Design of More Powerful Iron-TAML Peroxidase Enzyme Mimics
William Chadwick Ellis; Camly T. Tran; Matthew A. Denardo; Andreas Fischer; Alexander D. Ryabov; Terrence J. Collins; Journal of the American Chemical Society 131 (2009) 18052–18053; doi:10.1021/ja9086837

data_4105481
_publ_contact_author_address
;
Institute for Green Science
Department of Chemistry
Carnegie Mellon University
4400 Fifth Avenue,
Pittsburgh
PA 15213
USA
;
_publ_contact_author_email       tc1u@andrew.cmu.edu
_publ_contact_author_name        'Terrence Collins'
_publ_section_title
;
 Design of More Powerful Iron-TAML Peroxidase Enzyme Mimics
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18052
_journal_page_last               18053
_journal_paper_doi               10.1021/ja9086837
_journal_volume                  131
_journal_year                    2009
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C36 H30 N P2, C20 H16 Fe N6 O9, C H4 O'
_chemical_formula_sum            'C57 H50 Fe N7 O10 P2'
_chemical_formula_weight         1110.83
_chemical_name_systematic
;
 ?
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2009-06-25 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.45(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.401(4)
_cell_length_b                   31.951(9)
_cell_length_c                   9.613(2)
_cell_measurement_reflns_used    202
_cell_measurement_temperature    299
_cell_measurement_theta_max      17.7
_cell_measurement_theta_min      4.4
_cell_volume                     5320(2)
_computing_cell_refinement       'Dirax (Duisenberg, 1993)'
_computing_data_collection       'Collect (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      299
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_av_sigmaI/netI    0.045
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            61270
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         4.52
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       block
_exptl_crystal_F_000             2308
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         11942
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+4.6909P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                8921
_reflns_number_total             11942
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja9086837_si_002.cif
_cod_data_source_block           I
_cod_original_cell_volume        5321(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4105481