Zinc borylation and reduction by a diborane(4) species <i>via</i> B-O bond formation.
Griffin, Liam P.; Aldridge, Simon; Chemical science 15 (2024) 19577–19582; doi:10.1039/d4sc06389a

data_1573067
_publ_section_title
;
 Zinc borylation and reduction by a diborane(4) species <i>via</i> B-O
 bond formation.
;
_journal_issue                   46
_journal_name_full               'Chemical science'
_journal_page_first              19577
_journal_page_last               19582
_journal_paper_doi               10.1039/d4sc06389a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C36 H51 B N4 O2 Zn'
_chemical_formula_sum            'C36 H51 B N4 O2 Zn'
_chemical_formula_weight         647.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-09-10
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-19 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.9187(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.88904(6)
_cell_length_b                   26.07802(12)
_cell_length_c                   20.16258(9)
_cell_measurement_reflns_used    134879
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.8510
_cell_measurement_theta_min      2.7350
_cell_volume                     7293.39(6)
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_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      9.00  48.00   0.50    5.00    --   56.98 -45.00   0.00   78
  2  \w      7.00  34.00   0.50    5.00    --   56.98 -30.00 -90.00   54
  3  \w     26.00  72.00   0.50    5.00    --   56.98 -94.00-150.00   92
  4  \w     62.00  89.00   0.50    5.00    --   56.98  45.00 -60.00   54
  5  \w     79.00 105.00   0.50    5.00    --   69.64  45.00 120.00   52
  6  \w     21.00  47.00   0.50    5.00    --   69.64 -45.00-120.00   52
  7  \w     78.00 120.00   0.50    5.00    --   69.64  45.00   0.00   84
  8  \w     29.00  68.00   0.50    5.00    --   69.64 -94.00  60.00   78
  9  \w     30.00  81.00   0.50    5.00    --   69.64 -94.00 -30.00  102
 10  \w     80.00 121.00   0.50    5.00    --   69.64  45.00-150.00   82
 11  \w     80.00 116.00   0.50    5.00    --   69.64  61.00  90.00   72
 12  \w     80.00 115.00   0.50    5.00    --   69.64  45.00 150.00   70
 13  \w     54.00 105.00   0.50    5.00    --   84.06-111.00  30.00  102
 14  \w     41.00  66.00   0.50    5.00    --   84.06 -61.00 -60.00   50
 15  \w     37.00  62.00   0.50    5.00    --   84.06 -61.00 -30.00   50
 16  \w     43.00  68.00   0.50    5.00    --   84.06 -77.00 -60.00   50
 17  \w     37.00  64.00   0.50    5.00    --   84.06 -61.00 -90.00   54
 18  \w     53.00  78.00   0.50    5.00    --   84.06 -77.00 -30.00   50
 19  \w     37.00  62.00   0.50    5.00    --   84.06 -61.00  30.00   50
 20  \w     57.00  83.00   0.50    5.00    --   84.06 -94.00 -30.00   52
 21  \w     41.00  76.00   0.50    5.00    --   84.06 -94.00-180.00   70
 22  \w     43.00  68.00   0.50    5.00    --   84.06 -77.00   0.00   50
 23  \w     93.00 133.00   0.50    5.00    --   84.06  45.00  60.00   80
 24  \w     96.00 125.00   0.50    5.00    --   84.06  45.00   0.00   58
 25  \w     40.00  68.00   0.50    5.00    --   84.06 -61.00 120.00   56
 26  \w     38.00  72.00   0.50    5.00    --   84.06 -61.00   0.00   68
 27  \w     73.00 126.00   0.50    5.00    --   86.75  25.00-171.71  106
 28  \w     56.00  94.00   0.50    5.00    --   86.75  17.00 -10.66   76
 29  \w     49.00  80.00   0.50    5.00    --   86.75   8.00 -90.64   62
 30  \w    102.00 128.00   0.50    5.00    --   86.75  22.00  96.85   52
 31  \w     57.00  96.00   0.50    5.00    --   86.75  22.00  96.85   78
 32  \w     41.00  92.00   0.50    5.00    --   86.75  -2.00  48.89  102
 33  \w    105.00 130.00   0.50    5.00    --   86.75  -1.00 140.72   50
 34  \w     43.00  83.00   0.50    5.00    --   86.75  -1.00 140.72   80
 35  \w     53.00 138.00   0.50    5.00    --   86.75  22.00  30.26  170
 36  \w     65.00 133.00   0.50    5.00    --   86.75  24.00 -92.97  136
 37  \w      4.00  29.00   0.50    5.00    --   56.98 -30.00 -30.00   50
 38  \w      7.00  33.00   0.50    5.00    --   56.98 -30.00-180.00   52
 39  \w      9.00  37.00   0.50    5.00    --   56.98 -30.00  30.00   56
 40  \w     44.00  71.00   0.50    5.00    --   56.98 -94.00  90.00   54
 41  \w     27.00  68.00   0.50    5.00    --   56.98 -94.00 120.00   82
 42  \w     47.00 101.00   0.50    5.00    --   69.64-125.00-150.00  108
 43  \w     27.00  71.00   0.50    5.00    --   69.64 -94.00 -90.00   88
 44  \w     89.00 114.00   0.50    5.00    --   69.64   0.00 -30.00   50
 45  \w     35.00  63.00   0.50    5.00    --   69.64   0.00 -30.00   56
 46  \w     78.00 103.00   0.50    5.00    --   69.64-125.00 -60.00   50
 47  \w     81.00 107.00   0.50    5.00    --   69.64  45.00-180.00   52
 48  \w     77.00 103.00   0.50    5.00    --   69.64-125.00  90.00   52
 49  \w     23.00  49.00   0.50    5.00    --   69.64-125.00 -60.00   52
 50  \w     73.00 105.00   0.50    5.00    --   84.06-111.00 120.00   64
 51  \w     55.00  91.00   0.50    5.00    --   84.06 -94.00  60.00   72
 52  \w     52.00 108.00   0.50    5.00    --   84.06-111.00  60.00  112
 53  \w     76.00 104.00   0.50    5.00    --   84.06-111.00 -30.00   56
 54  \w     40.00  72.00   0.50    5.00    --   84.06-111.00 -30.00   64
 55  \w     46.00  72.00   0.50    5.00    --   84.06-111.00 120.00   52
 56  \w     78.00 108.00   0.50    5.00    --   84.06-111.00-120.00   60
 57  \w     56.00  82.00   0.50    5.00    --   84.06 -94.00 -60.00   52
 58  \w     70.00 108.00   0.50    5.00    --   84.06-111.00-180.00   76
 59  \w     51.00  77.00   0.50    5.00    --   84.06 -94.00  90.00   52
 60  \w     55.00  80.00   0.50    5.00    --   84.06 -77.00 -90.00   50
 61  \w     98.00 124.00   0.50    5.00    --   84.06  30.00-150.00   52
 62  \w     74.00 108.00   0.50    5.00    --   84.06-111.00 -90.00   68
 63  \w     41.00  69.00   0.50    5.00    --   84.06 -61.00-150.00   56
 64  \w     82.00 108.00   0.50    5.00    --   84.06-111.00   0.00   52
 65  \w     96.00 122.00   0.50    5.00    --   84.06  45.00 120.00   52
 66  \w     41.00  66.00   0.50    5.00    --   84.06 -94.00-150.00   50
 67  \w     53.00  79.00   0.50    5.00    --   84.06 -77.00-180.00   52
 68  \w     43.00  87.00   0.50    5.00    --   84.06 -77.00 120.00   88
 69  \w     47.00  73.00   0.50    5.00    --   84.06 -77.00-150.00   52
 70  \w     98.00 124.00   0.50    5.00    --   84.06 178.00 -90.00   52
 71  \w     48.00  83.00   0.50    5.00    --   84.06 178.00-120.00   70
 72  \w     44.00  69.00   0.50    5.00    --   84.06 -61.00  30.00   50
 73  \w     72.00 108.00   0.50    5.00    --   84.06-111.00 150.00   72
 74  \w     42.00  68.00   0.50    5.00    --   84.06 -94.00  30.00   52
 75  \w     91.00 117.00   0.50    5.00    --   84.06 178.00-120.00   52
 76  \w     77.00 106.00   0.50    5.00    --   84.06-111.00-150.00   58
 77  \w     50.00  76.00   0.50    5.00    --   84.06 -77.00  90.00   52
 78  \w     80.00 106.00   0.50    5.00    --   84.06  30.00-120.00   52
 79  \w    112.00 137.00   0.50    5.00    --   84.06  30.00 -90.00   50
 80  \w     60.00  85.00   0.50    5.00    --   84.06 -94.00-120.00   50
 81  \w     75.00 110.00   0.50    5.00    --   84.06  15.00 150.00   70
 82  \w     74.00  99.00   0.50    5.00    --   84.06 -94.00 -30.00   50
 83  \w     95.00 121.00   0.50    5.00    --   84.06 178.00-150.00   52
 84  \w     50.00  76.00   0.50    5.00    --   86.75  -2.00 110.00   52
 85  \w     70.00 116.00   0.50    5.00    --   86.75   8.00  74.46   92
 86  \w     99.00 125.00   0.50    5.00    --   86.75  -2.00 110.00   52
 87  \w     91.00 116.00   0.50    5.00    --   86.75  49.00 154.17   50
 88  \w     42.00 107.00   0.50    5.00    --   86.75-107.00 -70.21  130
 89  \w    -39.00 -13.00   0.50    5.00    --   -6.75 -48.00 -11.65   52
 90  \w      6.00  35.00   0.50    5.00    --   -6.75  61.00-120.00   58
 91  \w      4.00  40.00   0.50    5.00    --   -6.75  61.00  90.00   72
 92  \w     -3.00  23.00   0.50    5.00    --   -6.75  61.00-180.00   52
 93  \w     -9.00  16.00   0.50    5.00    --   10.00 101.00-153.66   50
 94  \w     -9.00  16.00   0.50    5.00    --   10.00 101.00 -73.12   50
 95  \w     -4.00  21.50   0.50    5.00    --   14.00 100.00 -19.14   51
 96  \w     -4.00  21.00   0.50    5.00    --   14.00 100.00 129.16   50
 97  \w     16.00  41.00   0.50    5.00    --   26.00  87.00-158.80   50
 98  \w     13.00  38.00   0.50    5.00    --   26.00  92.00  96.20   50
 99  \w     13.00  40.00   0.50    5.00    --   26.00  92.00 -59.14   54
100  \w     16.00  41.00   0.50    5.00    --   26.00  87.00  32.15   50
101  \w     17.00  42.00   0.50    5.00    --   26.00  86.00-117.09   50
102  \w     27.00  52.00   0.50    5.00    --   30.00  77.00 161.88   50
103  \w     27.00  52.00   0.50    5.00    --   30.00  76.00-118.66   50
104  \w     32.00  57.00   0.50    5.00    --   34.00  74.00  64.32   50
105  \w     32.00  57.00   0.50    5.00    --   34.00  75.00-162.59   50
106  \w     32.00  57.00   0.50    5.00    --   34.00  74.00 118.76   50
107  \w     36.00  61.00   0.50    5.00    --   38.00  74.00  -0.68   50
108  \w     36.00  61.00   0.50    5.00    --   38.00  74.00 -65.79   50
109  \w     35.00  60.00   0.50    5.00    --   38.00  77.00 -27.00   50
110  \w     35.00  60.00   0.50    5.00    --   38.00  77.00 -51.22   50
111  \w     40.00  65.00   0.50    5.00    --   42.00  75.00-114.46   50
112  \w     39.00  64.00   0.50    5.00    --   42.00  77.00-156.87   50
113  \w     39.00  64.00   0.50    5.00    --   42.00  76.00  13.72   50
114  \w     39.00  64.00   0.50    5.00    --   42.00  76.00  28.56   50
115  \w     39.00  64.00   0.50    5.00    --   42.00  77.00  82.73   50
116  \w     43.00  68.00   0.50    5.00    --   46.00  76.00 -28.46   50
117  \w     43.00  68.00   0.50    5.00    --   46.00  77.00 -76.11   50
118  \w     43.00  68.00   0.50    5.00    --   46.00  76.00-102.47   50
119  \w     43.00  68.00   0.50    5.00    --   46.00  77.00 129.30   50
120  \w     44.00  69.00   0.50    5.00    --   46.00  74.00  75.93   50
121  \w     44.00  69.00   0.50    5.00    --   46.00  75.00 102.66   50
122  \w     43.00  68.00   0.50    5.00    --   46.00  76.00 118.74   50
123  \w     47.00  72.00   0.50    5.00    --   50.00  77.00  45.46   50
124  \w     47.00  72.00   0.50    5.00    --   50.00  77.00 165.51   50
125  \w     47.00  72.00   0.50    5.00    --   50.00  76.00-139.03   50
126  \w     50.00  75.00   0.50    5.00    --   50.00  72.00-156.59   50
127  \w     47.00  72.00   0.50    5.00    --   50.00  77.00 147.66   50
128  \w     48.00  73.00   0.50    5.00    --   50.00  74.00 -18.80   50
129  \w     48.00  73.00   0.50    5.00    --   50.00  74.00-105.27   50
130  \w     52.00  77.00   0.50    5.00    --   54.00  74.00  -3.73   50
131  \w     51.00  76.00   0.50    5.00    --   54.00  77.00 -66.33   50
132  \w      4.00  33.00   0.50    5.00    --   56.98 -30.00 -60.00   58
133  \w     21.00  89.00   0.50    5.00    --   56.98  15.00 120.00  136
134  \w      8.00  33.00   0.50    5.00    --   56.98 -30.00 150.00   50
135  \w      4.00  37.00   0.50    5.00    --   56.98 -30.00  90.00   66
136  \w      4.00  29.00   0.50    5.00    --   56.98 -30.00   0.00   50
137  \w     59.00  84.00   0.50    5.00    --   58.00  68.00  33.41   50
138  \w     58.00  83.00   0.50    5.00    --   58.00  72.00  18.19   50
139  \w     55.00  80.00   0.50    5.00    --   58.00  77.00-102.13   50
140  \w     60.00  85.00   0.50    5.00    --   58.00  65.00 162.24   50
141  \w     57.00  82.00   0.50    5.00    --   58.00  73.00 -73.59   50
142  \w     58.00  83.00   0.50    5.00    --   58.00  72.00  86.44   50
143  \w     58.00  83.00   0.50    5.00    --   58.00  71.00-141.16   50
144  \w     63.00  88.00   0.50    5.00    --   62.00  70.00  -1.51   50
145  \w     63.00  88.00   0.50    5.00    --   62.00  70.00 116.04   50
146  \w     62.00  87.00   0.50    5.00    --   62.00  72.00  97.97   50
147  \w     63.00  88.00   0.50    5.00    --   62.00  69.00 -21.47   50
148  \w     64.00  89.00   0.50    5.00    --   66.00  74.00  68.84   50
149  \w     66.00  91.00   0.50    5.00    --   66.00  72.00-161.05   50
150  \w     64.00  89.00   0.50    5.00    --   66.00  74.00 159.93   50
151  \w     64.00  89.00   0.50    5.00    --   66.00  74.00-107.86   50
152  \w     64.00  89.00   0.50    5.00    --   66.00  74.00  53.96   50
153  \w     66.00  91.00   0.50    5.00    --   66.00  72.00-129.31   50
154  \w     64.00  89.00   0.50    5.00    --   66.00  75.00 -63.21   50
155  \w     66.00  91.00   0.50    5.00    --   69.64  77.00-180.00   50
156  \w     66.00  91.00   0.50    5.00    --   69.64  77.00   0.00   50
157  \w     66.00  91.00   0.50    5.00    --   69.64  77.00  90.00   50
158  \w     19.00  45.00   0.50    5.00    --   69.64 -45.00  60.00   52
159  \w     66.00  91.00   0.50    5.00    --   69.64  77.00 120.00   50
160  \w     66.00 103.00   0.50    5.00    --   69.64  77.00-150.00   74
161  \w     66.00  91.00   0.50    5.00    --   69.64  77.00  30.00   50
162  \w     66.00 109.00   0.50    5.00    --   69.64  77.00 -60.00   86
163  \w     66.00  91.00   0.50    5.00    --   69.64  77.00 -90.00   50
164  \w     19.00  47.00   0.50    5.00    --   69.64 -45.00 120.00   56
165  \w     66.00  91.00   0.50    5.00    --   69.64  77.00 -30.00   50
166  \w     77.00 102.00   0.50    5.00    --   74.00  59.00 -81.40   50
167  \w     89.00 124.00   0.50    5.00    --   84.06  45.00 150.00   70
168  \w     63.00  99.00   0.50    5.00    --   84.06 178.00-180.00   72
169  \w     72.00  98.00   0.50    5.00    --   84.06 178.00 -30.00   52
170  \w     89.00 114.00   0.50    5.00    --   84.06  45.00-120.00   50
171  \w     72.00  98.00   0.50    5.00    --   84.06 178.00  90.00   52
172  \w     89.00 119.00   0.50    5.00    --   84.06  45.00 -60.00   60
173  \w     90.00 117.00   0.50    5.00    --   84.06  45.00-180.00   54
174  \w     71.00  97.00   0.50    5.00    --   84.06 178.00 120.00   52
175  \w     89.00 114.00   0.50    5.00    --   84.06  45.00 -90.00   50
176  \w     57.00 105.00   0.50    5.00    --   84.06 178.00  60.00   96
177  \w     71.00  97.00   0.50    5.00    --   84.06 178.00 150.00   52
178  \w     89.00 123.00   0.50    5.00    --   84.06  45.00  30.00   68
179  \w     98.00 124.00   0.50    5.00    --   84.06   0.00  30.00   52
180  \w     89.00 114.00   0.50    5.00    --   84.06  45.00 -30.00   50
181  \w     42.00  83.00   0.50    5.00    --   84.06   0.00  30.00   82
182  \w     89.00 114.00   0.50    5.00    --   84.06  45.00 120.00   50
183  \w     89.00 114.00   0.50    5.00    --   84.06  45.00   0.00   50
184  \w     53.00  99.00   0.50    5.00    --   84.06 178.00   0.00   92
185  \w     89.00 114.00   0.50    5.00    --   84.06  45.00  90.00   50
186  \w     73.00  99.00   0.50    5.00    --   84.06 178.00 -90.00   52
187  \w     74.00 101.00   0.50    5.00    --   84.06 178.00 -60.00   54
188  \w     81.00 107.00   0.50    5.00    --   84.06 178.00  30.00   52
189  \w     84.00 117.00   0.50    5.00    --   84.06 178.00-120.00   66
190  \w     89.00 114.00   0.50    5.00    --   84.06  45.00-150.00   50
191  \w     83.00 109.00   0.50    5.00    --   84.06 178.00-150.00   52
192  \w     60.00 130.00   0.50    5.00    --   86.75   2.00 -71.33  140
193  \w     88.00 113.00   0.50    5.00    --   86.75  35.00 124.82   50
194  \w     44.00 108.00   0.50    5.00    --   86.75   2.00-137.13  128
;
_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      -0.0057779000
_diffrn_orient_matrix_UB_12      -0.0486861000
_diffrn_orient_matrix_UB_13      -0.0432840000
_diffrn_orient_matrix_UB_21      -0.1105445000
_diffrn_orient_matrix_UB_22      0.0051741000
_diffrn_orient_matrix_UB_23      -0.0067196000
_diffrn_orient_matrix_UB_31      0.0088979000
_diffrn_orient_matrix_UB_32      0.0330426000
_diffrn_orient_matrix_UB_33      -0.0627489000
_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  0.0730
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            325188
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.222
_diffrn_reflns_theta_min         2.772
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_description       needle
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         15080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0619P)^2^+3.0977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1124
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13214
_reflns_number_total             15080
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc06389a2.cif
_cod_data_source_block           126lglg24_auto
_cod_depositor_comments
'Adding full bibliography for 1573067--1573071.cif.'
_cod_original_cell_volume        7293.39(5)
_cod_database_code               1573067
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C10 H10 Zn1'
_shelx_estimated_absorpt_t_max   0.988
_shelx_estimated_absorpt_t_min   0.796
_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:
 C34(H34), C66(H66), C33(H33), C31(H31), C69(H69), C67(H67), C44(H44), C3(H3),
 C39(H39), C17(H17), C70(H70), C30(H30), C46(H46), C19(H19), C8(H8), C55(H55),
 C53(H53), C10(H10)
2.b Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C1(H1A,H1B,H1C), C50(H50A,H50B,H50C), C14(H14A,H14B,
 H14C), C57(H57A,H57B,H57C), C22(H22A,H22B,H22C), C71(H71A,H71B,H71C), C21(H21A,
 H21B,H21C), C49(H49A,H49B,H49C), C48(H48A,H48B,H48C), C36(H36A,H36B,H36C),
 C37(H37A,H37B,H37C), C5(H5A,H5B,H5C), C23(H23A,H23B,H23C), C59(H59A,H59B,H59C),
  C35(H35A,H35B,H35C), C27(H27A,H27B,H27C), C12(H12A,H12B,H12C), C72(H72A,H72B,
 H72C), C28(H28A,H28B,H28C), C63(H63A,H63B,H63C), C29(H29A,H29B,H29C), C58(H58A,
 H58B,H58C), C64(H64A,H64B,H64C), C60(H60A,H60B,H60C), C24(H24A,H24B,H24C),
 C13(H13A,H13B,H13C), C65(H65A,H65B,H65C)
;
_shelx_res_checksum              56166
_shelx_hkl_checksum              65761
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.918
_oxdiff_exptl_absorpt_empirical_full_min 0.491