Understanding the Mechanism of H±Induced Demetalation as a Design Strategy for Robust Iron(III) Peroxide-Activating Catalysts
Anindya Ghosh; Alexander D. Ryabov; Sherry M. Mayer; David C. Horner; Duane E. Prasuhn; Sayam Sen Gupta; Leonard Vuocolo; Caleb Culver; Michael P. Hendrich; Cliffton E. F. Rickard; Richard E. Norman; Colin P. Horwitz; Terrence J. Collins; Journal of the American Chemical Society 125 (2003) 12378–12379; doi:10.1021/ja0367344

data_4114253
_publ_section_title
;
 Understanding the Mechanism of H+-Induced Demetalation as a Design
 Strategy for Robust Iron(III) Peroxide-Activating Catalysts
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12378
_journal_page_last               12379
_journal_paper_doi               10.1021/ja0367344
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C35 H62 Cl3 Fe N6 O5'
_chemical_formula_weight         809.12
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 95
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.793(7)
_cell_length_b                   16.613(6)
_cell_length_c                   25.393(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      20.6
_cell_measurement_theta_min      17.2
_cell_volume                     4115(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_computing_structure_solution
;
SIR97 (Altomare, et. al. 1997)
;
_diffrn_ambient_temperature      294.2
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.03774
_diffrn_orient_matrix_UB_12      0.04344
_diffrn_orient_matrix_UB_13      0.02173
_diffrn_orient_matrix_UB_21      -0.03212
_diffrn_orient_matrix_UB_22      0.02995
_diffrn_orient_matrix_UB_23      -0.03302
_diffrn_orient_matrix_UB_31      -0.08980
_diffrn_orient_matrix_UB_32      -0.02897
_diffrn_orient_matrix_UB_33      -0.00156
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.25980
_diffrn_reflns_av_sigmaI/netI    0.130
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            15236
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        5.60
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            orange/red
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       'regular prism'
_exptl_crystal_F_000             1724.00
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.62
_refine_diff_density_min         -2.24
_refine_ls_extinction_coef       0.00000042(6)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   4.238
_refine_ls_goodness_of_fit_ref   2.420
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     452
_refine_ls_number_reflns         5604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2128
_refine_ls_R_factor_gt           0.0890
_refine_ls_shift/su_max          0.0300
_refine_ls_shift/su_mean         0.0012
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00090|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.3310
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                5604
_reflns_number_total             14548
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ja0367344si20030807_062936.cif
_cod_data_source_block           '_Lenny's_First_Crystal____'
_cod_original_cell_volume        4112.7(25)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C35 H62 Cl3 Fe N6 O5 '
_cod_database_code               4114253