Synthesis and quantum crystallographic evaluation of WYLID: YLID's red rival
Meurer, Florian; Schimpf, Maximilian; Hischa, Birgit; Hennig, Christoph; Rehbein, Julia; Kleemiss, Florian; Bodensteiner, Michael; Journal of Applied Crystallography 58 (2025) 678–687; doi:10.1107/S160057672500175X

data_2300763
_publ_section_title
;
 Synthesis and quantum crystallographic evaluation of WYLID: YLID's red
 rival
;
_journal_issue                   3
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              678
_journal_page_last               687
_journal_paper_doi               10.1107/S160057672500175X
_journal_volume                  58
_journal_year                    2025
_chemical_formula_moiety         'C20 H14 O3 S'
_chemical_formula_sum            'C20 H14 O3 S'
_chemical_formula_weight         334.398
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_Int_Tables_number      61
_atom_sites_solution_primary     dual
_audit_creation_date             2024-11-08
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.11.02 svn.r19aeb66f for OlexSys, GUI svn.r7078)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.47962(7)
_cell_length_b                   9.15557(4)
_cell_length_c                   23.33502(11)
_cell_measurement_reflns_used    115392
_cell_measurement_temperature    100.1(3)
_cell_measurement_theta_max      74.9850
_cell_measurement_theta_min      3.5570
_cell_volume                     3093.50(2)
_computing_cell_refinement       'CrysAlisPro 1.171.43.93a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.91a 64-bit (release 29-09-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.1(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9984
_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     21.00  92.00   0.50    0.25    --   62.61-129.00-113.00  142
  2  \w     28.00 101.00   0.50    0.25    --   62.61-142.00  74.00  146
  3  \w    -93.00 -21.00   0.50    0.25    --  -63.52 129.00 -40.00  144
  4  \w   -102.00 -23.00   0.50    0.25    --  -63.52 142.00 131.00  158
  5  \w   -112.00 -33.00   0.50    0.25    --  -73.68 142.00 131.00  158
  6  \w   -114.00 -62.00   0.50    0.25    --  -73.68-142.00  74.00  104
  7  \w   -103.00 -31.00   0.50    0.25    --  -73.68 129.00 -40.00  144
  8  \w     68.00 116.00   0.50    0.25    --   75.36 142.00 131.00   96
  9  \w     68.00 117.00   0.50    0.25    --   75.87 142.00 131.00   98
 10  \w     35.00 114.00   0.50    0.25    --   75.87-142.00  74.00  158
 11  \w     34.00 106.00   0.50    0.25    --   75.87-129.00-113.00  144
 12  \w   -115.00 -35.00   0.50    0.25    --  -76.46 142.00 131.00  160
 13  \w   -119.00 -71.00   0.50    0.25    --  -76.46-129.00-113.00   96
 14  \w   -106.00 -34.00   0.50    0.25    --  -76.46 129.00 -40.00  144
 15  \w   -117.00 -62.00   0.50    0.25    --  -76.46-142.00  74.00  110
 16  \w    -10.00  30.00   0.50    0.25    --   -6.00  88.00 -51.79   80
 17  \w    -46.00 -20.00   0.50    0.25    --  -10.00 139.00  -8.86   52
 18  \w     12.00  43.00   0.50    0.25    --   14.00  86.00  50.55   62
 19  \w     12.00  43.00   0.50    0.25    --   14.00  86.00-141.53   62
 20  \w     13.00  42.00   0.50    0.25    --   18.00  91.00   6.81   58
 21  \w     14.00  43.00   0.50    0.25    --   18.00  88.00 -90.43   58
 22  \w     16.00  43.00   0.50    0.25    --   18.00  85.00 -11.86   54
 23  \w     15.00  43.00   0.50    0.25    --   18.00  87.00  92.51   56
 24  \w     13.00  43.00   0.50    0.25    --   18.00  90.00 163.81   60
 25  \w    -32.00   2.00   0.50    0.25    --  -18.00 106.00-141.20   68
 26  \w     28.00  59.00   0.50    0.25    --   22.00  73.00 -90.39   62
 27  \w     25.00  57.00   0.50    0.25    --   22.00  77.00-113.79   64
 28  \w     31.00  62.00   0.50    0.25    --   26.00  75.00  93.07   62
 29  \w     31.00  62.00   0.50    0.25    --   26.00  75.00   6.28   62
 30  \w     33.00  64.00   0.50    0.25    --   26.00  71.00  58.48   62
 31  \w     31.00  62.00   0.50    0.25    --   26.00  75.00-174.04   62
 32  \w     33.00  64.00   0.50    0.25    --   26.00  71.00 149.45   62
 33  \w     33.00  64.00   0.50    0.25    --   26.00  71.00  -4.95   62
 34  \w     36.00  67.00   0.50    0.25    --   30.00  72.00 -30.83   62
 35  \w     37.00  68.00   0.50    0.25    --   30.00  71.00 174.34   62
 36  \w     37.00  68.00   0.50    0.25    --   30.00  70.00-107.21   62
 37  \w     36.00  67.00   0.50    0.25    --   30.00  72.00 104.30   62
 38  \w     37.00  68.00   0.50    0.25    --   30.00  71.00-122.05   62
 39  \w     34.00  66.00   0.50    0.25    --   30.00  76.00 -68.38   64
 40  \w     41.00  72.00   0.50    0.25    --   34.00  71.00 -65.45   62
 41  \w     39.00  70.00   0.50    0.25    --   34.00  75.00   5.21   62
 42  \w     38.00  70.00   0.50    0.25    --   34.00  76.00 -96.21   64
 43  \w     37.00  69.00   0.50    0.25    --   34.00  77.00  53.62   64
 44  \w     42.00  74.00   0.50    0.25    --   34.00  66.00  93.09   64
 45  \w     42.00  73.00   0.50    0.25    --   34.00  69.00-166.05   62
 46  \w     39.00  70.00   0.50    0.25    --   34.00  75.00 117.94   62
 47  \w     38.00  70.00   0.50    0.25    --   34.00  76.00  19.79   64
 48  \w    -73.00 -42.00   0.50    0.25    --  -34.00 -67.00-167.31   62
 49  \w     44.00  75.00   0.50    0.25    --   38.00  72.00-124.76   62
 50  \w     44.00  75.00   0.50    0.25    --   38.00  73.00 -87.70   62
 51  \w     46.00  77.00   0.50    0.25    --   38.00  67.00-176.27   62
 52  \w     46.00  77.00   0.50    0.25    --   38.00  67.00 -52.22   62
 53  \w     44.00  75.00   0.50    0.25    --   38.00  72.00  -6.50   62
 54  \w     46.00  77.00   0.50    0.25    --   38.00  68.00-131.63   62
 55  \w     45.00  76.00   0.50    0.25    --   38.00  70.00  30.01   62
 56  \w    -74.00 -42.00   0.50    0.25    --  -38.00 -75.00 -73.42   64
 57  \w     43.00  75.00   0.50    0.25    --   38.00  74.00 139.10   64
 58  \w     44.00  75.00   0.50    0.25    --   38.00  73.00 118.85   62
 59  \w     44.00  75.00   0.50    0.25    --   38.00  72.00  42.09   62
 60  \w     46.00  77.00   0.50    0.25    --   38.00  67.00  30.27   62
 61  \w     50.00  81.00   0.50    0.25    --   42.00  68.00 102.27   62
 62  \w     50.00  81.00   0.50    0.25    --   42.00  68.00   7.21   62
 63  \w     50.00  81.00   0.50    0.25    --   42.00  69.00-155.39   62
 64  \w     48.00  79.00   0.50    0.25    --   42.00  73.00 -33.31   62
 65  \w     50.00  81.00   0.50    0.25    --   42.00  69.00 -82.85   62
 66  \w     50.00  81.00   0.50    0.25    --   42.00  68.00-122.82   62
 67  \w     50.00  81.00   0.50    0.25    --   42.00  69.00 -15.87   62
 68  \w     54.00  85.00   0.50    0.25    --   46.00  68.00 162.78   62
 69  \w     54.00  85.00   0.50    0.25    --   46.00  68.00 -23.25   62
 70  \w     55.00  87.00   0.50    0.25    --   46.00  63.00  37.27   64
 71  \w     53.00  84.00   0.50    0.25    --   46.00  70.00-176.13   62
 72  \w     56.00  87.00   0.50    0.25    --   50.00  72.00 -54.23   62
 73  \w    -91.00 -59.00   0.50    0.25    --  -50.00 -62.00-108.93   64
 74  \w    -90.00 -58.00   0.50    0.25    --  -50.00 -65.00 -82.80   64
 75  \w     59.00  90.00   0.50    0.25    --   50.00  65.00   6.52   62
 76  \w     56.00  87.00   0.50    0.25    --   50.00  72.00 131.92   62
 77  \w     63.00  95.00   0.50    0.25    --   54.00  64.00 177.57   64
 78  \w     61.00  92.00   0.50    0.25    --   54.00  70.00-160.89   62
 79  \w     60.00  91.00   0.50    0.25    --   54.00  72.00  81.03   62
 80  \w    -95.00 -63.00   0.50    0.25    --  -54.00 -61.00 -52.41   64
 81  \w     61.00  92.00   0.50    0.25    --   54.00  70.00-104.51   62
 82  \w     63.00  95.00   0.50    0.25    --   54.00  63.00 158.63   64
 83  \w     63.00  95.00   0.50    0.25    --   54.00  64.00-139.95   64
 84  \w    -91.00 -59.00   0.50    0.25    --  -54.00 -73.00-161.36   64
 85  \w     67.00  99.00   0.50    0.25    --   58.00  63.00-124.61   64
 86  \w     66.00  97.00   0.50    0.25    --   58.00  69.00 107.64   62
 87  \w     66.00  97.00   0.50    0.25    --   58.00  69.00 -52.32   62
 88  \w     64.00  95.00   0.50    0.25    --   58.00  73.00-123.65   62
 89  \w     64.00  95.00   0.50    0.25    --   58.00  72.00  -0.08   62
 90  \w     67.00  99.00   0.50    0.25    --   58.00  62.00  60.03   64
 91  \w     66.00  97.00   0.50    0.25    --   58.00  69.00  66.18   62
 92  \w   -104.00 -71.00   0.50    0.25    --  -62.00 -60.00 170.67   66
 93  \w     69.00 100.00   0.50    0.25    --   62.00  70.00-130.25   62
 94  \w     68.00  99.00   0.50    0.25    --   62.00  72.00 118.86   62
 95  \w     70.00 101.00   0.50    0.25    --   62.00  69.00  53.90   62
 96  \w     69.00 100.00   0.50    0.25    --   62.00  70.00 157.23   62
 97  \w   -103.00 -71.00   0.50    0.25    --  -62.00 -62.00 -70.98   64
 98  \w     69.00 100.00   0.50    0.25    --   62.00  71.00  70.62   62
 99  \w     69.00 100.00   0.50    0.25    --   62.00  71.00-101.15   62
100  \w     70.00 101.00   0.50    0.25    --   62.00  69.00 139.89   62
101  \w   -104.00 -71.00   0.50    0.25    --  -62.00 -60.00-174.36   66
102  \w     25.00 100.00   0.50    0.25    --   62.61   0.00 -30.00  150
103  \w     25.00  71.00   0.50    0.25    --   62.61 -95.00  90.00   92
104  \w     25.00  71.00   0.50    0.25    --   62.61 -95.00 -30.00   92
105  \w     21.00  89.00   0.50    0.25    --   62.61-125.00 -60.00  136
106  \w     21.00  89.00   0.50    0.25    --   62.61-125.00 -60.00  136
107  \w   -101.00 -26.00   0.50    0.25    --  -63.52   0.00-120.00  150
108  \w   -101.00 -26.00   0.50    0.25    --  -63.52   0.00-120.00  150
109  \w    -90.00 -22.00   0.50    0.25    --  -63.52 125.00  90.00  136
110  \w   -107.00 -75.00   0.50    0.25    --  -66.00 -61.00-101.15   64
111  \w     75.00 107.00   0.50    0.25    --   70.00  74.00  10.57   64
112  \w     75.00 107.00   0.50    0.25    --   70.00  74.00 -26.75   64
113  \w   -107.00 -76.00   0.50    0.25    --  -70.00 -72.00 -90.49   62
114  \w   -107.00 -76.00   0.50    0.25    --  -70.00 -72.00 -59.89   62
115  \w   -108.00 -77.00   0.50    0.25    --  -70.00 -71.00 -36.62   62
116  \w     75.00 107.00   0.50    0.25    --   70.00  74.00  18.21   64
117  \w   -106.00 -74.00   0.50    0.25    --  -70.00 -75.00 146.96   64
118  \w   -106.00 -75.00   0.50    0.25    --  -70.00 -74.00   1.64   62
119  \w     75.00 107.00   0.50    0.25    --   70.00  74.00   3.06   64
120  \w   -100.00 -32.00   0.50    0.25    --  -73.68 125.00 -60.00  136
121  \w   -100.00 -32.00   0.50    0.25    --  -73.68 125.00  60.00  136
122  \w   -111.00 -36.00   0.50    0.25    --  -73.68   0.00  60.00  150
123  \w   -100.00 -32.00   0.50    0.25    --  -73.68 125.00 -60.00  136
124  \w   -100.00 -32.00   0.50    0.25    --  -73.68 125.00-180.00  136
125  \w   -110.00 -78.00   0.50    0.25    --  -74.00 -75.00 133.17   64
126  \w   -110.00 -78.00   0.50    0.25    --  -74.00 -75.00  92.94   64
127  \w   -114.00 -83.00   0.50    0.25    --  -74.00 -64.00-117.70   62
128  \w   -114.00 -83.00   0.50    0.25    --  -74.00 -64.00  62.08   62
129  \w   -110.00 -79.00   0.50    0.25    --  -74.00 -74.00-101.51   62
130  \w   -114.00 -82.00   0.50    0.25    --  -74.00 -65.00 162.94   64
131  \w   -120.00 -87.00   0.50    0.25    --  -74.00 -41.00  37.88   66
132  \w   -113.00 -80.00   0.50    0.25    --  -78.00 -78.00-140.99   66
133  \w   -105.00 -79.00   0.50    0.25    --  -78.00 -80.00 172.90   52
134  \w   -108.00 -82.00   0.50    0.25    --  -78.25 -86.00  12.19   52
135  \w   -113.00 -88.00   0.50    0.25    --  -78.25 -85.00 125.24   50
136  \w   -117.00 -90.00   0.50    0.25    --  -78.25 -62.00-121.44   54
137  \w   -118.00 -90.00   0.50    0.25    --  -78.25 -58.00-152.00   56
138  \w   -120.00 -88.00   0.50    0.25    --  -78.25 -60.00 -34.40   64
139  \w   -109.00 -57.00   0.50    0.25    --  -78.25 130.00 114.37  104
140  \w   -113.00 -87.00   0.50    0.25    --  -78.25 -63.00-140.79   52
141  \w   -120.00 -95.00   0.50    0.25    --  -78.25 -58.00 145.27   50
142  \w   -110.00 -83.00   0.50    0.25    --  -78.25 -75.00 -86.62   54
143  \w   -117.00 -89.00   0.50    0.25    --  -78.25 -62.00 174.00   56
144  \w   -105.00 -79.00   0.50    0.25    --  -78.25 -89.00  46.34   52
145  \w    -78.00 -51.00   0.50    0.25    --  -78.25 125.00 -84.45   54
146  \w   -113.00 -80.00   0.50    0.25    --  -78.25 -79.00 -46.80   66
147  \w    -78.00 -38.00   0.50    0.25    --  -78.25 113.00  83.35   80
148  \w    -63.00 -37.00   0.50    0.25    --  -78.25  58.00 144.97   52
149  \w   -110.00 -84.00   0.50    0.25    --  -78.25 -75.00 -66.39   52
150  \w    -78.00 -52.00   0.50    0.25    --  -78.25 119.00-167.69   52
151  \w   -106.00 -80.00   0.50    0.25    --  -78.25 -81.00-159.09   52
152  \w    -75.00 -49.00   0.50    0.25    --  -78.25 136.00  -2.33   52
153  \w   -113.00 -83.00   0.50    0.25    --  -78.25 136.00  -2.33   60
154  \w    -65.00 -40.00   0.50    0.25    --  -78.25 114.00  63.80   50
155  \w    -95.00 -70.00   0.50    0.25    --  -78.25 114.00  63.80   50
156  \w   -106.00 -80.00   0.50    0.25    --  -78.25 -80.00  81.17   52
157  \w    -64.00 -37.00   0.50    0.25    --  -78.25 133.00-171.77   54
158  \w    -65.00 -39.00   0.50    0.25    --  -78.25 130.00 -82.15   52
159  \w   -106.00 -80.00   0.50    0.25    --  -78.25 -79.00-111.16   52
160  \w   -108.00 -81.00   0.50    0.25    --  -78.25 130.00 -82.15   54
161  \w   -106.00 -79.00   0.50    0.25    --  -78.25 -82.00 137.87   54
162  \w   -111.00 -85.00   0.50    0.25    --  -78.25 -85.00  73.10   52
163  \w   -119.00 -87.00   0.50    0.25    --  -78.25 -61.00  66.01   64
164  \w   -107.00 -80.00   0.50    0.25    --  -78.25 -80.00-152.02   54
165  \w   -121.00 -94.00   0.50    0.25    --  -78.25 -55.00 103.01   54
166  \w    -65.00 -40.00   0.50    0.25    --  -78.25 101.00 -39.78   50
167  \w   -105.00 -79.00   0.50    0.25    --  -78.25 -82.00 124.99   52
168  \w   -113.00 -87.00   0.50    0.25    --  -78.25 -64.00   3.01   52
169  \w   -115.00 -86.00   0.50    0.25    --  -78.25 -72.00  85.90   58
170  \w   -112.00 -86.00   0.50    0.25    --  -78.25 -75.00  32.73   52
171  \w   -115.00 -84.00   0.50    0.25    --  -78.25 -72.00 141.56   62
172  \w   -112.00 -86.00   0.50    0.25    --  -78.25 -66.00 -87.52   52
173  \w   -107.00 -80.00   0.50    0.25    --  -78.25 -81.00 -30.72   54
174  \w    -84.00 -37.00   0.50    0.25    --  -78.25 129.00 107.75   94
175  \w   -107.00 -78.00   0.50    0.25    --  -78.25 133.00-171.77   58
176  \w   -110.00 -81.00   0.50    0.25    --  -78.25 -77.00 104.34   58
177  \w    -84.00 -46.00   0.50    0.25    --  -78.25 140.00 -19.92   76
178  \w    -79.00 -41.00   0.50    0.25    --  -78.25 118.00  25.98   76
179  \w    -66.00 -41.00   0.50    0.25    --  -78.25  60.00-143.39   50
180  \w   -110.00 -83.00   0.50    0.25    --  -78.25 -75.00  49.10   54
181  \w    -87.00 -38.00   0.50    0.25    --  -78.25 122.00  37.58   98
182  \w    -71.00 -45.00   0.50    0.25    --  -78.25 127.00-113.48   52
183  \w   -111.00 -85.00   0.50    0.25    --  -78.25 -71.00  47.62   52
184  \w   -107.00 -77.00   0.50    0.25    --  -78.25 127.00-113.48   60
185  \w   -109.00 -42.00   0.50    0.25    --  -78.25 130.00  81.11  134
186  \w     41.00  82.00   0.50    0.25    --   79.75  -4.00 -25.13   82
187  \w     46.00  97.00   0.50    0.25    --   79.75-116.00 -15.93  102
188  \w     39.00 111.00   0.50    0.25    --   79.75-131.00  79.22  144
189  \w     78.00 104.00   0.50    0.25    --   79.75  26.00 -33.80   52
190  \w     84.00 110.00   0.50    0.25    --   79.75-129.00-121.44   52
191  \w     37.00  79.00   0.50    0.25    --   79.75-129.00-121.44   84
192  \w     40.00  80.00   0.50    0.25    --   79.75  -4.00 -95.19   80
193  \w    101.00 126.00   0.50    0.25    --   79.75  18.00 124.40   50
194  \w     42.00  97.00   0.50    0.25    --   79.75-124.00  48.96  110
195  \w     42.00 105.00   0.50    0.25    --   79.75-123.00-103.09  126
196  \w     55.00 114.00   0.50    0.25    --   79.75   3.00  38.68  118
197  \w     68.00 117.00   0.50    0.25    --   79.75  24.00  51.72   98
198  \w     41.00  81.00   0.50    0.25    --   79.75  -4.00  20.67   80
199  \w     64.00 125.00   0.50    0.25    --   79.75  14.00-112.00  122
200  \w     51.00  77.00   0.50    0.25    --   79.75-116.00 -47.90   52
201  \w     46.00  83.00   0.50    0.25    --   79.75  -4.00-144.61   74
202  \w     43.00 117.00   0.50    0.25    --   79.75   1.00 139.94  148
203  \w     68.00 125.00   0.50    0.25    --   79.75  17.00  28.42  114
204  \w     82.00 111.00   0.50    0.25    --   79.75-132.00 -33.27   58
205  \w     38.00  64.00   0.50    0.25    --   79.75-132.00 -33.27   52
206  \w     73.00 102.00   0.50    0.25    --   79.75  24.00 -53.65   58
207  \w     53.00  80.00   0.50    0.25    --   79.75-111.00 -74.57   54
208  \w     70.00 108.00   0.50    0.25    --   79.75   7.00-168.00   76
209  \w     47.00  85.00   0.50    0.25    --   79.75  18.00 124.40   76
210  \w     68.00 115.00   0.50    0.25    --   79.75  11.00 -45.01   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0428815000
_diffrn_orient_matrix_UB_12      0.1489822000
_diffrn_orient_matrix_UB_13      0.0152727000
_diffrn_orient_matrix_UB_21      0.0151737000
_diffrn_orient_matrix_UB_22      0.0317941000
_diffrn_orient_matrix_UB_23      -0.0641555000
_diffrn_orient_matrix_UB_31      -0.0961746000
_diffrn_orient_matrix_UB_32      0.0714143000
_diffrn_orient_matrix_UB_33      -0.0032988000
_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  0.0269
_diffrn_reflns_av_unetI/netI     0.0048
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9984
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            187273
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9984
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         75.21
_diffrn_reflns_theta_min         3.79
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.989
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.93a (Rigaku Oxford Diffraction, 2023)
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 red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       block
_exptl_crystal_F_000             1399.089
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.079
_refine_diff_density_max         0.0622
_refine_diff_density_min         -0.1047
_refine_diff_density_rms         0.0164
_refine_ls_d_res_high            0.7973
_refine_ls_d_res_low             11.6675
_refine_ls_goodness_of_fit_ref   1.0969
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     345
_refine_ls_number_reflns         3187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0969
_refine_ls_R_factor_all          0.0089
_refine_ls_R_factor_gt           0.0086
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0080P)^2^+0.1323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0193
_refine_ls_wR_factor_ref         0.0194
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                3130
_reflns_number_total             3187
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            pl5048.cif
_cod_data_source_block           Ylidanhydrate-CuKaDW
_cod_depositor_comments
'Adding full bibliography for 2300759--2300765.cif.'
_cod_original_cell_volume        3093.50(3)
_cod_database_code               2300763
_chemical_oxdiff_formula         'S O3 C20 H14'
_diffrn_oxdiff_ac3_digest_hkl    417f25d7eb1776d14c485cbcfeeaf969da3d5f
_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:         R2SCAN
   BASIS SET:      def2-TZVP
   CHARGE:         0
   MULTIPLICITY:   1
   SOLVATION:      Toluene
   DATE:           2024-10-17_14-15-17
;
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.621
_oxdiff_exptl_absorpt_empirical_full_min 0.732