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_4317151
_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         'C40 H45 Cl Fe N3 O2, C F3 O3 S, 2(C4 H8 O)'
_chemical_formula_sum            'C49 H61 Cl F3 Fe N3 O7 S'
_chemical_formula_weight         984.37
_chemical_name_common            holssr14
_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                81.558(1)
_cell_angle_beta                 84.955(1)
_cell_angle_gamma                84.044(1)
_cell_formula_units_Z            2
_cell_length_a                   10.2579(6)
_cell_length_b                   11.6864(7)
_cell_length_c                   20.0868(13)
_cell_measurement_reflns_used    7021
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      37.72
_cell_measurement_theta_min      2.52
_cell_volume                     2362.5(3)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            51242
_diffrn_reflns_theta_full        34.97
_diffrn_reflns_theta_max         34.97
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  0.8840
_exptl_absorpt_correction_T_min  0.8444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         20481
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0687P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                14732
_reflns_number_total             20481
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101377u_si_002_4.cif
_cod_data_source_block           4
_cod_database_code               4317151