Enantioselective Aziridination Using Copper Complexes of Biaryl Schiff Bases
Kevin M. Gillespie; Christopher J. Sanders; Paul O'Shaughnessy; Ian Westmoreland; Christopher P. Thickitt; Peter Scott; Journal of Organic Chemistry 67 (2002) 3450–3458; doi:10.1021/jo025515i

data_4022217
_publ_section_title
;
 Enantioselective Aziridination Using Copper Complexes
 of Biaryl Schiff Bases
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3450
_journal_page_last               3458
_journal_paper_doi               10.1021/jo025515i
_journal_volume                  67
_journal_year                    2002
_chemical_formula_sum            'C39 H42 B Cl2 Cu F4 N4'
_chemical_formula_weight         788.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.700(2)
_cell_angle_beta                 96.215(2)
_cell_angle_gamma                101.893(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0255(9)
_cell_length_b                   14.6531(15)
_cell_length_c                   15.6437(16)
_cell_measurement_reflns_used    5062
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      1.77
_cell_volume                     1973.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0893
_diffrn_reflns_av_sigmaI/netI    0.2385
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7877
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         5062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.2221
_refine_ls_R_factor_gt           0.0915
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1785
_reflns_number_gt                2139
_reflns_number_total             5062
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo025515i_s2_2.cif
_cod_data_source_block           colm_[CuL2(CH3CN)2][BF4]
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4022217