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_4330492
_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_absolute_configuration unk
_chemical_formula_moiety         'C22 H32 B Fe N7 O4, C2 H3 N'
_chemical_formula_sum            'C24 H35 B Fe N8 O4'
_chemical_formula_weight         566.26
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-08-18
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.62432(13)
_cell_length_b                   16.70885(18)
_cell_length_c                   13.70225(15)
_cell_measurement_reflns_used    59038
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.4215
_cell_measurement_theta_min      3.3766
_cell_volume                     2890.32(5)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_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 0.993
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
1 omega    7.00   51.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
-       11.5134   37.0000   30.0000 44

2 omega  -15.00   74.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
-       11.5134   77.0000 -120.0000 89

3 omega  -20.00   53.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
-       11.5134  -99.0000   96.0000 73

4 omega    3.00   70.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
-       11.5134 -127.0000  -98.0000 67

5 omega  -20.00   53.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
-       11.5134  -99.0000  -22.0000 73

6 omega  -15.00   88.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
-       11.5134   37.0000  -60.0000 103

7 omega  -22.00   90.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
-       11.5134   77.0000   90.0000 112

8 omega  -28.00   64.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
-      -11.6697   37.0000 -150.0000 92

9 omega    3.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
-       11.5134 -127.0000 -157.0000 66

10 omega    3.00   70.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
-       11.5134 -127.0000   22.0000 67

11 omega  -20.00   53.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
-       11.5134  -99.0000  157.0000 73

12 omega  -15.00   88.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
-       11.5134   37.0000  150.0000 103

13 omega  -28.00   64.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
-      -11.6697   37.0000  120.0000 92

14 omega  -28.00   64.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
-      -11.6697   37.0000    0.0000 92
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0457648
_diffrn_orient_matrix_UB_12      0.0132691
_diffrn_orient_matrix_UB_13      -0.0253068
_diffrn_orient_matrix_UB_21      -0.0269016
_diffrn_orient_matrix_UB_22      -0.0048092
_diffrn_orient_matrix_UB_23      -0.0450531
_diffrn_orient_matrix_UB_31      -0.018437
_diffrn_orient_matrix_UB_32      0.0400344
_diffrn_orient_matrix_UB_33      0.0029181
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            89285
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.49
_diffrn_reflns_theta_min         3.38
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.89316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
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    1.301
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         7745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+0.1650P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0615
_reflns_number_gt                7274
_reflns_number_total             7745
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3012712_si_002_1.cif
_cod_data_source_block           1acacOMe
_cod_database_code               4330492