Synthesis and characterization of trifluoromethylcarboxonium salts.
Saal, Thomas; Haiges, Ralf; Christe, Karl O.; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d3dt02944a

data_7714499
_publ_section_title
;
 Synthesis and characterization of trifluoromethylcarboxonium salts.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt02944a
_journal_year                    2023
_chemical_formula_moiety         'C2 H2 F3 O2, F6 Sb'
_chemical_formula_sum            'C2 H2 F9 O2 Sb'
_chemical_formula_weight         350.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_update_record
;
2023-09-05 deposited with the CCDC.	2023-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                91.6940(10)
_cell_angle_beta                 90.2280(10)
_cell_angle_gamma                100.8210(10)
_cell_formula_units_Z            2
_cell_length_a                   5.8318(4)
_cell_length_b                   6.7790(5)
_cell_length_c                   10.4261(7)
_cell_measurement_reflns_used    7238
_cell_measurement_temperature    108.(2)
_cell_measurement_theta_max      30.5195
_cell_measurement_theta_min      3.0609
_cell_volume                     404.66(5)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS, 2014)'
_computing_data_collection
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_publication_material  'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXTL XL 2014/7 (Bruker AXS, 2014)'
_computing_structure_solution    'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_diffrn_ambient_temperature      108.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10127
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         1.95
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    3.545
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker AXS, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.676
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0195
_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^)+(0.0193P)^2^+0.2321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0407
_refine_ls_wR_factor_ref         0.0423
_reflns_number_gt                2233
_reflns_number_total             2453
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02944a2.cif
_cod_data_source_block           I_CCDC1
_cod_database_code               7714499
_shelx_res_checksum              85403