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_7705785
_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         'C20 H23 Fe N7, 2(C F3 O3 S)'
_chemical_formula_sum            'C22 H23 F6 Fe N7 O6 S2'
_chemical_formula_weight         715.44
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-08-23
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2020-09-30 deposited with the CCDC.	2020-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.9733(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.4246(3)
_cell_length_b                   10.08864(8)
_cell_length_c                   16.8017(3)
_cell_measurement_reflns_used    12003
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.0980
_cell_measurement_theta_min      3.0500
_cell_volume                     2935.24(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
  1 omega  -49.00   35.00   1.0000    3.0150
omega____ theta____ kappa____ phi______ frames
    -      -41.3987   37.0000    0.0000 84

  2 omega -115.00  -12.00   1.0000    3.0150
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -57.0000   30.0000 103

  3 omega  -71.00   33.00   1.0000    3.0150
omega____ theta____ kappa____ phi______ frames
    -      -41.3987   57.0000 -120.0000 104

  4 omega   32.00  108.00   1.0000    3.0150
omega____ theta____ kappa____ phi______ frames
    -       41.3987 -141.0000  131.0000 76

  5 omega   33.00  122.00   1.0000   12.0600
omega____ theta____ kappa____ phi______ frames
    -      108.2878 -125.0000  150.0000 89

  6 omega   30.00   90.00   1.0000   12.0600
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -30.0000  -90.0000 60

  7 omega   34.00   98.00   1.0000   12.0600
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -45.0000 -150.0000 64

  8 omega   94.00  178.00   1.0000   12.0600
omega____ theta____ kappa____ phi______ frames
    -      108.2878  125.0000  -60.0000 84

  9 omega   30.00  142.00   1.0000   12.0600
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -77.0000  -30.0000 112

 10 omega   25.00  170.00   1.0000   12.0600
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -15.0000  150.0000 145

 11 omega -120.00   -8.00   1.0000    3.0150
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -77.0000  -30.0000 112

 12 omega -115.00  -12.00   1.0000    3.0150
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -57.0000 -120.0000 103

 13 omega    2.00   28.00   1.0000    3.0150
omega____ theta____ kappa____ phi______ frames
    -       41.3987   92.0000  153.1251 26

 14 omega   78.00  178.00   1.0000   12.0600
omega____ theta____ kappa____ phi______ frames
    -      108.2878   61.0000    0.0000 100

 15 omega   78.00  178.00   1.0000   12.0600
omega____ theta____ kappa____ phi______ frames
    -      108.2878   30.0000  -60.0000 100

 16 omega   78.00  178.00   1.0000   12.0600
omega____ theta____ kappa____ phi______ frames
    -      108.2878   61.0000   60.0000 100

 17 omega   78.00  129.00   1.0000   12.0600
omega____ theta____ kappa____ phi______ frames
    -      108.2878   61.0000  150.0000 51

 18 omega   24.00  109.00   1.0000   12.0600
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -94.0000 -120.0000 85

 19 omega   78.00  178.00   1.0000   12.0600
omega____ theta____ kappa____ phi______ frames
    -      108.2878   30.0000 -150.0000 100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0837228000
_diffrn_orient_matrix_UB_12      -0.0498016000
_diffrn_orient_matrix_UB_13      0.0231428000
_diffrn_orient_matrix_UB_21      -0.0298963000
_diffrn_orient_matrix_UB_22      -0.1426189000
_diffrn_orient_matrix_UB_23      -0.0223932000
_diffrn_orient_matrix_UB_31      -0.0039313000
_diffrn_orient_matrix_UB_32      0.0221980000
_diffrn_orient_matrix_UB_33      -0.0920930000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29012
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         74.00
_diffrn_reflns_theta_min         5.07
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.263
_exptl_absorpt_correction_T_max  0.582
_exptl_absorpt_correction_T_min  0.311
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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            'brownish red'
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.2831
_exptl_crystal_size_mid          0.1742
_exptl_crystal_size_min          0.1144
_refine_diff_density_max         1.097
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0654
_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^)+(0.0329P)^2^+9.5335P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1423
_reflns_number_gt                5444
_reflns_number_total             5864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt03403g2.cif
_cod_data_source_block           complex3
_cod_depositor_comments
'Adding full bibliography for 7705784--7705787.cif.'
_cod_original_cell_volume        2935.24(7)
_cod_database_code               7705785
_chemical_oxdiff_formula         'C20 H23 F6 Fe N7 O6 S2'
_reflns_odcompleteness_completeness 99.95
_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, All N(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:
 N4(H4), C3(H3), C4(H4A), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
  C15(H15), C16(H16)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C)
;
_olex2_date_sample_submission    2016-08-22
_olex2_submission_special_instructions 'No special instructions were received'