Spectroscopic and structural studies on phenyl and pentafluorophenyl trifluorothioacetate, and pentafluorophenyl trifluoroacetate, CF<sub>3</sub>C(O)SC<sub>6</sub>H<sub>5</sub>, CF<sub>3</sub>C(O)SC<sub>6</sub>F<sub>5</sub> and CF<sub>3</sub>C(O)OC<sub>6</sub>F<sub>5</sub>.
Cayón, Vanina M; Erben, Mauricio F.; Romano, Rosana M.; Stammler, Hans-Georg; Mitzel, Norbert W.; Della Védova, Carlos O; Physical chemistry chemical physics : PCCP 25 (2023) 9394–9403; doi:10.1039/d2cp05909f

data_7246415
_publ_section_title
;
 Spectroscopic and structural studies on phenyl and pentafluorophenyl
 trifluorothioacetate, and pentafluorophenyl trifluoroacetate,
 CF<sub>3</sub>C(O)SC<sub>6</sub>H<sub>5</sub>,
 CF<sub>3</sub>C(O)SC<sub>6</sub>F<sub>5</sub> and
 CF<sub>3</sub>C(O)OC<sub>6</sub>F<sub>5</sub>.
;
_journal_issue                   13
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              9394
_journal_page_last               9403
_journal_paper_doi               10.1039/d2cp05909f
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C8 H5 F3 O S'
_chemical_formula_sum            'C8 H5 F3 O S'
_chemical_formula_weight         206.190
_chemical_name_common            'Phenyl Trifluorothioacetate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2023-02-11
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2023.02.06 svn.rdd5efbe3 for OlexSys, GUI svn.r6716)
;
_audit_update_record
;
2023-02-12 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.277(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0609(5)
_cell_length_b                   5.4728(3)
_cell_length_c                   19.8700(12)
_cell_measurement_reflns_used    5070
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      26.0510
_cell_measurement_theta_min      2.5290
_cell_volume                     871.32(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 16.1901
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9943
_diffrn_measured_fraction_theta_max 0.9936
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -31.00  96.00   1.00    2.00    --   24.87   0.00 120.00  127
  2  \w     -4.00  94.00   1.00    2.00    --   24.87  77.00-150.00   98
  3  \w      4.00  93.00   1.00    2.00    --   24.87  38.00-180.00   89
  4  \w      6.00  82.00   1.00    2.00    --   24.87  57.00 -30.00   76
  5  \w     39.00  84.00   1.00    2.00    --   24.87-139.00 -85.00   45
  6  \w     -4.00  57.00   1.00    2.00    --   24.87  77.00  60.00   61
  7  \w    -43.00  46.00   1.00    2.00    --   24.87 -38.00   0.00   89
  8  \w    -44.00  48.00   1.00    2.00    --   24.87 -77.00 120.00   92
  9  \w    -20.00  55.00   1.00    2.00    --   24.87 -99.00 -30.00   75
 10  \w     48.00  80.00   1.00    2.00    --   24.87-130.00  88.00   32
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_Laue_measured_fraction_full 0.9943
_diffrn_reflns_Laue_measured_fraction_max 0.9936
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            2036
_diffrn_reflns_point_group_measured_fraction_full 0.9943
_diffrn_reflns_point_group_measured_fraction_max 0.9936
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
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            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       cylindrically
_exptl_crystal_F_000             416.856
_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.4435
_refine_diff_density_min         -0.3840
_refine_diff_density_rms         0.1001
_refine_ls_d_res_high            0.8094
_refine_ls_d_res_low             9.8754
_refine_ls_goodness_of_fit_ref   1.0419
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0419
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0911P)^2^+1.5482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1675
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              6
_reflns_limit_k_min              -6
_reflns_limit_l_max              24
_reflns_limit_l_min              -24
_reflns_number_gt                1745
_reflns_number_total             2036
_reflns_threshold_expression     I>=2u(I)
_twin_special_details
;
Component 2 rotated by 179.9418\% 
 around [1.00 -0.00 0.00] (reciprocal) or [1.00 -0.00 0.04] (direct)
;
_cod_data_source_file            d2cp05909f2.cif
_cod_data_source_block           Phenyl_Trifluorothioacetate
_cod_depositor_comments
'Adding full bibliography for 7246414--7246415.cif.'
_cod_database_code               7246415
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.708569
 0.291431
;
_olex2_refine_details
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron 
density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by
 employing cluster charges
or modelled using implicit solvation models, depending 
on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         R2SCAN
   BASIS SET:      def2-TZVPP
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2023-02-06_16-06-25
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;