#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:04:28 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263657 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/79/7127959.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7127959
loop_
_publ_author_name
'Deutscher, Jennifer'
'Gerschel, Philipp'
'Warm, Katrin'
'Kuhlmann, Uwe'
'Mebs, Stefan'
'Haumann, Michael'
'Dau, Holger'
'Hildebrandt, Peter'
'Apfel, Ulf-Peter'
'Ray, Kallol'
_publ_section_title
;
 A bioinspired oxoiron(IV) motif supported on a N₂S₂
 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
_space_group_IT_number           2
_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.
;
_cell_angle_alpha                96.876(4)
_cell_angle_beta                 90.559(3)
_cell_angle_gamma                113.841(3)
_cell_formula_units_Z            1
_cell_length_a                   8.5286(7)
_cell_length_b                   8.8855(7)
_cell_length_c                   9.7499(8)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.53
_cell_volume                     669.57(10)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18646
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.076
_diffrn_reflns_theta_max         25.076
_diffrn_reflns_theta_min         2.529
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2388
_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/[σ²(Fo²)+(0.0170P)²+0.9508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0641
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2158
_reflns_number_total             2388
_reflns_threshold_expression     'I > 2σ(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.'
_cod_database_code               7127959
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.803
_shelx_estimated_absorpt_t_max   0.878
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.500000 0.500000 0.000000 0.01283(12) Uani 1 2 d S . P . .
C1 C 0.8888(3) 0.6426(3) 0.0107(2) 0.0190(5) Uani 1 1 d . . . . .
H1A H 1.003424 0.640532 0.001370 0.023 Uiso 1 1 calc R U . . .
H1B H 0.892315 0.747161 -0.017640 0.023 Uiso 1 1 calc R U . . .
F1 F 0.9728(3) 1.2503(3) 0.5042(2) 0.0812(7) Uani 1 1 d . . . . .
O1 O 0.9819(2) 1.0722(2) 0.2311(2) 0.0338(4) Uani 1 1 d . . . . .
S1 S 0.27532(7) 0.53660(6) 0.09332(6) 0.01733(13) Uani 1 1 d . . . . .
N1 N 0.4340(2) 0.2900(2) 0.06860(19) 0.0152(4) Uani 1 1 d . . . . .
S2 S 0.83215(7) 1.10386(7) 0.25880(6) 0.01774(14) Uani 1 1 d . . . . .
C2 C 0.8355(3) 0.6269(3) 0.1580(2) 0.0193(5) Uani 1 1 d . . . . .
H2A H 0.836114 0.523241 0.185081 0.023 Uiso 1 1 calc R U . . .
H2B H 0.919168 0.721484 0.221428 0.023 Uiso 1 1 calc R U . . .
F2 F 0.6978(3) 1.1567(3) 0.4881(2) 0.0764(7) Uani 1 1 d . . . . .
O2 O 0.6718(2) 0.9634(2) 0.21690(19) 0.0299(4) Uani 1 1 d . . . . .
N2 N 0.6606(2) 0.6246(2) 0.17154(19) 0.0166(4) Uani 1 1 d . . . . .
H2 H 0.676457 0.742927 0.175186 0.020 Uiso 1 1 calc R U . . .
O3 O 0.8378(2) 1.2589(2) 0.2251(2) 0.0336(4) Uani 1 1 d . . . . .
C3 C 0.5990(3) 0.5759(3) 0.3088(2) 0.0209(5) Uani 1 1 d . . . . .
H3A H 0.692345 0.640288 0.380967 0.025 Uiso 1 1 calc R U . . .
H3B H 0.574016 0.456922 0.308415 0.025 Uiso 1 1 calc R U . . .
F3 F 0.8185(3) 0.9870(3) 0.49455(18) 0.0561(5) Uani 1 1 d . . . . .
C6 C 0.3859(3) 0.1597(3) 0.1007(2) 0.0167(5) Uani 1 1 d . . . . .
C5 C 0.2699(3) 0.4854(3) 0.2682(2) 0.0221(5) Uani 1 1 d . . . . .
H5A H 0.171988 0.497756 0.314105 0.026 Uiso 1 1 calc R U . . .
H5B H 0.255899 0.368969 0.266323 0.026 Uiso 1 1 calc R U . . .
C4 C 0.4391(3) 0.6036(3) 0.3474(2) 0.0233(5) Uani 1 1 d . . . . .
H4A H 0.459199 0.718447 0.333646 0.028 Uiso 1 1 calc R U . . .
H4B H 0.425396 0.595631 0.447293 0.028 Uiso 1 1 calc R U . . .
C7 C 0.3191(3) -0.0057(3) 0.1417(3) 0.0239(5) Uani 1 1 d . . . . .
H7A H 0.289541 -0.088612 0.059026 0.036 Uiso 1 1 calc R U . . .
H7B H 0.216191 -0.023333 0.192966 0.036 Uiso 1 1 calc R U . . .
H7C H 0.406502 -0.016530 0.200820 0.036 Uiso 1 1 calc R U . . .
C8 C 0.8301(4) 1.1256(4) 0.4462(3) 0.0415(7) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 180.0 . 2_665 ?
N1 Fe1 N2 87.83(7) . 2_665 ?
N1 Fe1 N2 92.17(7) 2_665 2_665 ?
N1 Fe1 N2 92.17(7) . . ?
N1 Fe1 N2 87.83(7) 2_665 . ?
N2 Fe1 N2 180.0 2_665 . ?
N1 Fe1 S1 88.73(5) . 2_665 ?
N1 Fe1 S1 91.27(5) 2_665 2_665 ?
N2 Fe1 S1 92.87(5) 2_665 2_665 ?
N2 Fe1 S1 87.13(5) . 2_665 ?
N1 Fe1 S1 91.27(5) . . ?
N1 Fe1 S1 88.73(5) 2_665 . ?
N2 Fe1 S1 87.13(5) 2_665 . ?
N2 Fe1 S1 92.87(5) . . ?
S1 Fe1 S1 180.0 2_665 . ?
C2 C1 S1 104.67(14) . 2_665 ?
C2 C1 H1A 110.8 . . ?
S1 C1 H1A 110.8 2_665 . ?
C2 C1 H1B 110.8 . . ?
S1 C1 H1B 110.8 2_665 . ?
H1A C1 H1B 108.9 . . ?
C5 S1 C1 106.47(11) . 2_665 ?
C5 S1 Fe1 106.51(8) . . ?
C1 S1 Fe1 95.59(8) 2_665 . ?
C6 N1 Fe1 174.71(18) . . ?
O3 S2 O1 116.03(11) . . ?
O3 S2 O2 114.25(11) . . ?
O1 S2 O2 114.20(11) . . ?
O3 S2 C8 103.85(13) . . ?
O1 S2 C8 103.88(13) . . ?
O2 S2 C8 102.32(13) . . ?
N2 C2 C1 110.99(17) . . ?
N2 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
N2 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C2 N2 C3 109.25(16) . . ?
C2 N2 Fe1 112.28(14) . . ?
C3 N2 Fe1 117.64(13) . . ?
C2 N2 H2 105.6 . . ?
C3 N2 H2 105.6 . . ?
Fe1 N2 H2 105.6 . . ?
N2 C3 C4 114.04(18) . . ?
N2 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
N2 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
N1 C6 C7 178.1(2) . . ?
C4 C5 S1 108.08(15) . . ?
C4 C5 H5A 110.1 . . ?
S1 C5 H5A 110.1 . . ?
C4 C5 H5B 110.1 . . ?
S1 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
C3 C4 C5 116.7(2) . . ?
C3 C4 H4A 108.1 . . ?
C5 C4 H4A 108.1 . . ?
C3 C4 H4B 108.1 . . ?
C5 C4 H4B 108.1 . . ?
H4A C4 H4B 107.3 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
F2 C8 F1 107.8(3) . . ?
F2 C8 F3 107.6(3) . . ?
F1 C8 F3 108.1(2) . . ?
F2 C8 S2 111.0(2) . . ?
F1 C8 S2 110.9(2) . . ?
F3 C8 S2 111.4(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.9246(18) . ?
Fe1 N1 1.9246(18) 2_665 ?
Fe1 N2 2.0457(18) 2_665 ?
Fe1 N2 2.0457(18) . ?
Fe1 S1 2.2522(6) 2_665 ?
Fe1 S1 2.2522(6) . ?
C1 C2 1.516(3) . ?
C1 S1 1.818(2) 2_665 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
F1 C8 1.332(4) . ?
O1 S2 1.4364(17) . ?
S1 C5 1.813(2) . ?
N1 C6 1.145(3) . ?
S2 O3 1.4364(17) . ?
S2 O2 1.4427(17) . ?
S2 C8 1.815(3) . ?
C2 N2 1.491(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
F2 C8 1.324(3) . ?
N2 C3 1.491(3) . ?
N2 H2 1.0000 . ?
C3 C4 1.523(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
F3 C8 1.338(4) . ?
C6 C7 1.453(3) . ?
C5 C4 1.530(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
