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_7030166
_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         'C53 H41 B Fe N6 O2'
_chemical_formula_sum            'C53 H41 B Fe N6 O2'
_chemical_formula_weight         860.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 90.6340(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.41289(18)
_cell_length_b                   30.8300(5)
_cell_length_c                   13.1758(2)
_cell_measurement_reflns_used    21135
_cell_measurement_temperature    100.5
_cell_measurement_theta_max      29.5838
_cell_measurement_theta_min      3.2819
_cell_volume                     4229.56(12)
_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      100.5
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_details
;
1 omega -32.00 38.00 0.5000 30.0000
omega____ theta____ kappa____ phi______ frames
- 11.6697 -77.0000 -60.0000 140

2 omega -15.00 87.00 0.5000 30.0000
omega____ theta____ kappa____ phi______ frames
- 11.6697 37.0000 120.0000 204

3 omega 4.00 32.00 0.5000 30.0000
omega____ theta____ kappa____ phi______ frames
- -11.8259 -109.0000 168.0000 56

4 omega -22.00 90.00 0.5000 30.0000
omega____ theta____ kappa____ phi______ frames
- 11.6697 77.0000 -120.0000 224

5 omega -11.00 59.00 0.5000 30.0000
omega____ theta____ kappa____ phi______ frames
- 11.6697 -109.0000 94.0000 140

6 omega -15.00 22.00 0.5000 30.0000
omega____ theta____ kappa____ phi______ frames
- 11.6697 37.0000 -150.0000 74

7 omega -28.00 64.00 0.5000 30.0000
omega____ theta____ kappa____ phi______ frames
- -11.8259 37.0000 -180.0000 184
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0376745000
_diffrn_orient_matrix_UB_12      -0.0179010000
_diffrn_orient_matrix_UB_13      0.0163974000
_diffrn_orient_matrix_UB_21      -0.0324260000
_diffrn_orient_matrix_UB_22      -0.0135492000
_diffrn_orient_matrix_UB_23      -0.0354378000
_diffrn_orient_matrix_UB_31      0.0465632000
_diffrn_orient_matrix_UB_32      0.0050444000
_diffrn_orient_matrix_UB_33      -0.0370655000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            58359
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         29.65
_diffrn_reflns_theta_min         3.29
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78114
_exptl_absorpt_correction_type   multi-scan
_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)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         10931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0348P)^2^+3.2735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0953
_reflns_number_gt                9383
_reflns_number_total             10931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31504a.txt
_cod_data_source_block           Complex1C
_cod_original_cell_volume        4229.55(13)
_cod_database_code               7030166
_chemical_oxdiff_formula         'Fe C53 H41 N6 O2 B'
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32