#------------------------------------------------------------------------------
#$Date: 2023-11-18 01:58:18 +0200 (Sat, 18 Nov 2023) $
#$Revision: 287680 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/44/7714499.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7714499
loop_
_publ_author_name
'Saal, Thomas'
'Haiges, Ralf'
'Christe, Karl O.'
_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/[σ²(Fo²)+(0.0193P)²+0.2321P] where P=(Fo²+2Fc²)/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 > 2σ(I)'
_cod_data_source_file            d3dt02944a2.cif
_cod_data_source_block           I_CCDC1
_cod_database_code               7714499
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.8042(4) 0.2360(3) 0.7523(2) 0.0131(4) Uani d . . . 1 . .
C C2 0.8208(4) 0.2236(3) 0.6044(2) 0.0186(4) Uani d . . . 1 . .
O O1 0.7058(3) 0.3613(2) 0.81020(15) 0.0152(3) Uani d . . . 1 . .
H H1 0.661(6) 0.431(5) 0.770(3) 0.036(10) Uiso d . . . 1 . .
O O2 0.9040(3) 0.1143(2) 0.80952(17) 0.0174(3) Uani d . . . 1 . .
H H2 0.894(5) 0.122(5) 0.883(3) 0.030(9) Uiso d . . . 1 . .
F F1 0.7622(3) 0.0357(2) 0.56232(14) 0.0257(3) Uani d . . . 1 . .
F F2 1.0400(3) 0.2937(2) 0.57223(14) 0.0268(3) Uani d . . . 1 . .
F F3 0.6829(3) 0.3338(3) 0.55322(14) 0.0337(4) Uani d . . . 1 . .
F F4 0.5009(2) 0.6182(2) 0.71201(13) 0.0199(3) Uani d . . . 1 . .
F F5 0.1128(2) 0.8457(2) 0.94587(12) 0.0166(3) Uani d . . . 1 . .
F F6 0.2143(2) 0.4828(2) 0.89651(13) 0.0206(3) Uani d . . . 1 . .
F F7 0.0561(2) 0.6753(2) 0.71043(13) 0.0190(3) Uani d . . . 1 . .
F F8 0.3944(2) 0.98458(19) 0.74985(13) 0.0186(3) Uani d . . . 1 . .
F F9 0.5561(2) 0.8015(2) 0.94146(13) 0.0202(3) Uani d . . . 1 . .
Sb Sb1 0.30546(2) 0.73613(2) 0.82676(2) 0.01143(5) Uani d . . . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C1 O2 . . 123.0(2) ?
O1 C1 C2 . . 122.66(19) ?
O2 C1 C2 . . 114.35(18) ?
F1 C2 F3 . . 110.2(2) ?
F1 C2 F2 . . 108.83(18) ?
F3 C2 F2 . . 109.6(2) ?
F1 C2 C1 . . 110.32(19) ?
F3 C2 C1 . . 109.61(18) ?
F2 C2 C1 . . 108.24(18) ?
C1 O1 H1 . . 116.(3) ?
C1 O2 H2 . . 113.(2) ?
F9 Sb1 F7 . . 178.93(6) ?
F9 Sb1 F6 . . 91.69(6) ?
F7 Sb1 F6 . . 89.37(6) ?
F9 Sb1 F8 . . 90.12(6) ?
F7 Sb1 F8 . . 88.82(6) ?
F6 Sb1 F8 . . 177.53(6) ?
F9 Sb1 F5 . . 89.72(6) ?
F7 Sb1 F5 . . 90.32(6) ?
F6 Sb1 F5 . . 90.17(6) ?
F8 Sb1 F5 . . 91.52(6) ?
F9 Sb1 F4 . . 89.18(6) ?
F7 Sb1 F4 . . 90.83(6) ?
F6 Sb1 F4 . . 87.84(6) ?
F8 Sb1 F4 . . 90.51(6) ?
F5 Sb1 F4 . . 177.69(6) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 . 1.253(3) ?
C1 O2 . 1.258(3) ?
C1 C2 . 1.547(3) ?
C2 F1 . 1.317(3) ?
C2 F3 . 1.317(3) ?
C2 F2 . 1.325(3) ?
O1 H1 . 0.72(3) ?
O2 H2 . 0.77(3) ?
F4 Sb1 . 1.9146(13) ?
F5 Sb1 . 1.9043(12) ?
F6 Sb1 . 1.8693(13) ?
F7 Sb1 . 1.8673(13) ?
F8 Sb1 . 1.8718(13) ?
F9 Sb1 . 1.8640(13) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 C2 F1 . . . . -133.1(2) ?
O2 C1 C2 F1 . . . . 49.0(3) ?
O1 C1 C2 F3 . . . . -11.6(3) ?
O2 C1 C2 F3 . . . . 170.6(2) ?
O1 C1 C2 F2 . . . . 107.9(2) ?
O2 C1 C2 F2 . . . . -69.9(2) ?
