Synthesis and application of well-defined [Ph<sub>4</sub>P]<sup>+</sup>[Cu(CF<sub>2</sub>CF<sub>3</sub>)<sub>2</sub>]<sup>-</sup> complex as a versatile pentafluoroethylating reagent.
Dong, Tao; Shen, Qilong; Tsui, Gavin Chit; Chemical science 15 (2024) 11550–11556; doi:10.1039/d4sc02075h

data_1571951
_publ_section_title
;
 Synthesis and application of well-defined
 [Ph<sub>4</sub>P]<sup>+</sup>[Cu(CF<sub>2</sub>CF<sub>3</sub>)<sub>2</sub>]<sup>-</sup>
 complex as a versatile pentafluoroethylating reagent.
;
_journal_issue                   29
_journal_name_full               'Chemical science'
_journal_page_first              11550
_journal_page_last               11556
_journal_paper_doi               10.1039/d4sc02075h
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C28 H20 Cu F10 P'
_chemical_formula_weight         640.95
_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_block_doi                 10.5517/ccdc.csd.cc2j234w
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-01-16 deposited with the CCDC.	2024-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.088(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.025(4)
_cell_length_b                   7.2972(18)
_cell_length_c                   22.077(7)
_cell_measurement_reflns_used    330
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     2690.7(12)
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
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_diffrn_reflns_number            15426
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         2.439
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6265
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2432
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1435
_refine_ls_R_factor_gt           0.0898
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1593P)^2^+5.5800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2473
_refine_ls_wR_factor_ref         0.2839
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1483
_reflns_number_total             2432
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc02075h2.cif
_cod_data_source_block           DOT(SMALL)1137
_cod_depositor_comments          'Adding full bibliography for 1571951.cif.'
_cod_original_cell_volume        2690.8(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1571951
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.701
_shelx_estimated_absorpt_t_max   0.832
_shelx_res_checksum              54910
_shelx_hkl_checksum              8043