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_4331537
_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            'C30 H32 Cl Fe N4 O6'
_chemical_formula_weight         635.90
_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                 103.28(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.437(3)
_cell_length_b                   11.198(2)
_cell_length_c                   17.003(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.91
_cell_measurement_theta_min      10.61
_cell_volume                     2860.6(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5838
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.382
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5623
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0813
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2497
_refine_ls_wR_factor_ref         0.2730
_reflns_number_gt                4271
_reflns_number_total             5623
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050869osup1.cif
_cod_data_source_block           '[Fe(bbpen-Me)]'
_cod_original_cell_volume        2860.6(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4331537