Basis set dependence of S[double bond, length as m-dash]O stretching frequencies and its consequences for IR and VCD spectra predictions.
Scholten, Kevin; Engelage, Elric; Merten, Christian; Physical chemistry chemical physics : PCCP 22 (2020) 27979–27986; doi:10.1039/d0cp05420h

data_7241704
_publ_section_title
;
 Basis set dependence of S[double bond, length as m-dash]O stretching
 frequencies and its consequences for IR and VCD spectra predictions.
;
_journal_issue                   48
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              27979
_journal_page_last               27986
_journal_paper_doi               10.1039/d0cp05420h
_journal_volume                  22
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_sum            'C12 H17 N O2 S'
_chemical_formula_weight         239.32
_chemical_name_systematic        (S)-2-Isopropyl-1-tosylaziridine
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-05 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.27149(10)
_cell_length_b                   13.8374(3)
_cell_length_c                   14.1502(2)
_cell_measurement_reflns_used    2170
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      66.5
_cell_measurement_theta_min      4.5
_cell_volume                     1227.97(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics
;
 Diamond 4 - Crystal and Molecular Structure Visualization
  Crystal Impact - Dr. H. Putz & Dr. K. Brandenburg GbR, 
  Kreuzherrenstr. 102, 53227 Bonn, Germany
  http://www.crystalimpact.com/diamond
 Mercury CSD 2.0 - New Features for the Visualization 
 and Investigation of Crystal Structures
  C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington, P. McCabe,
  E. Pidcock, 
  L. Rodriguez-Monge, R. Taylor, J. van de Streek and P. A. Wood, 
  J. Appl. Cryst., 41, 466-470, 2008
;
_computing_publication_material
'WinGX L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
;
 shelXT  G. M. Sheldrick, Acta Crystallogr., Sect. A: Found. Crystallogr.,
 2008, 64, 112-122.
 shelXle C. B. Huebschle, G. M. Sheldrick and B. Dittrich J. Appl. Cryst.
  (2011). 44, 1281-1284
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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     27.00  55.00   0.25    0.20    --   47.45  77.00  90.00  112
  2  \w     29.00  59.00   0.25    0.20    --   47.45  77.00 150.00  120
  3  \w     71.00 102.00   0.25    0.20    --   47.45  77.00 150.00  124
  4  \w     84.00 111.00   0.25    0.20    --   47.45  77.00  90.00  108
  5  \w    137.00 163.00   0.25    0.90    --  105.24  84.00  12.00  104
  6  \w    113.00 177.00   0.25    0.90    --  105.24  61.00 -30.00  256
  7  \w    132.00 177.00   0.25    0.90    --  105.24  30.00-150.00  180
  8  \w     97.00 136.00   0.25    0.90    --  105.24  15.00 -60.00  156
  9  \w    105.00 153.00   0.25    0.90    --  105.24  45.00   0.00  192
 10  \w     96.00 133.00   0.25    0.90    --  105.24  61.00  90.00  148
 11  \w     96.00 167.00   0.25    0.90    --  105.24  45.00  60.00  284
 12  \w    144.00 170.00   0.25    0.90    --  105.24  15.00 164.95  104
 13  \w     92.00 138.00   0.25    0.90    --  105.24  15.00 164.95  184
 14  \w     83.00 171.00   0.25    0.90    --  105.24  77.00  60.00  352
 15  \w     85.00 129.00   0.25    0.90    --  105.24  77.00 -60.00  176
 16  \w     91.00 132.00   0.25    0.90    --  105.24  61.00-180.00  164
 17  \w     46.00  72.00   0.25    0.20    --   47.45  77.00-180.00  104
 18  \w     34.00  99.00   0.25    0.20    --   47.45  57.00-120.00  260
 19  \w     27.00  66.00   0.25    0.20    --   47.45  77.00   0.00  156
 20  \w     26.00  57.00   0.25    0.20    --   47.45  77.00 120.00  124
 21  \w    -33.00  19.00   0.25    0.20    --  -47.45  84.00  12.00  208
 22  \w    -73.00 -36.00   0.25    0.20    --  -47.45  84.00  12.00  148
 23  \w     33.00  63.00   0.25    0.90    --  105.24 -61.00 -60.00  120
 24  \w     35.00 106.00   0.25    0.90    --  105.24 -94.00   0.00  284
 25  \w     66.00 106.00   0.25    0.90    --  105.24 -94.00 120.00  160
 26  \w     36.00 110.00   0.25    0.90    --  105.24-125.00 150.00  296
 27  \w    -21.00  42.00   0.25    0.20    --   47.45 -84.00-107.00  252
 28  \w     41.00 111.00   0.25    0.90    --  105.24-125.00-120.00  280
 29  \w     33.00  75.00   0.25    0.90    --  105.24 -62.00 -97.34  168
 30  \w     33.00 119.00   0.25    0.90    --  105.24 -84.00-107.00  344
 31  \w    -73.00 -47.00   0.25    0.90    --  -86.25  84.00  12.00  104
 32  \w   -108.00 -69.00   0.25    0.90    --  -86.25 -63.00 140.75  156
 33  \w    -87.00 -62.00   0.25    0.90    --  -86.25 -79.00 129.46  100
 34  \w    -89.00 -63.00   0.25    0.90    --  -86.25 -77.00  90.00  104
 35  \w    -92.00 -63.00   0.25    0.90    --  -86.25 -77.00 150.00  116
 36  \w   -105.00 -65.00   0.25    0.90    --  -86.25 -73.00  72.43  160
 37  \w    -90.00 -65.00   0.25    0.90    --  -86.25 -77.00  30.00  100
 38  \w    -94.00 -68.00   0.25    0.90    --  -86.25 -67.00  23.57  104
 39  \w    -90.00 -64.00   0.25    0.90    --  -86.25 -77.00   0.00  104
 40  \w    -80.00 -25.00   0.25    0.20    --  -47.45 -77.00   0.00  220
 41  \w   -102.00 -76.00   0.25    0.90    --  -86.25 -61.00 150.00  104
 42  \w   -103.00 -65.00   0.25    0.90    --  -86.25 -73.00 178.81  152
 43  \w   -144.00-117.00   0.25    0.90    --  -86.25 -77.00 150.00  108
 44  \w   -155.00-117.00   0.25    0.90    --  -86.25 -73.00 178.81  152
 45  \w   -119.00 -83.00   0.25    0.20    --  -47.45 -77.00   0.00  144
 46  \w   -117.00 -91.00   0.25    0.20    --  -47.45-125.00 -30.00  104
 47  \w   -128.00-102.00   0.25    0.90    --  -86.25 -84.00-107.00  104
 48  \w   -104.00 -65.00   0.25    0.90    --  -86.25 -77.00 -30.00  156
 49  \w   -108.00 -70.00   0.25    0.90    --  -86.25 -60.00  10.06  152
 50  \w   -148.00-122.00   0.25    0.90    --  -86.25 -77.00 -30.00  104
 51  \w   -158.00-119.00   0.25    0.90    --  -86.25 -77.00   0.00  156
 52  \w   -158.00-122.75   0.25    0.90    --  -86.25 -30.00 -60.00  141
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1460228000
_diffrn_orient_matrix_UB_12      -0.0024737000
_diffrn_orient_matrix_UB_13      -0.0875740000
_diffrn_orient_matrix_UB_21      -0.1587050000
_diffrn_orient_matrix_UB_22      -0.0677910000
_diffrn_orient_matrix_UB_23      -0.0500939000
_diffrn_orient_matrix_UB_31      -0.1177669000
_diffrn_orient_matrix_UB_32      0.0883079000
_diffrn_orient_matrix_UB_33      -0.0409839000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17363
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.489
_diffrn_reflns_theta_max         66.489
_diffrn_reflns_theta_min         4.469
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.228
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       'cut needle'
_exptl_crystal_F_000             512
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Crystallized from diethylether at -20\%C'
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.141
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Flack x determined using 846 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0555P)^2^+0.1743P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0840
_reflns_Friedel_coverage         0.694
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2108
_reflns_number_total             2170
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cp05420h2.cif
_cod_data_source_block           oc2m-ks-unla_cu
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7241704.cif.
;
_cod_database_code               7241704
_shelx_shelxl_version_number     2018/3
_oxdiff_exptl_absorpt_empirical_full_min 0.474
_oxdiff_exptl_absorpt_empirical_full_max 2.581
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              66529