A bioinspired oxoiron(IV) motif supported on a N<sub>2</sub>S<sub>2</sub> macrocyclic ligand.
Deutscher, Jennifer; Gerschel, Philipp; Warm, Katrin; Kuhlmann, Uwe; Mebs, Stefan; Haumann, Michael; Dau, Holger; Hildebrandt, Peter; Apfel, Ulf-Peter; Ray, Kallol; Chemical communications (Cambridge, England) 57 (2021) 2947–2950; doi:10.1039/d1cc00250c

data_7127958
_publ_section_title
;
 A bioinspired oxoiron(IV) motif supported on a N<sub>2</sub>S<sub>2</sub>
 macrocyclic ligand.
;
_journal_issue                   23
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2947
_journal_page_last               2950
_journal_paper_doi               10.1039/d1cc00250c
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C12 H22 F6 Fe N2 O6 S4'
_chemical_formula_sum            'C12 H22 F6 Fe N2 O6 S4'
_chemical_formula_weight         588.40
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-01-05 deposited with the CCDC.	2021-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_c                   8.2672(4)
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_cell_measurement_theta_min      2.86
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_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
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_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
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_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.946
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_diffrn_reflns_theta_max         25.933
_diffrn_reflns_theta_min         2.630
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_description       plate
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.21(2)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3991
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0264P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0641
_reflns_Friedel_coverage         0.782
_reflns_Friedel_fraction_full    0.908
_reflns_Friedel_fraction_max     0.897
_reflns_number_gt                3389
_reflns_number_total             3991
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc00250c2.cif
_cod_data_source_block           mo_k18_JD_523_0ma
_cod_depositor_comments
'Adding full bibliography for 7127958--7127959.cif.'
_cod_database_code               7127958
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              42432