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_4340501
_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_sum            'C15 H21 Cu F9 N3 O2 P'
_chemical_formula_weight         540.86
_chemical_name_common            0046
_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                90.84(1)
_cell_angle_beta                 95.74(2)
_cell_angle_gamma                94.26(1)
_cell_formula_units_Z            2
_cell_length_a                   7.306(1)
_cell_length_b                   10.276(1)
_cell_length_c                   14.324(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.76
_cell_measurement_theta_min      9.46
_cell_volume                     1066.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4064
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  '7200 seconds'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8446
_exptl_absorpt_correction_type   'psi-scan corrections'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             546
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         3743
_refine_ls_number_restraints     187
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0562
_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^)+(0.0815P)^2^+1.1634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1701
_reflns_number_gt                2413
_reflns_number_total             3743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            halfenic.cif
_cod_data_source_block           0046
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4340501