Fe(II) Complexes That Mimic the Active Site Structure of Acetylacetone Dioxygenase: O2 and NO Reactivity
Heaweon Park; Michael M. Bittner; Jacob S. Baus; Sergey V. Lindeman; Adam T. Fiedler; Inorganic Chemistry 51 (2012) 10279–10289; doi:10.1021/ic3012712

data_4330493
_publ_section_title
;
 Fe(II) Complexes That Mimic the Active Site Structure of Acetylacetone
 Dioxygenase: O2 and NO Reactivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10279
_journal_page_last               10289
_journal_paper_doi               10.1021/ic3012712
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C50 H41 B Fe N6 O4, 1.5(C H2 Cl2)'
_chemical_formula_sum            'C51.5 H44 B Cl3 Fe N6 O4'
_chemical_formula_weight         983.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2011-08-18
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  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
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_cell_angle_alpha                95.921(3)
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_cell_formula_units_Z            2
_cell_length_a                   12.2090(3)
_cell_length_b                   13.0283(4)
_cell_length_c                   17.0877(5)
_cell_measurement_reflns_used    24918
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.0278
_cell_measurement_theta_min      3.4240
_cell_volume                     2287.49(15)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_details
;
  1 omega  -28.00   50.00   1.0000   26.3600
omega____ theta____ kappa____ phi______ frames
    -       15.4799  -92.0000   -8.0000 78

  2 omega  -61.00   38.00   1.0000   26.3600
omega____ theta____ kappa____ phi______ frames
    -       15.4799  -37.0000 -150.0000 99

  3 omega  -18.00   94.00   1.0000   26.3600
omega____ theta____ kappa____ phi______ frames
    -       15.4799   77.0000  120.0000 112

  4 omega  -27.00   -1.00   1.0000   26.3600
omega____ theta____ kappa____ phi______ frames
    -      -15.6362  -92.0000 -104.0000 26

  5 omega  -53.00  -23.00   1.0000   26.3600
omega____ theta____ kappa____ phi______ frames
    -      -15.6362   92.0000 -171.0000 30

  6 omega  -28.00   55.00   1.0000   26.3600
omega____ theta____ kappa____ phi______ frames
    -       15.4799  -92.0000  171.0000 83

  7 omega  -28.00   55.00   1.0000   26.3600
omega____ theta____ kappa____ phi______ frames
    -       15.4799  -92.0000   75.0000 83

  8 omega  -11.00   92.00   1.0000   26.3600
omega____ theta____ kappa____ phi______ frames
    -       15.4799   37.0000   30.0000 103

  9 omega  -18.00   94.00   1.0000   26.3600
omega____ theta____ kappa____ phi______ frames
    -       15.4799   77.0000  -90.0000 112

 10 omega  -11.00   25.00   1.0000   26.3600
omega____ theta____ kappa____ phi______ frames
    -       15.4799   37.0000  120.0000 36
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0007676000
_diffrn_orient_matrix_UB_12      0.0457688000
_diffrn_orient_matrix_UB_13      0.0268838000
_diffrn_orient_matrix_UB_21      -0.0083431000
_diffrn_orient_matrix_UB_22      -0.0340370000
_diffrn_orient_matrix_UB_23      0.0301854000
_diffrn_orient_matrix_UB_31      0.0681496000
_diffrn_orient_matrix_UB_32      0.0267069000
_diffrn_orient_matrix_UB_33      0.0171495000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49672
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         31.0278
_diffrn_reflns_theta_min         3.4240
_diffrn_source                   'SuperNova (Mo) x-ray Source'
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       plate
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         13415
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+1.4696P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                11414
_reflns_number_total             13415
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3012712_si_002_2.cif
_cod_data_source_block           2acacOMe
_cod_original_cell_volume        2287.47(12)
_cod_original_formula_sum        'C51.50 H44 B Cl3 Fe N6 O4'
_cod_database_code               4330493
_chemical_oxdiff_formula         'Fe C52 H55 N6 O4 B Cl2'
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22