Diastereoselective amidoboronate formation and transformation from a <i>rac</i> to a different <i>meso</i> amidoboronate <i>via</i> dynamic C-C bonds.
Harders, Patrick; Raeker, Tim; Pietsch, Lorenz; Näther, Christian; Hartke, Bernd; McConnell, Anna J.; Organic & biomolecular chemistry 23 (2025) 10174–10185; doi:10.1039/d5ob01479d

data_7160809
_publ_section_title
;
 Diastereoselective amidoboronate formation and transformation from a
 <i>rac</i> to a different <i>meso</i> amidoboronate <i>via</i> dynamic
 C-C bonds.
;
_journal_issue                   44
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              10174
_journal_page_last               10185
_journal_paper_doi               10.1039/d5ob01479d
_journal_volume                  23
_journal_year                    2025
_chemical_formula_moiety         'C20 H11 B Cl4 F N O3'
_chemical_formula_sum            'C20 H11 B Cl4 F N O3'
_chemical_formula_weight         484.91
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-30
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_audit_update_record
;
2025-01-08 deposited with the CCDC.	2025-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                81.7111(9)
_cell_angle_beta                 73.4913(9)
_cell_angle_gamma                83.7735(8)
_cell_formula_units_Z            2
_cell_length_a                   8.59214(9)
_cell_length_b                   10.16779(10)
_cell_length_c                   11.84606(13)
_cell_measurement_reflns_used    49580
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.8870
_cell_measurement_theta_min      3.8890
_cell_volume                     979.393(18)
_computing_cell_refinement       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.974
_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     44.00  75.00   0.50    0.60    --  117.50 -77.00-180.00   62
  2  \w     44.00  75.00   0.50    0.60    --  117.50 -77.00-150.00   62
  3  \w     44.00  75.00   0.50    0.60    --  117.50 -77.00 -90.00   62
  4  \w     44.00  75.00   0.50    0.60    --  117.50 -77.00 -30.00   62
  5  \w     44.00  75.00   0.50    0.60    --  117.50 -77.00   0.00   62
  6  \w     44.00  75.00   0.50    0.60    --  117.50 -77.00  30.00   62
  7  \w     44.00  75.00   0.50    0.60    --  117.50 -77.00  60.00   62
  8  \w     44.00  75.00   0.50    0.60    --  117.50 -77.00  90.00   62
  9  \w     45.00  73.00   0.50    0.60    --  117.50 -77.00 120.00   56
 10  \w     44.00  75.00   0.50    0.60    --  117.50 -77.00 150.00   62
 11  \w     18.00  75.00   0.50    0.15    --   42.22 -99.00  90.00  114
 12  \w     46.00 101.00   0.50    0.60    --  117.50-125.00 150.00  110
 13  \w     46.00 101.00   0.50    0.60    --  117.50-125.00  90.00  110
 14  \w      6.00  68.00   0.50    0.15    --   42.22 -83.00 -47.00  124
 15  \w     18.00  75.00   0.50    0.15    --   42.22 -99.00-150.00  114
 16  \w     46.00 101.00   0.50    0.60    --  117.50-125.00-150.00  110
 17  \w     70.00  96.00   0.50    0.60    --  117.50-125.00 -90.00   52
 18  \w     44.00  92.00   0.50    0.60    --  117.50 -95.00 -90.00   96
 19  \w     46.00 101.00   0.50    0.60    --  117.50-125.00 -60.00  110
 20  \w     44.00  92.00   0.50    0.60    --  117.50 -95.00   0.00   96
 21  \w     44.00  92.00   0.50    0.60    --  117.50 -95.00  60.00   96
 22  \w     44.00  92.00   0.50    0.60    --  117.50 -95.00  30.00   96
 23  \w     44.00  92.00   0.50    0.60    --  117.50 -95.00 -30.00   96
 24  \w     44.00  92.00   0.50    0.60    --  117.50 -95.00 -60.00   96
 25  \w     44.00  92.00   0.50    0.60    --  117.50 -95.00-180.00   96
 26  \w     44.00  92.00   0.50    0.60    --  117.50 -95.00-150.00   96
 27  \w     44.00  86.00   0.50    0.60    --  117.50 -83.00 -47.00   84
 28  \w     48.00  74.00   0.50    0.60    --  117.50 -95.00  90.00   52
 29  \w     66.00  92.00   0.50    0.60    --  117.50 -95.00 120.00   52
 30  \w    103.00 133.00   0.50    0.60    --  117.50  15.00  90.00   60
 31  \w    105.00 178.00   0.50    0.60    --  117.50  45.00 150.00  146
 32  \w    104.00 166.00   0.50    0.60    --  117.50  30.00 150.00  124
 33  \w    104.00 166.00   0.50    0.60    --  117.50  30.00 150.00  124
 34  \w    105.00 178.00   0.50    0.60    --  117.50  45.00  60.00  146
 35  \w    103.00 136.00   0.50    0.60    --  117.50  15.00  60.00   66
 36  \w    103.00 136.00   0.50    0.60    --  117.50  15.00  30.00   66
 37  \w    103.00 136.00   0.50    0.60    --  117.50  15.00   0.00   66
 38  \w    103.00 136.00   0.50    0.60    --  117.50  15.00-120.00   66
 39  \w    103.00 136.00   0.50    0.60    --  117.50  15.00 -90.00   66
 40  \w    103.00 132.00   0.50    0.60    --  117.50  15.00 -30.00   58
 41  \w    104.00 133.00   0.50    0.60    --  117.50  15.00-150.00   58
 42  \w    104.00 134.00   0.50    0.60    --  117.50  15.00 -60.00   60
 43  \w    105.00 178.00   0.50    0.60    --  117.50  45.00   0.00  146
 44  \w    103.00 136.00   0.50    0.60    --  117.50  15.00 120.00   66
 45  \w    103.00 136.00   0.50    0.60    --  117.50  15.00 150.00   66
 46  \w    112.00 178.00   0.50    0.60    --  117.50 125.00   0.00  132
 47  \w    124.00 178.00   0.50    0.60    --  117.50  83.00  73.00  108
 48  \w    -35.00  19.00   0.50    0.15    --   42.22 -38.00-120.00  108
 49  \w    -35.00  19.00   0.50    0.15    --   42.22 -38.00-180.00  108
 50  \w     28.00  60.00   0.50    0.15    --   42.22  53.00 -39.55   64
 51  \w     27.00  59.00   0.50    0.15    --   42.22  59.00 -70.29   64
 52  \w     27.00  59.00   0.50    0.15    --   42.22  59.00-130.68   64
 53  \w     28.00  60.00   0.50    0.15    --   42.22  57.00-152.43   64
 54  \w     27.00  59.00   0.50    0.15    --   42.22  58.00-102.84   64
 55  \w     27.00  57.00   0.50    0.15    --   42.22  60.00 -16.76   60
 56  \w     28.00  60.00   0.50    0.15    --   42.22  55.00  31.63   64
 57  \w     27.00  59.00   0.50    0.15    --   42.22  59.00  93.64   64
 58  \w     28.00  60.00   0.50    0.15    --   42.22  55.00 177.61   64
 59  \w    -67.00  16.00   0.50    0.15    --  -42.22  83.00  73.00  166
 60  \w    -19.00  35.00   0.50    0.15    --  -42.22  38.00  60.00  108
 61  \w    -19.00  35.00   0.50    0.15    --  -42.22  38.00 -30.00  108
 62  \w    -51.00 -22.00   0.50    0.60    --  -96.00  61.00-150.00   58
 63  \w    -51.00 -22.00   0.50    0.60    --  -96.00  61.00   0.00   58
 64  \w   -136.00 -81.00   0.50    0.60    --  -96.00 -15.00 120.00  110
 65  \w   -136.00 -81.00   0.50    0.60    --  -96.00 -15.00   0.00  110
 66  \w   -170.00-102.00   0.50    0.60    --  -96.00 -83.00 -47.00  136
 67  \w     29.00  60.00   0.50    0.15    --   42.22  38.00-180.00   62
 68  \w   -118.00 -82.00   0.50    0.15    --  -42.22 -38.00 -90.00   72
 69  \w    -54.00 -28.00   0.50    0.15    --  -42.22 -48.00  36.95   52
 70  \w   -117.00 -77.00   0.50    0.15    --  -42.22 -48.00  36.95   80
 71  \w    -76.00 -36.00   0.50    0.15    --  -42.22 -38.00 -90.00   80
 72  \w    -33.00  19.00   0.50    0.15    --   42.22 -38.00 120.00  104
 73  \w     45.00  79.00   0.50    0.15    --   42.22-125.00-150.00   68
 74  \w     71.00  97.00   0.50    0.15    --   42.22  52.00  64.51   52
 75  \w     28.00  53.00   0.50    0.15    --   42.22  56.00  69.99   50
 76  \w     27.00  52.00   0.50    0.15    --   42.22  59.00  17.23   50
 77  \w     29.00  56.00   0.50    0.15    --   42.22  58.00 -32.00   54
 78  \w     29.00  67.00   0.50    0.15    --   42.22  19.00-180.00   76
 79  \w    -30.00  -5.00   0.50    0.15    --   42.22 -38.00  90.00   50
 80  \w     27.00  52.00   0.50    0.15    --   42.22  58.00 172.47   50
 81  \w     28.00  53.00   0.50    0.15    --   42.22  56.00 133.13   50
 82  \w     31.00  59.00   0.50    0.15    --   42.22  52.00  64.51   56
 83  \w   -108.00 -82.00   0.50    0.60    --  -96.00 -49.00  82.83   52
 84  \w   -109.00 -83.00   0.50    0.60    --  -96.00 -55.00  96.54   52
 85  \w   -108.00 -83.00   0.50    0.60    --  -96.00 -55.00 -88.01   50
 86  \w   -109.00 -83.00   0.50    0.60    --  -96.00 -49.00-127.31   52
 87  \w   -166.00-140.00   0.50    0.60    --  -96.00 -51.00  14.29   52
 88  \w   -106.00 -81.00   0.50    0.60    --  -96.00 -50.00-156.96   50
 89  \w   -109.00 -83.00   0.50    0.60    --  -96.00 -52.00 -42.44   52
 90  \w   -107.00 -82.00   0.50    0.60    --  -96.00 -49.00 132.15   50
 91  \w   -107.00 -82.00   0.50    0.60    --  -96.00 -51.00  14.29   50
 92  \w   -108.00 -83.00   0.50    0.60    --  -96.00 -53.00-143.74   50
 93  \w   -107.00 -81.00   0.50    0.60    --  -96.00 -50.00-169.06   52
 94  \w   -109.00 -83.00   0.50    0.60    --  -96.00 -56.00 117.74   52
 95  \w   -109.00 -83.00   0.50    0.60    --  -96.00 -43.00 167.87   52
 96  \w   -150.00-124.00   0.50    0.60    --  -96.00 -50.00-156.96   52
 97  \w   -111.00 -85.00   0.50    0.60    --  -96.00 -57.00 108.94   52
 98  \w   -108.00 -82.00   0.50    0.60    --  -96.00 -47.00  61.25   52
 99  \w   -107.00 -81.00   0.50    0.60    --  -96.00 -50.00  26.28   52
100  \w   -109.00 -83.00   0.50    0.60    --  -96.00 -52.00  53.43   52
101  \w   -108.00 -82.00   0.50    0.60    --  -96.00 -51.00 167.78   52
102  \w   -112.00 -86.00   0.50    0.60    --  -96.00 -52.00-114.83   52
103  \w   -110.00 -84.00   0.50    0.60    --  -96.00 -53.00-130.78   52
104  \w   -169.00-143.00   0.50    0.60    --  -96.00 -57.00  48.69   52
105  \w   -108.00 -82.00   0.50    0.60    --  -96.00 -51.00 122.97   52
106  \w   -108.00 -83.00   0.50    0.60    --  -96.00 -57.00   9.98   50
107  \w   -109.00 -83.00   0.50    0.60    --  -96.00 -50.00 -53.58   52
108  \w   -111.00 -85.00   0.50    0.60    --  -96.00 -56.00  -7.77   52
109  \w   -111.00 -85.00   0.50    0.60    --  -96.00 -57.00  48.69   52
110  \w   -160.00-134.00   0.50    0.60    --  -96.00 -57.00 -25.00   52
111  \w   -170.00-137.00   0.50    0.60    --  -96.00 -49.00 132.15   66
112  \w   -110.00 -82.00   0.50    0.60    --  -96.00 -49.00 -28.54   56
113  \w   -108.00 -83.00   0.50    0.60    --  -96.00 -57.00 -25.00   50
114  \w   -116.00 -82.00   0.50    0.60    --  -96.00 -52.00-172.36   68
115  \w   -111.00 -84.00   0.50    0.60    --  -96.00 -54.00 166.29   54
116  \w   -169.00-128.00   0.50    0.60    --  -96.00 -52.00-172.36   82
117  \w   -110.00 -84.00   0.50    0.60    --  -96.00 -51.00 -73.32   52
118  \w   -111.00 -85.00   0.50    0.60    --  -96.00 -50.00 -64.26   52
119  \w   -108.00 -83.00   0.50    0.60    --  -96.00 -57.00-101.74   50
120  \w   -108.00 -82.00   0.50    0.60    --  -96.00 -50.00 -86.33   52
121  \w   -111.00 -85.00   0.50    0.60    --  -96.00 -58.00 158.52   52
122  \w   -119.00 -86.00   0.50    0.60    --  -96.00 -58.00  86.42   66
123  \w    133.00 173.00   0.50    0.60    --  117.50  77.00 150.00   80
124  \w    104.00 131.00   0.50    0.60    --  117.50  30.00 -30.00   54
125  \w    131.00 157.00   0.50    0.60    --  117.50  77.00 -60.00   52
126  \w    153.00 178.00   0.50    0.60    --  117.50  61.00  90.00   50
127  \w    143.00 176.00   0.50    0.60    --  117.50  77.00-120.00   66
128  \w    109.00 136.00   0.50    0.60    --  117.50  61.00  90.00   54
129  \w     67.00  93.00   0.50    0.60    --  117.50 -90.00 -86.33   52
130  \w    113.00 158.00   0.50    0.60    --  117.50  45.00 -30.00   90
131  \w    105.00 132.00   0.50    0.60    --  117.50  45.00 -90.00   54
132  \w    106.00 132.00   0.50    0.60    --  117.50  45.00-120.00   52
133  \w    112.00 138.00   0.50    0.60    --  117.50  61.00  60.00   52
134  \w    153.00 178.00   0.50    0.60    --  117.50  45.00  30.00   50
135  \w    108.00 134.00   0.50    0.60    --  117.50  45.00  30.00   52
136  \w    134.00 177.00   0.50    0.60    --  117.50  77.00 -90.00   86
137  \w    145.00 171.00   0.50    0.60    --  117.50  61.00   0.00   52
138  \w    109.00 171.00   0.50    0.60    --  117.50  61.00 -30.00  124
139  \w    112.00 138.00   0.50    0.60    --  117.50  61.00   0.00   52
140  \w    113.00 139.00   0.50    0.60    --  117.50  61.00-120.00   52
141  \w    140.00 166.00   0.50    0.60    --  117.50  77.00-150.00   52
142  \w     46.00  71.00   0.50    0.60    --  117.50-125.00  30.00   50
143  \w    109.00 169.00   0.50    0.60    --  117.50  61.00-180.00  120
144  \w    143.00 168.00   0.50    0.60    --  117.50  45.00-150.00   50
145  \w    108.00 134.00   0.50    0.60    --  117.50  45.00-150.00   52
146  \w    107.00 133.00   0.50    0.60    --  117.50  45.00-180.00   52
147  \w    108.00 134.00   0.50    0.60    --  117.50  30.00-180.00   52
148  \w    111.00 163.00   0.50    0.60    --  117.50  61.00 -90.00  104
149  \w     44.00  69.00   0.50    0.60    --  117.50 -83.00 -47.00   50
150  \w    -50.00 -25.00   0.50    0.15    --  -42.22  83.00  73.00   50
151  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00 -60.00  190
152  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00 150.00  190
153  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00-150.00  190
154  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00-120.00  190
155  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00 -90.00  190
156  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00-180.00  190
157  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00 -30.00  190
158  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00   0.00  190
159  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00  30.00  190
160  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00  60.00  190
161  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00  90.00  190
162  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00 120.00  190
163  \w     29.00 123.00   0.50    0.15    --   42.22  19.00-180.00  188
164  \w    -35.00  19.00   0.50    0.15    --   42.22 -38.00 -90.00  108
165  \w     29.00 119.00   0.50    0.15    --   42.22  38.00 -30.00  180
166  \w     44.00  69.00   0.50    0.60    --  117.50 -83.00 -47.00   50
167  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00-150.00  190
168  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00-120.00  190
169  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00 -90.00  190
170  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00 -60.00  190
171  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00 -30.00  190
172  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00   0.00  190
173  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00  30.00  190
174  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00  60.00  190
175  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00  90.00  190
176  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00 120.00  190
177  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00 150.00  190
178  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00 -60.00  190
179  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00 150.00  190
180  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00-150.00  190
181  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00-120.00  190
182  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00 -90.00  190
183  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00-180.00  190
184  \w    127.00 152.00   0.50    0.60    --  117.50  83.00  73.00   50
185  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00-150.00  190
186  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00-120.00  190
187  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00 -90.00  190
188  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00 -60.00  190
189  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00 -30.00  190
190  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00   0.00  190
191  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00  30.00  190
192  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00  60.00  190
193  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00  90.00  190
194  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00 120.00  190
195  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00 150.00  190
196  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00 -60.00  190
197  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00 150.00  190
198  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00-150.00  190
199  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00-120.00  190
200  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00 -90.00  190
201  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00-180.00  190
202  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00 -30.00  190
203  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00   0.00  190
204  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00  30.00  190
205  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00  60.00  190
206  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00  90.00  190
207  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00 120.00  190
208  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00-150.00  190
209  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00-120.00  190
210  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00 -90.00  190
211  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00 -60.00  190
212  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00 -30.00  190
213  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00   0.00  190
214  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00  30.00  190
215  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00  60.00  190
216  \w   -123.00 -28.00   0.50    0.15    --  -42.22 -19.00-180.00  190
;
_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      0.0503587000
_diffrn_orient_matrix_UB_12      -0.0347723000
_diffrn_orient_matrix_UB_13      0.1162389000
_diffrn_orient_matrix_UB_21      -0.0901335000
_diffrn_orient_matrix_UB_22      -0.1287326000
_diffrn_orient_matrix_UB_23      0.0272017000
_diffrn_orient_matrix_UB_31      0.1564924000
_diffrn_orient_matrix_UB_32      -0.0760378000
_diffrn_orient_matrix_UB_33      -0.0664132000
_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  0.0230
_diffrn_reflns_av_unetI/netI     0.0078
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            59175
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.098
_diffrn_reflns_theta_min         3.920
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.797
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.00261(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0231
_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^)+(0.0301P)^2^+0.5638P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0607
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4125
_reflns_number_total             4148
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ob01479d2.cif
_cod_data_source_block           mcconnell43
_cod_depositor_comments
'Adding full bibliography for 7160807--7160809.cif.'
_cod_database_code               7160809
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C20H11BCl4FNO3
_chemical_oxdiff_usercomment     'Patrick Harders PH-74'
_reflns_odcompleteness_completeness 98.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C18(H18), C19(H19)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_shelx_res_checksum              39640
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.242
_oxdiff_exptl_absorpt_empirical_full_min 0.846