Solution and Structural Characterization of Iron(II) Complexes with Ortho-Halogenated Phenolates: Insights Into Potential Substrate Binding Modes in Hydroquinone Dioxygenases
Sara S. Rocks; William W. Brennessel; Timothy E. Machonkin; Patrick L. Holland; Inorganic Chemistry 49 (2010) 10914–10929; doi:10.1021/ic101377u

data_4317148
_publ_section_title
;
 Solution and Structural Characterization of Iron(II) Complexes with
 Ortho-Halogenated Phenolates: Insights Into Potential Substrate Binding
 Modes in Hydroquinone Dioxygenases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10914
_journal_page_last               10929
_journal_paper_doi               10.1021/ic101377u
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C36 H36 Cl2 Fe N3 O, C F3 O3 S'
_chemical_formula_sum            'C37 H36 Cl2 F3 Fe N3 O4 S'
_chemical_formula_weight         802.50
_chemical_name_common            holssr13
_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                 101.686(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.686(4)
_cell_length_b                   16.131(4)
_cell_length_c                   15.192(4)
_cell_measurement_reflns_used    4087
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      27.37
_cell_measurement_theta_min      2.17
_cell_volume                     3524.4(16)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, \w scans per \f'
_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  0.2090
_diffrn_reflns_av_sigmaI/netI    0.1376
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36342
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  0.9725
_exptl_absorpt_correction_T_min  0.8389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.0514
_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^)+(0.0554P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                3155
_reflns_number_total             6232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101377u_si_002_1.cif
_cod_data_source_block           2A
_cod_original_cell_volume        3524.5(16)
_cod_database_code               4317148