Active Trifluoromethylating Agents from Well-Defined Copper(I)-CF3 Complexes
Galyna G. Dubinina; Hideki Furutachi; David A. Vicic; Journal of the American Chemical Society 130 (2008) 8600–8601; doi:10.1021/ja802946s

data_4107994
_publ_section_title
;
 Active Trifluoromethylating Agents from Well-Defined Copper(I)-CF3
 Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8600
_journal_page_last               8601
_journal_paper_doi               10.1021/ja802946s
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C10 H18 B Cu F3 N2'
_chemical_formula_weight         297.61
_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                84.265(7)
_cell_angle_beta                 86.712(8)
_cell_angle_gamma                83.729(8)
_cell_formula_units_Z            4
_cell_length_a                   8.249(3)
_cell_length_b                   9.803(3)
_cell_length_c                   16.222(6)
_cell_measurement_reflns_used    8759
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.555
_cell_measurement_theta_min      3.085
_cell_volume                     1296.0(8)
_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_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13604
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    1.700
_exptl_absorpt_correction_T_max  0.7274
_exptl_absorpt_correction_T_min  0.5151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Rigaku
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       prism
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.397
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         5932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0600
_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^)+(0.0724P)^2^+3.0138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1612
_reflns_number_gt                5001
_reflns_number_total             5932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja802946s-file001_3.cif
_cod_data_source_block           cpd6
_cod_original_cell_volume        1295.9(8)
_cod_database_code               4107994