Structural, spectroscopic, and electrochemical properties of nonheme Fe(II)-hydroquinonate complexes: synthetic models of hydroquinone dioxygenases.
Baum, Amanda E.; Park, Heaweon; Wang, Denan; Lindeman, Sergey V.; Fiedler, Adam T.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 12244–12253; doi:10.1039/c2dt31504a

data_7030167
_publ_section_title
;
 Structural, spectroscopic, and electrochemical properties of nonheme
 Fe(II)-hydroquinonate complexes: synthetic models of hydroquinone
 dioxygenases.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12244
_journal_page_last               12253
_journal_paper_doi               10.1039/c2dt31504a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C52 H41 B Fe N6 O3, C F3 O3 S, C6 H16 N'
_chemical_formula_sum            'C59 H57 B F3 Fe N7 O6 S'
_chemical_formula_weight         1115.84
_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             2012-06-06
_audit_creation_method
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                85.740(4)
_cell_angle_beta                 86.952(4)
_cell_angle_gamma                81.003(4)
_cell_formula_units_Z            2
_cell_length_a                   9.6832(4)
_cell_length_b                   9.8868(5)
_cell_length_c                   28.3671(15)
_cell_measurement_reflns_used    5257
_cell_measurement_temperature    100.05(10)
_cell_measurement_theta_max      73.6278
_cell_measurement_theta_min      4.5337
_cell_volume                     2672.5(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_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
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.05(10)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
1 omega -13.00 15.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- -40.4246 37.0000 30.0000 28

2 omega -70.00 -7.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- -40.4246 125.0000 -90.0000 63

3 omega -46.00 30.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- -40.4246 37.0000 90.0000 76

4 omega -49.00 35.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- -40.4246 37.0000 -60.0000 84

5 omega -114.00 -21.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- -40.4246 -57.0000 150.0000 93

6 omega 36.00 97.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 40.4246 -125.0000 -180.0000 61

7 omega 98.00 178.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- 107.0119 77.0000 60.0000 80

8 omega 117.00 170.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- 107.0119 45.0000 150.0000 53

9 omega 44.00 105.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- 107.0119 -94.0000 -180.0000 61

10 omega 30.00 82.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- 107.0119 -30.0000 120.0000 52

11 omega 94.00 149.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- 107.0119 125.0000 150.0000 55

12 omega 23.00 107.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- 107.0119 -94.0000 -90.0000 84

13 omega 53.00 105.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- 107.0119 -94.0000 0.0000 52

14 omega 81.00 121.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- 107.0119 -125.0000 150.0000 40

15 omega 76.00 147.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- 107.0119 77.0000 -150.0000 71

16 omega 34.00 137.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- 107.0119 -61.0000 30.0000 103

17 omega 90.00 165.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- 107.0119 45.0000 120.0000 75

18 omega 45.00 90.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- 107.0119 -45.0000 -90.0000 45

19 omega -119.00 -7.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- -40.4246 -77.0000 60.0000 112

20 omega -114.00 -11.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- -40.4246 -57.0000 -60.0000 103

21 omega -49.00 36.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- -40.4246 37.0000 -180.0000 85

22 omega -119.00 -7.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- -40.4246 -77.0000 120.0000 112

23 omega -114.00 -11.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- -40.4246 -57.0000 -150.0000 103

24 omega 73.00 153.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- 107.0119 77.0000 30.0000 80

25 omega 23.00 178.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- 107.0119 8.0000 18.0000 155
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1218974000
_diffrn_orient_matrix_UB_12      0.0823802000
_diffrn_orient_matrix_UB_13      0.0018858000
_diffrn_orient_matrix_UB_21      -0.1033533000
_diffrn_orient_matrix_UB_22      0.1349585000
_diffrn_orient_matrix_UB_23      -0.0053370000
_diffrn_orient_matrix_UB_31      -0.0212539000
_diffrn_orient_matrix_UB_32      -0.0002134000
_diffrn_orient_matrix_UB_33      0.0542123000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15029
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.94
_diffrn_reflns_theta_min         4.54
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.209
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.373
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.5543
_exptl_crystal_size_mid          0.2374
_exptl_crystal_size_min          0.0231
_refine_diff_density_max         0.729
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         15029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0864
_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^)+(0.1262P)^2^+6.9507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2278
_refine_ls_wR_factor_ref         0.2402
_reflns_number_gt                12570
_reflns_number_total             15029
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31504a.txt
_cod_data_source_block           Complex1D
_cod_database_code               7030167
_chemical_oxdiff_formula         'Fe C52 H43 N6 O3 B S O3 C F3 N H Et3'