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_4330495
_publ_contact_author_name
;
;
_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         'C25 H28 B F3 Fe N7 O3, Cl0.69, C2 H3 N'
_chemical_formula_sum            'C27 H31 B Cl0.69 F3 Fe N8 O3'
_chemical_formula_weight         663.78
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_audit_creation_date             2011-12-30
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  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
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_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.93066(19)
_cell_length_b                   19.6395(3)
_cell_length_c                   20.7317(5)
_cell_measurement_reflns_used    11394
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      73.7234
_cell_measurement_theta_min      4.2624
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
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_computing_molecular_graphics
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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
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olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
  1 omega -107.00  -38.00   1.0000    6.5200
omega____ theta____ kappa____ phi______ frames
    -      -40.6746  -57.0000    0.0000 69

  2 omega  -45.00   34.00   1.0000    6.5200
omega____ theta____ kappa____ phi______ frames
    -      -40.6746   37.0000  -30.0000 79

  3 omega -112.00  -53.00   1.0000    6.5200
omega____ theta____ kappa____ phi______ frames
    -      -40.6746 -158.0000   -4.0000 59

  4 omega   53.00   88.00   1.0000    6.5200
omega____ theta____ kappa____ phi______ frames
    -       40.6746 -125.0000   60.0000 35

  5 omega   53.00   79.00   1.0000   26.1000
omega____ theta____ kappa____ phi______ frames
    -      107.0119  -94.0000  120.0000 26

  6 omega   94.00  166.00   1.0000   26.1000
omega____ theta____ kappa____ phi______ frames
    -      107.0119  125.0000 -150.0000 72

  7 omega   26.00  108.00   1.0000   26.1000
omega____ theta____ kappa____ phi______ frames
    -      107.0119  -94.0000  -60.0000 82

  8 omega   34.00   79.00   1.0000   26.1000
omega____ theta____ kappa____ phi______ frames
    -      107.0119  -30.0000  -90.0000 45

  9 omega   80.00  178.00   1.0000   26.1000
omega____ theta____ kappa____ phi______ frames
    -      107.0119   45.0000   30.0000 98

 10 omega   50.00  105.00   1.0000   26.1000
omega____ theta____ kappa____ phi______ frames
    -      107.0119  -94.0000    0.0000 55

 11 omega   43.00   89.00   1.0000   26.1000
omega____ theta____ kappa____ phi______ frames
    -      107.0119  -30.0000   90.0000 46

 12 omega   31.00   71.00   1.0000   26.1000
omega____ theta____ kappa____ phi______ frames
    -      107.0119  -30.0000  150.0000 40

 13 omega -115.00  -11.00   1.0000    6.5200
omega____ theta____ kappa____ phi______ frames
    -      -40.6746  -57.0000 -150.0000 104

 14 omega -115.00  -11.00   1.0000    6.5200
omega____ theta____ kappa____ phi______ frames
    -      -40.6746  -57.0000   90.0000 104

 15 omega    1.00   83.00   1.0000    6.5200
omega____ theta____ kappa____ phi______ frames
    -       40.6746  -99.0000 -150.0000 82

 16 omega   79.00  178.00   1.0000   26.1000
omega____ theta____ kappa____ phi______ frames
    -      107.0119   45.0000   90.0000 99

 17 omega   79.00  178.00   1.0000   26.1000
omega____ theta____ kappa____ phi______ frames
    -      107.0119   45.0000  -90.0000 99

 18 omega   23.00  109.00   1.0000   26.1000
omega____ theta____ kappa____ phi______ frames
    -      107.0119  -94.0000 -150.0000 86

 19 omega   73.00   98.00   1.0000   26.1000
omega____ theta____ kappa____ phi______ frames
    -      107.0119   77.0000  120.0000 25

 20 omega   79.00  178.00   1.0000   26.1000
omega____ theta____ kappa____ phi______ frames
    -      107.0119   45.0000  -30.0000 99

 21 omega   79.00  178.00   1.0000   26.1000
omega____ theta____ kappa____ phi______ frames
    -      107.0119   45.0000 -180.0000 99
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0408882000
_diffrn_orient_matrix_UB_12      0.0762220000
_diffrn_orient_matrix_UB_13      -0.0076537000
_diffrn_orient_matrix_UB_21      0.1889804000
_diffrn_orient_matrix_UB_22      -0.0154401000
_diffrn_orient_matrix_UB_23      0.0107340000
_diffrn_orient_matrix_UB_31      0.0197654000
_diffrn_orient_matrix_UB_32      -0.0101630000
_diffrn_orient_matrix_UB_33      -0.0731274000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28399
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.89
_diffrn_reflns_theta_min         4.27
_diffrn_source                   'SuperNova (Cu) x-ray Source'
_exptl_absorpt_coefficient_mu    4.782
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.414
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       plate
_exptl_crystal_F_000             1371
_exptl_crystal_size_max          0.3187
_exptl_crystal_size_mid          0.1704
_exptl_crystal_size_min          0.0496
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6454
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+5.3052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1303
_reflns_number_gt                5745
_reflns_number_total             6454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3012712_si_002_4.cif
_cod_data_source_block           1acacPhF3(NO)
_cod_original_cell_volume        3228.42(12)
_cod_database_code               4330495
_chemical_oxdiff_formula         'Fe C25 H28 N7 O3 B F3'
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97