Neighbouring effects on catalytic epoxidation by Fe-cyclam in M<sub>2</sub>-PDIxCy complexes.
Hofmann, Andreas J.; Niederegger, Lukas; Hess, Corinna R.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 17642–17648; doi:10.1039/d0dt03758c

data_7706195
_publ_section_title
;
 Neighbouring effects on catalytic epoxidation by Fe-cyclam in
 M<sub>2</sub>-PDIxCy complexes.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17642
_journal_page_last               17648
_journal_paper_doi               10.1039/d0dt03758c
_journal_volume                  49
_journal_year                    2020
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C37 H53 F12 Fe N7 O11 S4 Zn, O'
_chemical_formula_sum            'C37 H53 F12 Fe N7 O12 S4 Zn'
_chemical_formula_weight         1265.20
_chemical_name_systematic        '[FeZn(PDIeCy)(OTf)4]'
_chemical_properties_physical    Air-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
;
2020-09-08 deposited with the CCDC.	2020-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                71.790(2)
_cell_angle_beta                 80.340(3)
_cell_angle_gamma                77.624(3)
_cell_formula_units_Z            2
_cell_length_a                   12.6710(9)
_cell_length_b                   15.7641(12)
_cell_length_c                   15.7646(12)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.3746
_cell_measurement_theta_min      2.2592
_cell_volume                     2904.4(4)
_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
'SHELXL-2018/3 (Sheldrick, 2018), 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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0441
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            87726
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1296
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF, pentane'
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.048
_refine_diff_density_max         1.658
_refine_diff_density_min         -1.244
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     893
_refine_ls_number_reflns         10626
_refine_ls_number_restraints     766
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0803
_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^)+(0.0864P)^2^+19.6969P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2034
_refine_ls_wR_factor_ref         0.2129
_reflns_number_gt                9105
_reflns_number_total             10626
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d0dt03758c2.cif
_cod_data_source_block           Compound_4-ZnFe
_cod_database_code               7706195
_shelx_res_checksum              53279
_shelx_fab_checksum              2599