Cu(I) β-Diketiminates for Alkene Aziridination: Reversible CuArene Binding and Catalytic Nitrene Transfer from PhINTs
Latasha D. Amisial; Xuliang Dai; R. Adam Kinney; Ammani Krishnaswamy; Timothy H. Warren; Inorganic Chemistry 43 (2004) 6537–6539; doi:10.1021/ic048968+

data_4327401
_publ_contact_author             'Timothy H. Warren'
_publ_contact_author_email       thw@georgetown.edu
_publ_section_title
;
 Cu(I) \b-Diketiminates for Alkene Aziridination: Reversible CuArene
 Binding and Catalytic Nitrene Transfer from PhINTs
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6537
_journal_page_last               6539
_journal_paper_doi               10.1021/ic048968+
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C42 H50 Cu2 N4'
_chemical_formula_weight         737.98
_chemical_name_common            {[Me2NN]Cu}2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 104.511(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   11.1579(12)
_cell_length_b                   36.103(5)
_cell_length_c                   15.268(2)
_cell_measurement_reflns_used    5778
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      27.349
_cell_measurement_theta_min      2.185
_cell_volume                     5954.3(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics
'ORTEP-3 for Windows; Ferrugia L J (1997), J. Appl. Cryst. 30, 565'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0903
_diffrn_reflns_av_sigmaI/netI    0.0968
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41052
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS based on Blessing's method; Blessing, Acta Cryst. (1995) A51 33-38'
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       plate
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.00068(13)
_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   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         9343
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0585
_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^)+(0.0640P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1408
_reflns_number_gt                5432
_reflns_number_total             9343
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0489682Bsi20040911_102524_3.cif
_cod_data_source_block           c:\papers\cu-phi~1\x-rays\03152\squeeze
_cod_original_cell_volume        5954.2(13)
_cod_database_code               4327401