Exploring the impact of abnormal coordination in macrocyclic N-heterocyclic carbene ligands on bio-inspired iron epoxidation catalysis
Zámbó, Greta G.; Esslinger, Carla A.; Sauer, Michael J.; Rüter, Isabelle; Reich, Robert M.; Demeshko, Serhiy; Meyer, Franc; Kühn, Fritz E.; Catalysis Science & Technology 14 (2024) 6259–6269; doi:10.1039/D4CY00992D

data_1572582
_publ_section_title
;
 Exploring the impact of abnormal coordination in macrocyclic
 N-heterocyclic carbene ligands on bio-inspired iron epoxidation catalysis
;
_journal_issue                   21
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              6259
_journal_page_last               6269
_journal_paper_doi               10.1039/D4CY00992D
_journal_volume                  14
_journal_year                    2024
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C20 H26 Fe N14, 3(F6 P)'
_chemical_formula_sum            'C20 H26 F18 Fe N14 P3'
_chemical_formula_weight         953.31
_chemical_name_systematic        2
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2024-06-14 deposited with the CCDC.	2024-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.193(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2748(2)
_cell_length_b                   17.6660(5)
_cell_length_c                   11.4201(3)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    297
_cell_measurement_theta_max      25.6654
_cell_measurement_theta_min      2.1709
_cell_volume                     1814.05(8)
_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      297
_diffrn_detector                 ' Bruker Photon-100 CMOS '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            67359
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.72
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             954
_exptl_crystal_recrystallization_method
'slow diffusion of Et2O into MeCN under argon'
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         3447
_refine_ls_number_restraints     393
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0539P)^2^+1.1803P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                2868
_reflns_number_total             3447
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d4cy00992d2.cif
_cod_data_source_block           zamgr5_0m
_cod_depositor_comments          'Adding full bibliography for 1572582.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1572582
_shelx_res_checksum              35751