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_7246414
_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 F8 O S'
_chemical_formula_sum            'C8 F8 O S'
_chemical_formula_weight         296.142
_chemical_name_common            'Pentafluorophenyl Trifluoroacetate'
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-15
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2022.10.14 svn.ra52d74a8 for OlexSys, GUI svn.r6611)
;
_audit_update_record
;
2022-10-20 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.3318(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.59344(9)
_cell_length_b                   16.8308(3)
_cell_length_c                   10.18927(16)
_cell_measurement_reflns_used    16685
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      36.4940
_cell_measurement_theta_min      3.1080
_cell_volume                     957.62(3)
_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      100.0(1)
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9704
_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      7.00 103.00   1.00   32.00    --   35.71  77.00  90.00   96
  2  \w     -2.00 108.00   1.00   32.00    --   35.71  19.00  30.00  110
  3  \w    -20.00  27.00   1.00   32.00    --   35.71 -99.00 -30.00   47
  4  \w     45.00 108.00   1.00   32.00    --   35.71-178.00-150.00   63
  5  \w     -3.00  24.00   1.00   32.00    --   35.71  96.00-115.53   27
  6  \w     17.00  45.00   1.00   32.00    --   35.71  57.00  60.00   28
  7  \w     50.00  93.00   1.00   32.00    --   35.71  57.00  60.00   43
  8  \w     62.00  92.00   1.00   32.00    --   35.71 178.00 150.00   30
  9  \w      5.00  44.00   1.00   32.00    --   35.71  81.00 -77.58   39
 10  \w     35.00  95.00   1.00   32.00    --   35.71-140.00  56.00   60
 11  \w    -20.00  54.00   1.00   32.00    --   35.71 -99.00 -90.00   74
 12  \w      6.00  89.00   1.00   32.00    --   35.71-129.00-130.00   83
 13  \w      7.00  62.00   1.00   32.00    --   35.71  77.00 -30.00   55
 14  \w      7.00  79.00   1.00   32.00    --   35.71  77.00-180.00   72
 15  \w    -35.00 104.00   1.00   32.00    --   35.71   0.00 -60.00  139
;
_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_av_R_equivalents  0.0188
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9704
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30116
_diffrn_reflns_point_group_measured_fraction_full 0.9994
_diffrn_reflns_point_group_measured_fraction_max 0.9704
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         36.71
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.460
_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    2.054
_exptl_crystal_description       cylindrically
_exptl_crystal_F_000             577.207
_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_size_max          0.629
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.243
_refine_diff_density_max         0.4906
_refine_diff_density_min         -0.5393
_refine_diff_density_rms         0.0461
_refine_ls_d_res_high            0.5945
_refine_ls_d_res_low             8.4154
_refine_ls_goodness_of_fit_ref   1.0546
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     163
_refine_ls_number_reflns         4626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0546
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          -0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0175P)^2^+0.1617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0509
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              -9
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              -7
_reflns_number_gt                4141
_reflns_number_total             4626
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2cp05909f2.cif
_cod_data_source_block           Pentafluorophenyl_Trifluoroacetate
_cod_depositor_comments
'Adding full bibliography for 7246414--7246415.cif.'
_cod_database_code               7246414
_olex2_refinement_description
;
;
_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:         PBE
   BASIS SET:      def2-TZVPP
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2022-10-15_10-44-45
;
_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
;