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_7030165
_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         'C53 H41 B Fe N6 O3, 1.77(C H2 Cl2)'
_chemical_formula_sum            'C54.77 H44.53 B Cl3.53 Fe N6 O3'
_chemical_formula_weight         1026.60
_chemical_name_systematic
;
?
;
_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             2012-06-05
_audit_creation_method
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2362(4)
_cell_length_b                   17.7643(6)
_cell_length_c                   25.2782(8)
_cell_measurement_reflns_used    7874
_cell_measurement_temperature    100.2
_cell_measurement_theta_max      73.6722
_cell_measurement_theta_min      3.4935
_cell_volume                     5045.6(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_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      100.2
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
1 omega -31.00 -3.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- -40.6487 125.0000 -180.0000 28

2 omega -60.00 27.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- -40.6487 37.0000 0.0000 87

3 omega 60.00 98.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- 40.6487 -125.0000 150.0000 38

4 omega 95.00 161.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 125.0000 -60.0000 66

5 omega 146.00 175.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 125.0000 90.0000 29

6 omega 34.00 59.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -56.0000 122.0000 25

7 omega 94.00 133.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 125.0000 90.0000 39

8 omega 50.00 76.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -45.0000 -90.0000 26

9 omega 33.00 62.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -45.0000 -30.0000 29

10 omega 81.00 164.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 45.0000 -120.0000 83

11 omega -119.00 -79.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- -40.6487 -77.0000 0.0000 40

12 omega -115.00 -10.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- -40.6487 -64.0000 107.0000 105

13 omega -39.00 -7.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- -40.6487 -77.0000 -120.0000 32

14 omega 73.00 131.00 1.0000 90.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 77.0000 30.0000 58
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0206305000
_diffrn_orient_matrix_UB_12      -0.0644620000
_diffrn_orient_matrix_UB_13      -0.0398003000
_diffrn_orient_matrix_UB_21      0.1350085000
_diffrn_orient_matrix_UB_22      -0.0049568000
_diffrn_orient_matrix_UB_23      -0.0097692000
_diffrn_orient_matrix_UB_31      0.0112381000
_diffrn_orient_matrix_UB_32      -0.0578297000
_diffrn_orient_matrix_UB_33      0.0450737000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19096
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.88
_diffrn_reflns_theta_min         3.50
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.518
_exptl_absorpt_correction_T_max  0.716
_exptl_absorpt_correction_T_min  0.405
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
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    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2121
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.2434
_exptl_crystal_size_min          0.1214
_refine_diff_density_max         1.483
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.021(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         8984
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0814
_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^)+(0.1480P)^2^+12.3077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2410
_refine_ls_wR_factor_ref         0.2437
_reflns_number_gt                8545
_reflns_number_total             8984
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31504a.txt
_cod_data_source_block           Complex1B
_cod_database_code               7030165
_chemical_oxdiff_formula         'Fe C55 H45 N6 O3 B Cl4'
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97