The first macrocyclic abnormally coordinating tetra-1,2,3-triazole-5-ylidene iron complex: a promising candidate for olefin epoxidation
Zámbó, Greta Gundis; Mayr, Johannes; Sauer, Michael Johannes; Schlachta, Tim Pascal; Reich, Robert M.; Kühn, Fritz Elmar; Dalton Transactions  (2022) –; doi:10.1039/D2DT02561B

data_7711048
_publ_section_title
;
 The first macrocyclic abnormally coordinating
 tetra-1,2,3-triazole-5-ylidene iron complex: a promising candidate for
 olefin epoxidation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02561B
_journal_year                    2022
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C20 H26 Fe N14, 2(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C24 H32 F12 Fe N16 P2'
_chemical_formula_weight         890.45
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2022-07-07 deposited with the CCDC.	2022-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                112.440(3)
_cell_angle_beta                 109.710(3)
_cell_angle_gamma                94.233(4)
_cell_formula_units_Z            1
_cell_length_a                   9.1316(7)
_cell_length_b                   9.4899(9)
_cell_length_c                   11.6931(10)
_cell_measurement_reflns_used    7048
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.6430
_cell_measurement_theta_min      2.3809
_cell_volume                     857.48(13)
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_collection       'APEX 4 Control Software (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL (Sheldrick, 2018), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' Bruker Photon II CPAD '
_diffrn_detector_area_resol_mean 7.5
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker D8 Venture '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            31239
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.7098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             452
_exptl_crystal_recrystallization_method 'Vapor diffusion of Et2O into MeCN'
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0186P)^2^+0.9044P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                2850
_reflns_number_total             3267
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d2dt02561b2.cif
_cod_data_source_block           mo_zamgr4_0m
_cod_database_code               7711048
_shelx_res_checksum              75850
_shelx_hkl_checksum              90461