Non-heme iron(II) complexes are efficient olefin aziridination catalysts
Klotz, Katie L.; Slominski, Luke M.; Hull, Anthony V.; Gottsacker, Victoria M.; Mas-Ballesté, Rubén; Que, Jr., Lawrence; Halfen, Jason A.; Chemical Communications (Cambridge, United Kingdom)  (2007) 2063–2065; doi:10.1039/b700493a

data_7113196
_publ_section_title
;
 Non-heme iron(II) complexes are efficient olefin aziridination catalysts
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   20
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2063
_journal_page_last               2065
_journal_paper_doi               10.1039/b700493a
_journal_year                    2007
_chemical_formula_moiety         'C11 H23 F6 Fe N3 O6 S2'
_chemical_formula_sum            'C11 H23 F6 Fe N3 O6 S2'
_chemical_formula_weight         527.29
_chemical_name_common            060036
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.86(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.313(2)
_cell_length_b                   10.946(2)
_cell_length_c                   15.148(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      16.02
_cell_measurement_theta_min      11.23
_cell_volume                     2062.7(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Nonius MACH3S'
_diffrn_measurement_method       'omega 2-theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2329
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.8381
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al., 1968'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.058
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2329
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0917P)^2^+0.3973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                2251
_reflns_number_total             2329
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7101898
_cod_data_source_file            b700493a.txt
_cod_data_source_block           060036
_cod_original_cell_volume        2062.7(6)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7113196