Stereoselective Recognition of an Aziridine with a Co(III) Complex: A Potential Transition-State Analogue for Catalytic Epoxidation
Rhiana Bobb; Gamil Alhakimi; Lisa Studnicki; Alan Lough; Jik Chin; Journal of the American Chemical Society 124 (2002) 4544–4545; doi:10.1021/ja017418x

data_4114759
_publ_section_title
;
 Stereoselective Recognition of an Aziridine with a Co(III) Complex: A
 Potential Transition-State Analogue for Catalytic Epoxidation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4544
_journal_page_last               4545
_journal_paper_doi               10.1021/ja017418x
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C55.5 H76 Cl1.5 Co N4 O3'
_chemical_formula_weight         959.31
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 91.495(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3448(4)
_cell_length_b                   27.2950(7)
_cell_length_c                   16.2612(5)
_cell_measurement_reflns_used    11861
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      2.55
_cell_volume                     6364.8(3)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2001)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL V5.1 (Sheldrick 1999)'
_computing_publication_material  'SHELXTL V5.1 (Sheldrick 1999)'
_computing_structure_refinement  'SHELXTL V5.1 (Sheldrick 1999)'
_computing_structure_solution    'SHELXTL V5.1 (Sheldrick 1999)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_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  0.059
_diffrn_reflns_av_sigmaI/netI    0.0859
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37704
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        negligible
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_T_max  0.9569
_exptl_absorpt_correction_T_min  0.9230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_density_diffrn    1.001
_exptl_crystal_description       needle
_exptl_crystal_F_000             2054
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.062(14)
_refine_ls_extinction_coef       0.0017(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1222
_refine_ls_number_reflns         22943
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1949
_refine_ls_wR_factor_ref         0.2088
_reflns_number_gt                16261
_reflns_number_total             22943
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja017418x_s1_2.cif
_cod_data_source_block           k01208
_cod_original_formula_sum        'C55.50 H76 Cl1.50 Co N4 O3'
_cod_database_code               4114759