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_7030164
_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         'C59 H45 B Fe N8 O2, C H2 Cl2'
_chemical_formula_sum            'C60 H47 B Cl2 Fe N8 O2'
_chemical_formula_weight         1049.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 93.779(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5859(5)
_cell_length_b                   13.6416(4)
_cell_length_c                   25.2090(8)
_cell_measurement_reflns_used    12152
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      73.7370
_cell_measurement_theta_min      3.4038
_cell_volume                     5005.1(3)
_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      99.9(3)
_diffrn_detector_area_resol_mean 10.3756
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
1 omega -115.00 -61.00 1.0000 12.0000
omega____ theta____ kappa____ phi______ frames
- -40.6487 -148.0000 171.0000 54

2 omega -42.00 20.00 1.0000 12.0000
omega____ theta____ kappa____ phi______ frames
- -40.6487 37.0000 30.0000 62

3 omega -49.00 32.00 1.0000 12.0000
omega____ theta____ kappa____ phi______ frames
- -40.6487 37.0000 150.0000 81

4 omega 48.00 92.00 1.0000 12.0000
omega____ theta____ kappa____ phi______ frames
- 40.6487 -125.0000 30.0000 44

5 omega -135.00 -110.00 1.0000 50.0000
omega____ theta____ kappa____ phi______ frames
- -61.5000 -125.0000 -90.0000 25

6 omega 26.00 85.00 1.0000 50.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -94.0000 90.0000 59

7 omega 95.00 142.00 1.0000 50.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 125.0000 30.0000 47

8 omega 24.00 65.00 1.0000 50.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -94.0000 -30.0000 41

9 omega 48.00 109.00 1.0000 50.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -94.0000 -90.0000 61

10 omega 78.00 178.00 1.0000 50.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 30.0000 -150.0000 100

11 omega 65.00 91.00 1.0000 50.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -30.0000 60.0000 26

12 omega 38.00 105.00 1.0000 50.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -94.0000 0.0000 67

13 omega 53.00 82.00 1.0000 50.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -30.0000 -150.0000 29

14 omega 42.00 83.00 1.0000 50.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -45.0000 60.0000 41

15 omega -119.00 -7.00 1.0000 12.0000
omega____ theta____ kappa____ phi______ frames
- -40.6487 -77.0000 30.0000 112

16 omega -117.00 -14.00 1.0000 12.0000
omega____ theta____ kappa____ phi______ frames
- -40.6487 -37.0000 60.0000 103

17 omega -115.00 -11.00 1.0000 12.0000
omega____ theta____ kappa____ phi______ frames
- -40.6487 -57.0000 -90.0000 104

18 omega -115.00 -11.00 1.0000 12.0000
omega____ theta____ kappa____ phi______ frames
- -40.6487 -57.0000 -180.0000 104

19 omega 79.00 157.00 1.0000 50.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 45.0000 120.0000 78

20 omega 29.00 91.00 1.0000 50.0000
omega____ theta____ kappa____ phi______ frames
- 107.0378 -30.0000 120.0000 62
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0295224000
_diffrn_orient_matrix_UB_12      -0.1082047000
_diffrn_orient_matrix_UB_13      -0.0053121000
_diffrn_orient_matrix_UB_21      -0.1014620000
_diffrn_orient_matrix_UB_22      0.0308655000
_diffrn_orient_matrix_UB_23      0.0009925000
_diffrn_orient_matrix_UB_31      -0.0061389000
_diffrn_orient_matrix_UB_32      0.0099702000
_diffrn_orient_matrix_UB_33      -0.0609929000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            35336
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         73.90
_diffrn_reflns_theta_min         3.51
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.831
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.468
_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    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.2728
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.0724
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         9913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0481P)^2^+1.7199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                8415
_reflns_number_total             9913
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31504a.txt
_cod_data_source_block           Complex1A
_cod_original_cell_volume        5005.0(3)
_cod_database_code               7030164
_chemical_oxdiff_formula         'Fe C59 H45 N7 O2 B C H2 Cl2'
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97