Thiolate S-Oxygenation Controls Nitric Oxide (NO) Photolability of a Synthetic Iron Nitrile Hydratase (Fe-NHase) Model Derived from Mixed Carboxamide/Thiolate Ligand
Michael J. Rose; Nolan M. Betterley; Pradip K. Mascharak; Journal of the American Chemical Society 131 (2009) 8340–8341; doi:10.1021/ja9004656

data_4104548
_publ_contact_author_address
;
Department of Chemistry and Biochemistry,
University of California, Santa Cruz,
1156 High Street,
Santa Cruz, CA 95064
USA
;
_publ_contact_author_email       pradip@chemsitry.ucsc.edu
_publ_contact_author_fax         '+1 831 459 2935'
_publ_contact_author_name        'Pradip Mascharak'
_publ_contact_author_phone       '+1 831 459 4251'
_publ_section_title
;
 Thiolate S-Oxygenation Controls Nitric Oxide (NO) Photolability of a
 Synthetic Iron Nitrile Hydratase (Fe-NHase) Model Derived from Mixed
 Carboxamide/Thiolate Ligand
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8340
_journal_page_last               8341
_journal_paper_doi               10.1021/ja9004656
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C42 H56.50 Cl2 Fe N5.50 O3.50 S2'
_chemical_formula_sum            'C42 H56.5 Cl2 Fe N5.5 O3.5 S2'
_chemical_formula_weight         885.30
_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   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.3500(10)
_cell_angle_beta                 79.8400(10)
_cell_angle_gamma                79.0150(10)
_cell_formula_units_Z            4
_cell_length_a                   13.4564(14)
_cell_length_b                   18.400(2)
_cell_length_c                   18.930(2)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.28
_cell_measurement_theta_min      2.19
_cell_volume                     4526.8(8)
_computing_cell_refinement       'Bruker SAINT v7.34'
_computing_data_collection       'Bruker APEX-II v2.1'
_computing_data_reduction        'Bruker SAINT v7.34'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       \w/2\q-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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39845
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  0.9223
_exptl_absorpt_correction_T_min  0.8528
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sheldrick, 2007'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       block
_exptl_crystal_F_000             1868
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1018
_refine_ls_number_reflns         18170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0613
_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^)+(0.0949P)^2^+5.2842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1886
_reflns_number_gt                12301
_reflns_number_total             18170
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9004656_si_002_2.cif
_cod_data_source_block           xsc07095
_cod_original_cell_volume        4527.0(8)
_cod_original_formula_sum        'C42 H56.50 Cl2 Fe N5.50 O3.50 S2'
_cod_database_code               4104548