Pushing the limits of activity and stability: the effects of Lewis acids on non-heme iron‒NHC epoxidation catalysts
Dyckhoff, Florian; Schlagintweit, Jonas F.; Reich, Robert M.; Kühn, Fritz E.; Catalysis Science & Technology 10 (2020) 3532–3536; doi:10.1039/D0CY00631A

data_1558045
_publ_section_title
;
 Pushing the limits of activity and stability: the effects of Lewis acids
 on non-heme iron--NHC epoxidation catalysts
;
_journal_issue                   11
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              3532
_journal_page_last               3536
_journal_paper_doi               10.1039/D0CY00631A
_journal_volume                  10
_journal_year                    2020
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C20 H22 Fe N10, 3(C F3 O3 S)'
_chemical_formula_sum            'C23 H22 F9 Fe N10 O9 S3'
_chemical_formula_weight         905.54
_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
_audit_update_record
;
2020-05-06 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                85.341(2)
_cell_angle_beta                 89.880(2)
_cell_angle_gamma                70.285(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1084(6)
_cell_length_b                   11.7267(7)
_cell_length_c                   16.3308(9)
_cell_measurement_reflns_used    9638
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.7140
_cell_measurement_theta_min      2.3762
_cell_volume                     1636.05(17)
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_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  0.0219
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            60492
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             914
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.028
_refine_diff_density_max         2.793
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         6192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0635
_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^)+(0.0833P)^2^+10.0809P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1688
_refine_ls_wR_factor_ref         0.1700
_reflns_number_gt                5990
_reflns_number_total             6192
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d0cy00631a2.cif
_cod_data_source_block           compound_2-OTf
_cod_depositor_comments
;Adding full bibliography for 1558045.cif.

 Adding full bibliography for 1558045.cif.
;
_cod_database_code               1558045
_shelx_res_checksum              7992