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_7030168
_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         'C68 H55 B Fe N8 O2'
_chemical_formula_sum            'C68 H55 B Fe N8 O2'
_chemical_formula_weight         1082.86
_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             2012-06-21
_audit_creation_method
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.746(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8034(7)
_cell_length_b                   22.3235(10)
_cell_length_c                   13.6123(6)
_cell_measurement_reflns_used    20222
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.5917
_cell_measurement_theta_min      3.4205
_cell_volume                     5331.9(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_details
;
1 omega 36.00 99.00 0.5000 30.0000
omega____ theta____ kappa____ phi______ frames
- 11.6697 178.0000 120.0000 126

2 omega -2.00 36.00 0.5000 30.0000
omega____ theta____ kappa____ phi______ frames
- 11.6697 37.0000 30.0000 76

3 omega -18.00 84.00 0.5000 30.0000
omega____ theta____ kappa____ phi______ frames
- 11.6697 57.0000 -120.0000 204

4 omega -62.00 41.00 0.5000 30.0000
omega____ theta____ kappa____ phi______ frames
- 11.6697 -57.0000 -90.0000 206

5 omega -18.00 37.00 0.5000 30.0000
omega____ theta____ kappa____ phi______ frames
- 11.6697 57.0000 60.0000 110

6 omega -20.00 54.00 0.5000 30.0000
omega____ theta____ kappa____ phi______ frames
- 11.6697 -99.0000 -150.0000 148
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0349414000
_diffrn_orient_matrix_UB_12      -0.0149597000
_diffrn_orient_matrix_UB_13      -0.0168936000
_diffrn_orient_matrix_UB_21      0.0202852000
_diffrn_orient_matrix_UB_22      -0.0261687000
_diffrn_orient_matrix_UB_23      -0.0092267000
_diffrn_orient_matrix_UB_31      -0.0008314000
_diffrn_orient_matrix_UB_32      -0.0100412000
_diffrn_orient_matrix_UB_33      0.0492653000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            62124
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.66
_diffrn_reflns_theta_min         3.43
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.340
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.887
_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            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.5848
_exptl_crystal_size_mid          0.2597
_exptl_crystal_size_min          0.0546
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         13600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0331P)^2^+5.1360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                11161
_reflns_number_total             13600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31504a.txt
_cod_data_source_block           Complex1F
_cod_database_code               7030168
_chemical_oxdiff_formula         'Fe C68 H55 N8 O2 B'
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32