Nonheme iron-thiolate complexes as structural models of sulfoxide synthase active sites.
Ekanayake, Danushka M.; Fischer, Anne A.; Elwood, Maya E.; Guzek, Alexandra M.; Lindeman, Sergey V.; Popescu, Codrina V.; Fiedler, Adam T.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 17745–17757; doi:10.1039/d0dt03403g

data_7705784
_publ_section_title
;
 Nonheme iron-thiolate complexes as structural models of sulfoxide
 synthase active sites.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17745
_journal_page_last               17757
_journal_paper_doi               10.1039/d0dt03403g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C25 H28 Fe N5 S, C F3 O3 S'
_chemical_formula_sum            'C26 H28 F3 Fe N5 O3 S2'
_chemical_formula_weight         635.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-03-28
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-09-30 deposited with the CCDC.	2020-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                75.960(4)
_cell_angle_beta                 80.757(4)
_cell_angle_gamma                78.901(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0531(4)
_cell_length_b                   12.0362(5)
_cell_length_c                   13.5471(6)
_cell_measurement_reflns_used    9137
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      70.3120
_cell_measurement_theta_min      4.4920
_cell_volume                     1395.18(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -117.00 -18.00   1.00    3.00    --  -42.21 -37.00  30.00   99
  2  \w    -67.00  32.00   1.00    3.00    --  -42.21  37.00   0.00   99
  3  \w    -67.00  32.00   1.00    3.00    --  -42.21  37.00-150.00   99
  4  \w      4.00  85.00   1.00    3.00    --   42.21-102.00 -90.00   81
  5  \w    101.00 178.00   1.00   12.00    --  100.00 102.00  12.00   77
  6  \w     28.00 129.00   1.00   12.00    --  100.00 -61.00 -90.00  101
  7  \w     17.00 109.00   1.00   12.00    --  100.00 -94.00-120.00   92
  8  \w     27.00 121.00   1.00   12.00    --  100.00-125.00  30.00   94
  9  \w     94.00 173.00   1.00   12.00    --  100.00 125.00 -30.00   79
 10  \w     17.00 109.00   1.00   12.00    --  100.00 -94.00 150.00   92
 11  \w     28.00 129.00   1.00   12.00    --  100.00 -61.00  90.00  101
 12  \w     94.00 173.00   1.00   12.00    --  100.00 125.00-150.00   79
 13  \w     94.00 173.00   1.00   12.00    --  100.00 125.00 -60.00   79
 14  \w     24.00 128.00   1.00   12.00    --  100.00 -30.00 -30.00  104
 15  \w     47.00 178.00   1.00   12.00    --  100.00  15.00 -30.00  131
 16  \w     17.00 109.00   1.00   12.00    --  100.00 -94.00  60.00   92
 17  \w   -118.00 -10.00   1.00    3.00    --  -42.21 -77.00 -30.00  108
 18  \w   -115.00 -14.00   1.00    3.00    --  -42.21 -57.00-150.00  101
 19  \w   -118.00 -10.00   1.00    3.00    --  -42.21 -77.00  60.00  108
 20  \w   -118.00 -10.00   1.00    3.00    --  -42.21 -77.00 150.00  108
 21  \w      1.00  83.00   1.00    3.00    --   42.21 -99.00  60.00   82
 22  \w     72.00 176.00   1.00   12.00    --  100.00  30.00-150.00  104
 23  \w     67.00 176.00   1.00   12.00    --  100.00  77.00-150.00  109
 24  \w     72.00 176.00   1.00   12.00    --  100.00  30.00 120.00  104
 25  \w     71.00 172.00   1.00   12.00    --  100.00  61.00  60.00  101
 26  \w     71.00 172.00   1.00   12.00    --  100.00  61.00 -30.00  101
 27  \w     67.00 176.00   1.00   12.00    --  100.00  77.00 120.00  109
 28  \w     67.00 150.00   1.00   12.00    --  100.00  77.00 -90.00   83
 29  \w     71.00 172.00   1.00   12.00    --  100.00  61.00  30.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0278365000
_diffrn_orient_matrix_UB_12      -0.0509866000
_diffrn_orient_matrix_UB_13      -0.0880258000
_diffrn_orient_matrix_UB_21      0.0138259000
_diffrn_orient_matrix_UB_22      -0.1218903000
_diffrn_orient_matrix_UB_23      0.0708134000
_diffrn_orient_matrix_UB_31      -0.1718813000
_diffrn_orient_matrix_UB_32      0.0202322000
_diffrn_orient_matrix_UB_33      0.0343112000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25108
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.704
_diffrn_reflns_theta_min         3.835
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.245
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.169
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       needle
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.638
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.083
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         5286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0748P)^2^+0.4212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1220
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4678
_reflns_number_total             5286
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03403g2.cif
_cod_data_source_block           complex1OTf
_cod_depositor_comments
'Adding full bibliography for 7705784--7705787.cif.'
_cod_original_cell_volume        1395.18(10)
_cod_database_code               7705784
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C26 H28 F3 Fe N5 O3 S2'
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4A), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C19(H19), C21(H21)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_olex2_date_sample_submission    2018-03-27
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.788
_oxdiff_exptl_absorpt_empirical_full_min 0.701