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_7127959
_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         'C16 H28 F6 Fe N4 O6 S4'
_chemical_formula_sum            'C16 H28 F6 Fe N4 O6 S4'
_chemical_formula_weight         670.51
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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.
;
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_cell_angle_gamma                113.841(3)
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
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_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_theta_max         25.076
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_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  0.7452
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
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_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0289
_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^)+(0.0170P)^2^+0.9508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                2158
_reflns_number_total             2388
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc00250c2.cif
_cod_data_source_block           k19_JD_FeApfel_0m_a
_cod_depositor_comments
'Adding full bibliography for 7127958--7127959.cif.'
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_shelx_res_checksum              96638