dioxygen to an N4S(thiolate) Iron(II) Cysteine Dioxygenase
 Model Gives a Structurally Characterized Sulfinato-Iron(II) Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8758
_journal_page_last               8761
_journal_paper_doi               10.1021/ja302112y
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C25 H21 Fe N5 O2 S2'
_chemical_formula_sum            'C25 H21 Fe N5 O2 S2'
_chemical_formula_weight         543.44
_chemical_name_systematic
; 
 ? 
;
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_cell_angle_alpha                90.00
_cell_angle_beta                 95.970(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3797(3)
_cell_length_b                   18.0863(5)
_cell_length_c                   15.6327(4)
_cell_measurement_reflns_used    4972
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.13
_cell_measurement_theta_min      1.72
_cell_volume                     2637.61(13)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 15.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Goniometer KM4/Xcalibur, detector: Sapphire3'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
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_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
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_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   analytical
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       'irregular lath'
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.15
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_platon_squeeze_details
;
;
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0754P)^2^+0.3562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                3549
_reflns_number_total             4646
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja302112y_si_002.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4117986