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_7030170
_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_absolute_configuration ad
_chemical_formula_moiety         'C100 H79 B2 Fe2 N13 O2, 1.67(C2 H4 Cl2)'
_chemical_formula_sum            'C103.35 H85.69 B2 Cl3.35 Fe2 N13 O2'
_chemical_formula_weight         1793.68
_chemical_name_systematic
;
?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 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                90.00
_cell_angle_beta                 96.806(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.4895(3)
_cell_length_b                   10.0544(3)
_cell_length_c                   32.9607(9)
_cell_measurement_reflns_used    7187
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.6156
_cell_measurement_theta_min      3.4111
_cell_volume                     4438.9(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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
;
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      100.00(10)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details
;
1 omega -39.00 -13.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- -40.6487 -57.0000 -180.0000 26

2 omega -93.00 -2.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- -40.6487 125.0000 30.0000 91

3 omega -115.00 -90.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- -40.6487 -137.0000 -8.0000 25

4 omega -117.00 -10.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- -40.6487 -77.0000 -60.0000 107

5 omega -114.00 -88.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- -40.6487 -57.0000 -180.0000 26

6 omega 29.00 65.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -30.0000 90.0000 36

7 omega 112.00 170.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 125.0000 -180.0000 58

8 omega 101.00 171.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 125.0000 30.0000 70

9 omega 78.00 169.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 30.0000 -150.0000 91

10 omega 48.00 120.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -125.0000 -120.0000 72

11 omega 42.00 109.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -94.0000 0.0000 67

12 omega 54.00 90.00 1.0000 60.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -30.0000 30.0000 36

13 omega -117.00 -14.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- -40.6487 -37.0000 30.0000 103

14 omega -115.00 -11.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- -40.6487 -57.0000 150.0000 104

15 omega 1.00 76.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 40.6487 -99.0000 -90.0000 75
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0368637000
_diffrn_orient_matrix_UB_12      0.1406208000
_diffrn_orient_matrix_UB_13      0.0126400000
_diffrn_orient_matrix_UB_21      0.0891732000
_diffrn_orient_matrix_UB_22      -0.0605459000
_diffrn_orient_matrix_UB_23      0.0273469000
_diffrn_orient_matrix_UB_31      0.0625504000
_diffrn_orient_matrix_UB_32      0.0031906000
_diffrn_orient_matrix_UB_33      -0.0362094000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            23318
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.78
_diffrn_reflns_theta_min         3.41
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.018
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1863
_exptl_crystal_size_max          0.3535
_exptl_crystal_size_mid          0.0751
_exptl_crystal_size_min          0.0419
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1132
_refine_ls_number_reflns         12059
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1143P)^2^+1.4461P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.1826
_reflns_number_gt                9630
_reflns_number_total             12059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31504a.txt
_cod_data_source_block           Complex2F
_cod_database_code               7030170
_chemical_oxdiff_formula         'Fe C53 H43 N6 O2 B'
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97