Tris(pentafluoroethyl)difluorophosphorane for fluoride abstraction and ligand exchange reactions of N-heterocyclic carbene and cyclic alkyl(amino)carbene copper(I) fluorides.
Riethmann, Melanie; Föhrenbacher, Steffen A; Luz, Christian; Ignat'ev, Nikolai V.; Finze, Maik; Radius, Udo; Dalton transactions (Cambridge, England : 2003) 54 (2025) 9310–9328; doi:10.1039/d5dt00904a

data_7718720
_publ_section_title
;
 Tris(pentafluoroethyl)difluorophosphorane for fluoride abstraction and
 ligand exchange reactions of N-heterocyclic carbene and cyclic
 alkyl(amino)carbene copper(I) fluorides.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9310
_journal_page_last               9328
_journal_paper_doi               10.1039/d5dt00904a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C34 H41 Cu N3, C6 F18 P'
_chemical_formula_sum            'C40 H41 Cu F18 N3 P'
_chemical_formula_weight         1000.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-04-16 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.7310(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9829(2)
_cell_length_b                   17.2015(3)
_cell_length_c                   18.1556(3)
_cell_measurement_reflns_used    17309
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      76.9660
_cell_measurement_theta_min      4.1150
_cell_volume                     4336.81(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32423
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         74.494
_diffrn_reflns_theta_min         3.551
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.071
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.178
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         8700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0414P)^2^+1.7611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0865
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7608
_reflns_number_total             8700
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00904a2.cif
_cod_data_source_block           compound_17
_cod_depositor_comments
'Adding full bibliography for 7718712--7718728.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7718720
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              90634
_shelx_hkl_checksum              77413