# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Pentafluorophenyl_Trifluoroacetate
_database_code_depnum_ccdc_archive 'CCDC 2213936'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;Bielefeld University
Germany
;
_audit_update_record             
;
2022-10-20 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;
_audit_creation_date             2022-10-15
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2022.10.14 svn.ra52d74a8 for OlexSys, GUI svn.r6611)
;
_chemical_name_common            'Pentafluorophenyl Trifluoroacetate'
_chemical_formula_moiety         'C8 F8 O S'
_chemical_formula_sum            'C8 F8 O S'
_chemical_formula_weight         296.142
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00310 0.00160 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
F 0.01760 0.01030 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
O 0.01080 0.00610 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
S 0.12480 0.12450 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   5.59344(9)
_cell_length_b                   16.8308(3)
_cell_length_c                   10.18927(16)
_cell_angle_alpha                90
_cell_angle_beta                 93.3318(15)
_cell_angle_gamma                90
_cell_volume                     957.62(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16685
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      36.4940
_cell_measurement_theta_min      3.1080
_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
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.2999
0 2 1 0.1300
0 -1 -1 0.1300
0 1 1 0.1300
0 -1 0 0.1300
0 -2 -1 0.1300
0 1 1 0.1300
1 0 0 0.2999
0 -1 -1 0.1300
0 1 0 0.1300
0 11 -13 0.1213
0 -11 13 0.1213
0 23 -2 0.1279
0 -23 2 0.1279

_exptl_crystal_size_max          0.629
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.243
_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
_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  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.00 103.00   1.00   32.00    --   35.71  77.00  90.00   96
  2  ω     -2.00 108.00   1.00   32.00    --   35.71  19.00  30.00  110
  3  ω    -20.00  27.00   1.00   32.00    --   35.71 -99.00 -30.00   47
  4  ω     45.00 108.00   1.00   32.00    --   35.71-178.00-150.00   63
  5  ω     -3.00  24.00   1.00   32.00    --   35.71  96.00-115.53   27
  6  ω     17.00  45.00   1.00   32.00    --   35.71  57.00  60.00   28
  7  ω     50.00  93.00   1.00   32.00    --   35.71  57.00  60.00   43
  8  ω     62.00  92.00   1.00   32.00    --   35.71 178.00 150.00   30
  9  ω      5.00  44.00   1.00   32.00    --   35.71  81.00 -77.58   39
 10  ω     35.00  95.00   1.00   32.00    --   35.71-140.00  56.00   60
 11  ω    -20.00  54.00   1.00   32.00    --   35.71 -99.00 -90.00   74
 12  ω      6.00  89.00   1.00   32.00    --   35.71-129.00-130.00   83
 13  ω      7.00  62.00   1.00   32.00    --   35.71  77.00 -30.00   55
 14  ω      7.00  79.00   1.00   32.00    --   35.71  77.00-180.00   72
 15  ω    -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       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_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)
_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)'
_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_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0221
_refine_ls_restrained_S_all      1.0546
_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/[σ²(Fo²)+(0.0175P)²+0.1617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0509
_refine_special_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-TZVPPD
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2022-10-03_10-29-06

;
_olex2_refinement_description    
;
;
_atom_sites_solution_primary     dual
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
S1 S 0.12229(3) 0.460439(9) 0.229527(14) 0.02201(3) Uani 1.000000 .
F1 F 0.37938(9) 0.66438(2) 0.18364(4) 0.03136(9) Uani 1.000000 .
F2 F 0.51435(15) 0.58121(3) 0.04972(6) 0.0644(2) Uani 1.000000 .
F3 F 0.13403(13) 0.59340(4) 0.06766(6) 0.0648(2) Uani 1.000000 .
F4 F 0.56529(8) 0.36009(2) 0.23696(4) 0.02697(8) Uani 1.000000 .
F5 F 0.71026(7) 0.25306(2) 0.42203(4) 0.02658(8) Uani 1.000000 .
F6 F 0.44876(8) 0.22848(2) 0.63287(4) 0.02717(8) Uani 1.000000 .
F7 F 0.04182(8) 0.31516(3) 0.66316(4) 0.03033(9) Uani 1.000000 .
F8 F -0.10318(7) 0.42169(2) 0.48066(4) 0.02490(8) Uani 1.000000 .
O1 O 0.52859(9) 0.52903(3) 0.32063(5) 0.02756(10) Uani 1.000000 .
C1 C 0.36168(11) 0.52903(3) 0.24180(6) 0.02036(10) Uani 1.000000 .
C2 C 0.34551(14) 0.59321(4) 0.13299(6) 0.02836(13) Uani 1.000000 .
C3 C 0.22666(10) 0.39399(3) 0.35309(5) 0.01701(9) Uani 1.000000 .
C4 C 0.43480(10) 0.34964(3) 0.34052(5) 0.01817(9) Uani 1.000000 .
C5 C 0.51045(10) 0.29448(3) 0.43484(6) 0.01841(9) Uani 1.000000 .
C6 C 0.37715(10) 0.28224(3) 0.54401(5) 0.01877(9) Uani 1.000000 .
C7 C 0.17029(10) 0.32594(3) 0.55881(5) 0.01961(9) Uani 1.000000 .
C8 C 0.09748(9) 0.38132(3) 0.46397(5) 0.01775(9) Uani 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.7670(6) . ?
S1 C3 1.7582(6) . ?
F1 C2 1.3137(8) . ?
F2 C2 1.3212(9) . ?
F3 C2 1.3232(9) . ?
F4 C4 1.3291(6) . ?
F5 C5 1.3301(7) . ?
F6 C6 1.3254(7) . ?
F7 C7 1.3299(7) . ?
F8 C8 1.3314(6) . ?
O1 C1 1.1957(7) . ?
C1 C2 1.5467(8) . ?
C3 C4 1.3951(8) . ?
C3 C8 1.3924(8) . ?
C4 C5 1.3847(8) . ?
C5 C6 1.3900(8) . ?
C6 C7 1.3867(8) . ?
C7 C8 1.3866(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 S1 C1 98.41(3) . . ?
O1 C1 S1 127.33(5) . . ?
C2 C1 S1 113.15(4) . . ?
C2 C1 O1 119.50(6) . . ?
F2 C2 F1 107.43(6) . . ?
F3 C2 F1 107.44(6) . . ?
F3 C2 F2 109.19(7) . . ?
C1 C2 F1 110.73(5) . . ?
C1 C2 F2 109.84(6) . . ?
C1 C2 F3 112.06(6) . . ?
C4 C3 S1 121.25(4) . . ?
C8 C3 S1 120.80(4) . . ?
C8 C3 C4 117.88(5) . . ?
C3 C4 F4 120.12(5) . . ?
C5 C4 F4 118.68(5) . . ?
C5 C4 C3 121.20(5) . . ?
C4 C5 F5 120.53(5) . . ?
C6 C5 F5 119.58(5) . . ?
C6 C5 C4 119.89(5) . . ?
C5 C6 F6 119.54(5) . . ?
C7 C6 F6 120.59(5) . . ?
C7 C6 C5 119.87(5) . . ?
C6 C7 F7 120.50(5) . . ?
C8 C7 F7 119.90(5) . . ?
C8 C7 C6 119.60(5) . . ?
C3 C8 F8 120.43(5) . . ?
C7 C8 F8 118.01(5) . . ?
C7 C8 C3 121.55(5) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 F1 132.03(5) . . . . ?
S1 C1 C2 F2 -109.47(6) . . . . ?
S1 C1 C2 F3 12.09(6) . . . . ?
S1 C3 C4 F4 3.50(5) . . . . ?
S1 C3 C4 C5 -176.79(4) . . . . ?
S1 C3 C8 F8 -2.56(5) . . . . ?
S1 C3 C8 C7 176.40(4) . . . . ?
F1 C2 C1 O1 -49.62(7) . . . . ?
F2 C2 C1 O1 68.88(7) . . . . ?
F3 C2 C1 O1 -169.56(6) . . . . ?
F4 C4 C3 C8 -179.44(5) . . . . ?
F4 C4 C5 F5 0.23(6) . . . . ?
F4 C4 C5 C6 -179.87(5) . . . . ?
F5 C5 C4 C3 -179.49(5) . . . . ?
F5 C5 C6 F6 -1.12(6) . . . . ?
F5 C5 C6 C7 179.18(5) . . . . ?
F6 C6 C5 C4 178.98(5) . . . . ?
F6 C6 C7 F7 0.70(6) . . . . ?
F6 C6 C7 C8 -179.37(5) . . . . ?
F7 C7 C6 C5 -179.61(5) . . . . ?
F7 C7 C8 F8 -0.70(6) . . . . ?
F7 C7 C8 C3 -179.68(5) . . . . ?
F8 C8 C3 C4 -179.64(5) . . . . ?
F8 C8 C7 C6 179.37(5) . . . . ?
C3 C4 C5 C6 0.41(6) . . . . ?
C3 C8 C7 C6 0.38(6) . . . . ?
C4 C5 C6 C7 -0.71(6) . . . . ?
C5 C6 C7 C8 0.32(6) . . . . ?


_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
;
_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Phenyl_Trifluorothioacetate
_database_code_depnum_ccdc_archive 'CCDC 2213937'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;Bielefeld University
Germany
;
_audit_update_record             
;
2023-02-12 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2023-02-11
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2023.02.06 svn.rdd5efbe3 for OlexSys, GUI svn.r6716)
;
_chemical_name_common            'Phenyl Trifluorothioacetate'
_chemical_formula_moiety         'C8 H5 F3 O S'
_chemical_formula_sum            'C8 H5 F3 O S'
_chemical_formula_weight         206.190
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
F 0.01756 0.01033 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
O 0.01085 0.00610 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
S 0.12485 0.12449 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   8.0609(5)
_cell_length_b                   5.4728(3)
_cell_length_c                   19.8700(12)
_cell_angle_alpha                90
_cell_angle_beta                 96.277(6)
_cell_angle_gamma                90
_cell_volume                     871.32(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5070
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      26.0510
_cell_measurement_theta_min      2.5290
_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
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.2999
0 -1 0 0.2999
1 0 1 0.1300
-1 0 -1 0.1300
1 0 0 0.1300
-1 0 0 0.1300
0 0 1 0.1300
0 0 -1 0.1300
1 0 -1 0.1300
-1 0 1 0.1300

_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_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
_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  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  96.00   1.00    2.00    --   24.87   0.00 120.00  127
  2  ω     -4.00  94.00   1.00    2.00    --   24.87  77.00-150.00   98
  3  ω      4.00  93.00   1.00    2.00    --   24.87  38.00-180.00   89
  4  ω      6.00  82.00   1.00    2.00    --   24.87  57.00 -30.00   76
  5  ω     39.00  84.00   1.00    2.00    --   24.87-139.00 -85.00   45
  6  ω     -4.00  57.00   1.00    2.00    --   24.87  77.00  60.00   61
  7  ω    -43.00  46.00   1.00    2.00    --   24.87 -38.00   0.00   89
  8  ω    -44.00  48.00   1.00    2.00    --   24.87 -77.00 120.00   92
  9  ω    -20.00  55.00   1.00    2.00    --   24.87 -99.00 -30.00   75
 10  ω     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       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_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)
_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)'
_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_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      1.0419
_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/[σ²(Fo²)+(0.0911P)²+1.5482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1675
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.708569
 0.291431
;
_atom_sites_solution_primary     dual
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
S1 S 0.17026(12) 0.62155(17) 0.39672(5) 0.0280(3) Uani 1.000000 .
F1 F 0.4102(3) 0.2661(5) 0.54205(12) 0.0443(6) Uani 1.000000 .
F2 F 0.2083(3) 0.5231(5) 0.53708(11) 0.0431(6) Uani 1.000000 .
F3 F 0.1591(3) 0.1482(4) 0.51084(12) 0.0442(6) Uani 1.000000 .
O1 O 0.3866(3) 0.2537(5) 0.40503(14) 0.0321(6) Uani 1.000000 .
C1 C 0.2918(4) 0.3788(6) 0.43240(18) 0.0231(7) Uani 1.000000 .
C2 C 0.2671(5) 0.3301(7) 0.50736(19) 0.0291(8) Uani 1.000000 .
C3 C 0.2195(4) 0.6074(6) 0.31192(17) 0.0204(7) Uani 1.000000 .
C4 C 0.3152(5) 0.7946(6) 0.28800(19) 0.0259(8) Uani 1.000000 .
H4 H 0.372(6) 0.934(9) 0.321(2) 0.043(13) Uiso 1.000000 .
C5 C 0.3474(5) 0.7914(6) 0.22090(19) 0.0261(8) Uani 1.000000 .
H5 H 0.419(6) 0.945(9) 0.200(2) 0.037(12) Uiso 1.000000 .
C6 C 0.2881(4) 0.6018(6) 0.17812(18) 0.0254(8) Uani 1.000000 .
H6 H 0.318(6) 0.600(8) 0.125(2) 0.034(11) Uiso 1.000000 .
C7 C 0.1915(5) 0.4149(6) 0.20268(18) 0.0257(8) Uani 1.000000 .
H7 H 0.143(7) 0.274(10) 0.171(3) 0.060(15) Uiso 1.000000 .
C8 C 0.1564(4) 0.4174(6) 0.26951(18) 0.0251(7) Uani 1.000000 .
H8 H 0.089(6) 0.268(10) 0.289(2) 0.047(13) Uiso 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.754(4) . ?
S1 C3 1.775(3) . ?
F1 C2 1.325(4) . ?
F2 C2 1.322(4) . ?
F3 C2 1.329(4) . ?
O1 C1 1.200(4) . ?
C1 C2 1.547(5) . ?
C3 C4 1.396(5) . ?
C3 C8 1.399(5) . ?
C4 H4 1.08(5) . ?
C4 C5 1.386(5) . ?
C5 H5 1.12(5) . ?
C5 C6 1.393(5) . ?
C6 H6 1.10(4) . ?
C6 C7 1.404(5) . ?
C7 H7 1.04(6) . ?
C7 C8 1.388(5) . ?
C8 H8 1.08(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 S1 C1 100.24(16) . . ?
O1 C1 S1 127.2(3) . . ?
C2 C1 S1 113.2(2) . . ?
C2 C1 O1 119.6(3) . . ?
F2 C2 F1 108.2(3) . . ?
F3 C2 F1 108.2(3) . . ?
F3 C2 F2 107.8(3) . . ?
C1 C2 F1 110.5(3) . . ?
C1 C2 F2 112.5(3) . . ?
C1 C2 F3 109.4(3) . . ?
C4 C3 S1 118.7(3) . . ?
C8 C3 S1 120.0(3) . . ?
C8 C3 C4 121.2(3) . . ?
H4 C4 C3 122(3) . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4 119(3) . . ?
H5 C5 C4 120(2) . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119(2) . . ?
H6 C6 C5 119(2) . . ?
C7 C6 C5 119.8(3) . . ?
C7 C6 H6 121(2) . . ?
H7 C7 C6 121(3) . . ?
C8 C7 C6 120.3(3) . . ?
C8 C7 H7 119(3) . . ?
C7 C8 C3 119.0(3) . . ?
H8 C8 C3 121(3) . . ?
H8 C8 C7 120(3) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 F1 -143.2(3) . . . . ?
S1 C1 C2 F2 -22.1(3) . . . . ?
S1 C1 C2 F3 97.8(3) . . . . ?
S1 C3 C4 C5 -176.9(3) . . . . ?
S1 C3 C8 C7 177.7(3) . . . . ?
F1 C2 C1 O1 37.1(4) . . . . ?
F2 C2 C1 O1 158.2(3) . . . . ?
F3 C2 C1 O1 -82.0(3) . . . . ?
C3 C4 C5 C6 -1.2(4) . . . . ?
C3 C8 C7 C6 -0.4(4) . . . . ?
C4 C5 C6 C7 1.4(4) . . . . ?
C5 C6 C7 C8 -0.6(4) . . . . ?


_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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.708569
2 0.291431

_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)
;
_vrf_PLAT921_Phenyl_Trifluorothioacetate 
;
PROBLEM: R1  in the CIF and FCF Differ by ...............     0.0052 Check 
RESPONSE: Caused by using aspherical scattering factors.
;
_vrf_PLAT922_Phenyl_Trifluorothioacetate 
;
PROBLEM: wR2 in the CIF and FCF Differ by ...............     0.0113 Check 
RESPONSE: Caused by using aspherical scattering factors.
;
# start Validation Reply Form
_vrf_PLAT992_Phenyl_Trifluorothioacetate 
;
PROBLEM: Repd & Actual _reflns_number_gt Values Differ by        263 Check 
RESPONSE: Caused by using reflections from both domains
of the twinned crystal.
;
_exptl_crystal_recrystallization_method 'From the Melt'
