NHC-Copper Mediated Ligand-Directed Radiofluorination of Aryl Halides.
Sharninghausen, Liam S.; Brooks, Allen F.; Winton, Wade P.; Makaravage, Katarina J.; Scott, Peter J. H.; Sanford, Melanie S.; Journal of the American Chemical Society 142 (2020) 7362–7367; doi:10.1021/jacs.0c02637

data_4134667
_publ_section_title
;
 NHC-Copper Mediated Ligand-Directed Radiofluorination of Aryl Halides.
;
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7362
_journal_page_last               7367
_journal_paper_doi               10.1021/jacs.0c02637
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C16 H26 Cu1 F3 N2 O3 S1'
_chemical_formula_sum            'C32 H52 Cu2 F6 N4 O6 S2'
_chemical_formula_weight         893.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 109.0793(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.2214(3)
_cell_length_b                   20.51134(17)
_cell_length_c                   17.8080(2)
_cell_measurement_reflns_used    38342
_cell_measurement_temperature    225(2)
_cell_measurement_theta_max      69.2320
_cell_measurement_theta_min      2.9270
_cell_volume                     8016.05(17)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2013/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      225(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            60156
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.404
_diffrn_reflns_theta_min         2.949
_diffrn_source                   'microfocus rotating anode'
_exptl_absorpt_coefficient_mu    2.924
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       plate
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.000304(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         7461
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+6.9560P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1078
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7203
_reflns_number_total             7461
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c02637_si_002.cif
_cod_data_source_block           ls110c
_cod_depositor_comments
'Adding full bibliography for 4134667--4134668.cif.'
_cod_original_cell_volume        8016.04(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4134667
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.540
_shelx_estimated_absorpt_t_max   0.868
_shelx_res_checksum              33186
_shelx_hkl_checksum              48304