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_7030169
_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         'C98 H76 B2 Fe2 N12 O4, 2(C4 H10 O)'
_chemical_formula_sum            'C106 H96 B2 Fe2 N12 O6'
_chemical_formula_weight         1767.27
_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                95.633(9)
_cell_angle_beta                 105.298(10)
_cell_angle_gamma                99.002(9)
_cell_formula_units_Z            1
_cell_length_a                   9.6359(10)
_cell_length_b                   13.4413(14)
_cell_length_c                   18.205(2)
_cell_measurement_reflns_used    2323
_cell_measurement_temperature    101(1)
_cell_measurement_theta_max      73.9052
_cell_measurement_theta_min      3.3625
_cell_volume                     2222.1(4)
_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
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_diffrn_ambient_temperature      101(1)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details
;
1 omega -67.00 38.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- -40.6487 77.0000 -150.0000 105

2 omega -34.00 -7.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- -40.6487 37.0000 -180.0000 27

3 omega -69.00 31.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- -40.6487 57.0000 0.0000 100

4 omega -73.00 38.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- -40.6487 77.0000 90.0000 111

5 omega 40.00 65.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 40.6487 -125.0000 -90.0000 25

6 omega 33.00 99.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -45.0000 90.0000 66

7 omega 44.00 106.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -94.0000 -90.0000 62

8 omega 29.00 68.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -30.0000 150.0000 39

9 omega 23.00 62.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -94.0000 -30.0000 39

10 omega 62.00 106.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -94.0000 -180.0000 44

11 omega 67.00 102.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -94.0000 -30.0000 35

12 omega 43.00 97.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -45.0000 -60.0000 54

13 omega 76.00 177.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 77.0000 30.0000 101

14 omega 69.00 117.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -125.0000 90.0000 48

15 omega 44.00 69.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -45.0000 -180.0000 25

16 omega 119.00 177.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 61.0000 -120.0000 58

17 omega 89.00 172.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 30.0000 0.0000 83

18 omega 86.00 163.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 45.0000 -60.0000 77

19 omega 24.00 108.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -94.0000 90.0000 84
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0612219000
_diffrn_orient_matrix_UB_12      -0.1140934000
_diffrn_orient_matrix_UB_13      -0.0291451000
_diffrn_orient_matrix_UB_21      -0.0332173000
_diffrn_orient_matrix_UB_22      0.0219187000
_diffrn_orient_matrix_UB_23      -0.0837385000
_diffrn_orient_matrix_UB_31      0.1537860000
_diffrn_orient_matrix_UB_32      -0.0162200000
_diffrn_orient_matrix_UB_33      -0.0020343000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.1096
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15573
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         74.07
_diffrn_reflns_theta_min         3.37
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.131
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.618
_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    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             926
_exptl_crystal_size_max          0.3275
_exptl_crystal_size_mid          0.0381
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         8687
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0978P)^2^+0.0244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.2227
_reflns_number_gt                5402
_reflns_number_total             8687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31504a.txt
_cod_data_source_block           Complex2E
_cod_database_code               7030169
_chemical_oxdiff_formula         'Fe2 C8 O4 H8 (B C9 H4 N6 Ph6)2'
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97