Enhanced Reactivity of Copper Catalysts for Olefin Aziridination by Manipulation of Ligand Denticity
Halfen, Jason A.; Fox, Derek C.; Mehn, Mark P.; Que, Lawrence; Inorganic Chemistry 40 (2001) 5060–; doi:10.1021/ic015551k

data_4340500
_publ_section_title
;
 Enhanced Reactivity of Copper Catalysts for Olefin Aziridination by
 Manipulation of Ligand Denticity
;
_journal_issue                   20
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5060
_journal_paper_doi               10.1021/ic015551k
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C26 H40 Cl2 Cu2 N6, 2(F6 P)'
_chemical_formula_sum            'C26 H40 Cl2 Cu2 F12 N6 P2'
_chemical_formula_weight         924.56
_chemical_name_common            00344
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 114.744(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.017(4)
_cell_length_b                   7.356(1)
_cell_length_c                   23.263(4)
_cell_measurement_reflns_used    4410
_cell_measurement_temperature    173(2)
_cell_volume                     3421.7(10)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega 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  0.0934
_diffrn_reflns_av_sigmaI/netI    0.1036
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20120
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.589
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.842963
_exptl_absorpt_correction_type   multiscans
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            light-blue
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                3700
_reflns_number_total             6065
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            halfenic.cif
_cod_data_source_block           00344
_cod_original_cell_volume        3421(1)
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               4340500