Trifluoromethylation of Haloarenes with a New Trifluoromethylating Reagent Cu(O2CCF2SO2F)2
Zhao, Gang; Wu, Hao; Xiao, Zhiwei; Chen, Qing-Yun; Liu, Chao; RSC Adv.  (2016) –; doi:10.1039/C6RA09011G

data_7225135
_publ_section_title
;
 Trifluoromethylation of Haloarenes with a New Trifluoromethylating
 Reagent Cu(O2CCF2SO2F)2
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA09011G
_journal_year                    2016
_chemical_formula_sum            'C4 H8 Cu F6 O12 S2'
_chemical_formula_weight         489.76
_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
_audit_update_record
;
2016-01-28 deposited with the CCDC.
2016-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                88.143(4)
_cell_angle_beta                 84.561(4)
_cell_angle_gamma                87.540(4)
_cell_formula_units_Z            1
_cell_length_a                   5.4169(10)
_cell_length_b                   6.2821(12)
_cell_length_c                   11.269(2)
_cell_measurement_reflns_used    1955
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.537
_cell_measurement_theta_min      6.494
_cell_volume                     381.25(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2189
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.834
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38928
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             243
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.145
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       0.36(4)
_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   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1448
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0647
_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^)+(0.1104P)^2^+0.2131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1687
_refine_ls_wR_factor_ref         0.1697
_reflns_number_gt                1388
_reflns_number_total             1448
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra09011g2.cif
_cod_data_source_block           cd213109
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        381.26(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7225135