A Pro-Chelator Triggered by Hydrogen Peroxide Inhibits Iron-Promoted Hydroxyl Radical Formation
Louise K. Charkoudian; David M. Pham; Katherine J. Franz; Journal of the American Chemical Society 128 (2006) 12424–12425; doi:10.1021/ja064806w

data_4110921
_publ_contact_author_address
'Department of Chemistry, Duke University, PO Box 90346, Durham, NC 27708'
_publ_contact_author_email       katherine.franz@duke.edu
_publ_contact_author_name        'Katherine J. Franz'
_publ_section_title
;
 A Pro-Chelator Triggered by Hydrogen Peroxide Inhibits Iron-Promoted
 Hydroxyl Radical Formation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12424
_journal_page_last               12425
_journal_paper_doi               10.1021/ja064806w
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C19 H22 B N3 O3'
_chemical_formula_sum            'C19 H22 B N3 O3'
_chemical_formula_weight         351.21
_chemical_name_common            BSIH
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 97.444(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0355(5)
_cell_length_b                   18.2487(8)
_cell_length_c                   8.5936(4)
_cell_measurement_reflns_used    1690
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.26
_cell_measurement_theta_min      2.64
_cell_volume                     1871.52(14)
_computing_cell_refinement       SAINT
_computing_data_collection       'Apex II 2.0 Rev.2 (Bruker, 2005)'
_computing_data_reduction        'SAINT 7.12A (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker KAPPA Apex II'
_diffrn_measurement_method       \w
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3457
_diffrn_reflns_theta_full        25.43
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_min         2.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.9992
_exptl_absorpt_correction_T_min  0.9958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2004)'
_exptl_crystal_colour            translucent
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_description       plate
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.032
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0521
_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^)+(0.0688P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1424
_reflns_number_gt                1754
_reflns_number_total             3457
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja064806wsi20060706_121125.cif
_cod_data_source_block           dp228
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4110921