Electronic Effects of Electron-Donating and -Withdrawing Groups in Model Complexes for Iron-Tyrosine-Containing Metalloenzymes
Lanznaster, Mauricio; Neves, Ademir; Bortoluzzi, Adailton J.; Assumpção, Aline M. C.; Vencato, Ivo; Machado, Sergio P.; Drechsel, Sueli M.; Inorganic Chemistry 45 (2006) 1005–1011; doi:10.1021/ic050869o

data_4331536
_publ_section_title
;
 Electronic Effects of Electron-Donating and -Withdrawing Groups in Model
 Complexes for Iron-Tyrosine-Containing Metalloenzymes
;
_journal_issue                   3
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1005
_journal_page_last               1011
_journal_paper_doi               10.1021/ic050869o
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C28 H28 Cl Fe N6 O11'
_chemical_formula_weight         715.86
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.20(3)
_cell_angle_beta                 82.11(3)
_cell_angle_gamma                70.42(3)
_cell_formula_units_Z            2
_cell_length_a                   9.842(2)
_cell_length_b                   11.488(2)
_cell_length_c                   14.481(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.36
_cell_measurement_theta_min      8.25
_cell_volume                     1467.7(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_method       \w--2\q
_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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.1155
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5476
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0472P)^2^+0.7224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                3014
_reflns_number_total             5149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050869osup1.cif
_cod_data_source_block           '[Fe(bbpen-NO2)]'
_cod_original_cell_volume        1467.7(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4331536