Stepwise BN bond cleavage by isocyanides: access to the 3-azaborole structural motif
Xiang, Libo; Kwan, Ka Ho; Jing, Yi; Wang, Junyi; Matler, Alexander; Chen, Xuenian; Lin, Zhenyang; Ye, Qing; Chemical Science  (2026) –; doi:10.1039/D6SC01836J

data_1577033
_publ_section_title
;
 Stepwise B[triple bond, length as m-dash]N bond cleavage by isocyanides:
 access to the 3-azaborole structural motif.
;
_journal_issue                   20
_journal_name_full               'Chemical science'
_journal_page_first              10053
_journal_page_last               10060
_journal_paper_doi               10.1039/d6sc01836j
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C48.55 H79.37 B11 Ca N6.73 O1.27 Si2'
_chemical_formula_sum            'C48.55 H79.37 B11 Ca N6.73 O1.27 Si2'
_chemical_formula_weight         992.85
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-09-19
_audit_creation_method           'CIF-fill 1.5e (K.Radacki, 2005-23)'
_audit_update_record
;
2025-11-24 deposited with the CCDC.	2026-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                91.6240(10)
_cell_angle_beta                 90.6350(10)
_cell_angle_gamma                108.4440(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2865(2)
_cell_length_b                   13.2089(2)
_cell_length_c                   22.3633(2)
_cell_measurement_reflns_used    46581
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.9530
_cell_measurement_theta_min      3.4990
_cell_volume                     3160.74(8)
_computing_cell_refinement       'CrysAlisPro 1.171.43.89a (Rigaku OD, 2023)'
_computing_data_collection
;
 CrysAlisPro system (CCD 43.128a 64-bit (release 20-06-2024))
;
_computing_data_reduction        'CrysAlisPro 1.171.43.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 HPA
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HyPix Arc150'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  \w     16.00  42.00   0.50    1.35    --   58.63-120.00  -5.00   52
  2  \w    -42.00 -17.00   0.50    1.35    --  -60.08 120.00  78.00   50
  3  \w    -54.00 -28.00   0.50    1.35    --  -69.45 120.00  78.00   52
  4  \w     30.00  67.00   0.50    1.35    --   71.40-120.00  -5.00   74
  5  \w    -78.00 -32.00   0.50    1.35    --  -75.18 120.00  78.00   92
  6  \w     35.00  97.00   0.50    1.35    --   76.88-120.00  -5.00  124
  7  \w     11.00  36.00   0.50    1.35    --   -2.00  67.00-164.61   50
  8  \w     11.00  36.00   0.50    1.35    --   -2.00  66.00 102.75   50
  9  \w     16.00  41.00   0.50    1.35    --    2.00  65.00 145.73   50
 10  \w     16.00  41.00   0.50    1.35    --    2.00  64.00  32.31   50
 11  \w     20.00  45.00   0.50    1.35    --    6.00  62.00 -90.38   50
 12  \w     21.00  46.00   0.50    1.35    --    6.00  61.00-175.25   50
 13  \w      8.00  33.00   0.50    1.35    --   -6.00  65.00 -30.83   50
 14  \w     20.00  45.00   0.50    1.35    --    6.00  63.00 -31.04   50
 15  \w     20.00  45.00   0.50    1.35    --    6.00  63.00 -64.87   50
 16  \w     20.00  45.00   0.50    1.35    --    6.00  63.00-141.93   50
 17  \w     29.00  54.00   0.50    1.35    --   14.00  60.00-163.60   50
 18  \w     29.00  54.00   0.50    1.35    --   14.00  59.00  20.91   50
 19  \w     29.00  54.00   0.50    1.35    --   14.00  60.00 -65.56   50
 20  \w     29.00  54.00   0.50    1.35    --   14.00  60.00 111.15   50
 21  \w     29.00  54.00   0.50    1.35    --   14.00  59.00  50.74   50
 22  \w     29.00  54.00   0.50    1.35    --   14.00  60.00  -8.32   50
 23  \w     29.00  54.00   0.50    1.35    --   14.00  60.00  67.90   50
 24  \w     34.00  59.00   0.50    1.35    --   18.00  53.00-170.37   50
 25  \w     33.00  58.00   0.50    1.35    --   18.00  58.00 157.83   50
 26  \w     33.00  58.00   0.50    1.35    --   18.00  58.00 -18.42   50
 27  \w     34.00  59.00   0.50    1.35    --   18.00  56.00-133.27   50
 28  \w     33.00  58.00   0.50    1.35    --   18.00  58.00 140.68   50
 29  \w    -32.00  -7.00   0.50    1.35    --  -18.00 111.00-112.95   50
 30  \w     34.00  59.00   0.50    1.35    --   18.00  57.00 -27.04   50
 31  \w     33.00  58.00   0.50    1.35    --   18.00  59.00  90.67   50
 32  \w     33.00  58.00   0.50    1.35    --   18.00  59.00-108.12   50
 33  \w     33.00  58.00   0.50    1.35    --   18.00  59.00 -52.76   50
 34  \w     39.00  64.00   0.50    1.35    --   22.00  51.00-122.38   50
 35  \w    -71.00 -44.00   0.50    1.35    --  -26.00 -51.00-107.00   54
 36  \w    -69.00 -43.00   0.50    1.35    --  -26.00 -51.00   4.08   52
 37  \w    -69.00 -42.00   0.50    1.35    --  -26.00 -52.00 -52.21   54
 38  \w    -47.00 -19.00   0.50    1.35    --  -26.00 123.00  20.37   56
 39  \w    -71.00 -45.00   0.50    1.35    --  -26.00 -51.00 -31.19   52
 40  \w    -69.00 -42.00   0.50    1.35    --  -26.00 -52.00  82.51   54
 41  \w     47.00  72.00   0.50    1.35    --   30.00  51.00  -4.79   50
 42  \w     47.00  72.00   0.50    1.35    --   30.00  52.00 -15.53   50
 43  \w     51.00  76.00   0.50    1.35    --   34.00  52.00   8.36   50
 44  \w    -76.00 -50.00   0.50    1.35    --  -34.00 -52.00-141.29   52
 45  \w    -78.00 -51.00   0.50    1.35    --  -34.00 -52.00 142.88   54
 46  \w     51.00  76.00   0.50    1.35    --   34.00  52.00  33.96   50
 47  \w    -77.00 -50.00   0.50    1.35    --  -34.00 -52.00  -7.90   54
 48  \w    -79.00 -54.00   0.50    1.35    --  -34.00 -50.00  63.66   50
 49  \w    -80.00 -55.00   0.50    1.35    --  -34.00 -47.00 157.30   50
 50  \w     51.00  76.00   0.50    1.35    --   34.00  51.00 160.98   50
 51  \w    -79.00 -53.00   0.50    1.35    --  -34.00 -52.00 130.92   52
 52  \w     51.00  76.00   0.50    1.35    --   34.00  52.00  98.30   50
 53  \w    -76.00 -50.00   0.50    1.35    --  -34.00 -52.00-171.64   52
 54  \w    -77.00 -51.00   0.50    1.35    --  -34.00 -50.00-129.54   52
 55  \w     55.00  80.00   0.50    1.35    --   38.00  51.00  82.13   50
 56  \w     55.00  80.00   0.50    1.35    --   38.00  51.00 -98.13   50
 57  \w     55.00  80.00   0.50    1.35    --   38.00  50.00  69.26   50
 58  \w    -81.00 -55.00   0.50    1.35    --  -38.00 -48.00 103.13   52
 59  \w     55.00  80.00   0.50    1.35    --   38.00  51.00 -40.20   50
 60  \w    -83.00 -56.00   0.50    1.35    --  -38.00 -48.00  50.27   54
 61  \w     55.00  80.00   0.50    1.35    --   38.00  49.00 -79.55   50
 62  \w     59.00  84.00   0.50    1.35    --   42.00  51.00 -49.65   50
 63  \w    -87.00 -60.00   0.50    1.35    --  -42.00 -50.00 -34.11   54
 64  \w    -85.00 -59.00   0.50    1.35    --  -42.00 -50.00 179.41   52
 65  \w    -85.00 -59.00   0.50    1.35    --  -42.00 -50.00 -90.70   52
 66  \w    -85.00 -59.00   0.50    1.35    --  -42.00 -51.00  45.01   52
 67  \w     59.00  84.00   0.50    1.35    --   42.00  52.00 126.58   50
 68  \w     59.00  84.00   0.50    1.35    --   42.00  51.00   9.95   50
 69  \w    -87.00 -60.00   0.50    1.35    --  -42.00 -49.00 -14.84   54
 70  \w     59.00  84.00   0.50    1.35    --   42.00  52.00  -6.88   50
 71  \w     63.00  88.00   0.50    1.35    --   46.00  52.00 130.91   50
 72  \w     63.00  88.00   0.50    1.35    --   46.00  51.00 173.47   50
 73  \w     63.00  88.00   0.50    1.35    --   46.00  52.00-173.04   50
 74  \w    -89.00 -63.00   0.50    1.35    --  -46.00 -49.00  21.94   52
 75  \w    -93.00 -67.00   0.50    1.35    --  -50.00 -51.00 -53.96   52
 76  \w    -95.00 -68.00   0.50    1.35    --  -50.00 -50.00 -34.86   54
 77  \w    -98.00 -71.00   0.50    1.35    --  -54.00 -50.00 -93.69   54
 78  \w    -96.00 -70.00   0.50    1.35    --  -54.00 -52.00  84.64   52
 79  \w    -97.00 -71.00   0.50    1.35    --  -54.00 -50.00 112.62   52
 80  \w    -97.00 -71.00   0.50    1.35    --  -54.00 -50.00-158.43   52
 81  \w    -97.00 -71.00   0.50    1.35    --  -54.00 -50.00 174.67   52
 82  \w    -97.00 -71.00   0.50    1.35    --  -54.00 -49.00-150.31   52
 83  \w   -100.00 -73.00   0.50    1.35    --  -54.00 -48.00-130.87   54
 84  \w    -96.00 -70.00   0.50    1.35    --  -54.00 -52.00 131.65   52
 85  \w    -96.00 -70.00   0.50    1.35    --  -54.00 -52.00-112.08   52
 86  \w   -100.00 -73.00   0.50    1.35    --  -54.00 -49.00 104.98   54
 87  \w    -96.00 -70.00   0.50    1.35    --  -54.00 -44.00 144.97   52
 88  \w    -97.00 -71.00   0.50    1.35    --  -54.00 -51.00 -99.51   52
 89  \w    -96.00 -70.00   0.50    1.35    --  -54.00 -52.00  12.41   52
 90  \w   -101.00 -75.00   0.50    1.35    --  -58.00 -50.00-165.48   52
 91  \w   -103.00 -78.00   0.50    1.35    --  -58.00 -51.00  77.14   50
 92  \w   -100.00 -74.00   0.50    1.35    --  -58.00 -52.00 -61.05   52
 93  \w   -101.00 -75.00   0.50    1.35    --  -58.00 -51.00 -53.22   52
 94  \w   -101.00 -75.00   0.50    1.35    --  -58.00 -50.00 -40.91   52
 95  \w   -101.00 -75.00   0.50    1.35    --  -58.00 -50.00  64.75   52
 96  \w   -102.00 -75.00   0.50    1.35    --  -58.00 -49.00 169.25   54
 97  \w     20.00  46.00   0.50    1.35    --   58.63-126.00 -30.00   52
 98  \w     20.00  52.00   0.50    1.35    --   58.63-126.00 150.00   64
 99  \w    -59.00 -16.00   0.50    1.35    --  -60.08 126.00   0.00   86
 100  \w    -48.00 -16.00   0.50    1.35    --  -60.08 126.00 -60.00   64
 101  \w    -50.00 -20.00   0.50    1.35    --  -60.08 126.00 150.00   60
 102  \w    -82.00 -55.00   0.50    1.35    --  -60.08 126.00 150.00   54
 103  \w    -46.00 -19.00   0.50    1.35    --  -60.08 126.00-180.00   54
 104  \w   -105.00 -79.00   0.50    1.35    --  -62.00 -48.00 -15.38   52
 105  \w   -110.00 -83.00   0.50    1.35    --  -66.00 -55.00  17.79   54
 106  \w   -110.00 -83.00   0.50    1.35    --  -66.00 -54.00 138.99   54
 107  \w   -109.00 -83.00   0.50    1.35    --  -66.00 -56.00 164.33   52
 108  \w    -53.00 -26.00   0.50    1.35    --  -69.45 126.00-180.00   54
 109  \w    -88.00 -27.00   0.50    1.35    --  -69.45 126.00-150.00  122
 110  \w    -54.00 -27.00   0.50    1.35    --  -69.45 126.00 -90.00   54
 111  \w    -86.00 -28.00   0.50    1.35    --  -69.45 126.00   0.00  116
 112  \w   -113.00 -86.00   0.50    1.35    --  -70.00 -55.00 -81.85   54
 113  \w   -113.00 -86.00   0.50    1.35    --  -70.00 -55.00  26.99   54
 114  \w   -112.00 -86.00   0.50    1.35    --  -70.00 -54.00-159.74   52
 115  \w   -113.00 -86.00   0.50    1.35    --  -70.00 -54.00-152.20   54
 116  \w   -111.00 -85.00   0.50    1.35    --  -70.00 -57.00 -16.84   52
 117  \w   -111.00 -85.00   0.50    1.35    --  -70.00 -58.00 126.82   52
 118  \w   -111.00 -85.00   0.50    1.35    --  -70.00 -56.00  59.71   52
 119  \w   -111.00 -85.00   0.50    1.35    --  -70.00 -58.00  79.83   52
 120  \w   -113.00 -86.00   0.50    1.35    --  -70.00 -57.00  -3.46   54
 121  \w   -112.00 -85.00   0.50    1.35    --  -70.00 -58.00 161.08   54
 122  \w   -114.00 -85.00   0.50    1.35    --  -70.00 -57.00 -52.13   58
 123  \w   -111.00 -85.00   0.50    1.35    --  -70.00 -56.00 113.06   52
 124  \w   -112.00 -85.00   0.50    1.35    --  -70.00 -56.00 106.86   54
 125  \w   -112.00 -85.00   0.50    1.35    --  -70.00 -57.00-127.25   54
 126  \w   -112.00 -85.00   0.50    1.35    --  -70.00 -56.00  50.77   54
 127  \w   -111.00 -85.00   0.50    1.35    --  -70.00 -58.00 123.69   52
 128  \w   -114.00 -88.00   0.50    1.35    --  -70.00 -55.00 101.57   52
 129  \w   -114.00 -86.00   0.50    1.35    --  -70.00 -57.00 -62.22   56
 130  \w   -112.00 -86.00   0.50    1.35    --  -70.00 -55.00  42.26   52
 131  \w   -112.00 -85.00   0.50    1.35    --  -70.00 -58.00 -26.29   54
 132  \w   -112.00 -86.00   0.50    1.35    --  -70.00 -55.00  10.54   52
 133  \w   -112.00 -85.00   0.50    1.35    --  -70.00 -58.00-135.54   54
 134  \w   -112.00 -86.00   0.50    1.35    --  -70.00 -55.00 -95.03   52
 135  \w   -113.00 -85.00   0.50    1.35    --  -70.00 -57.00  68.47   56
 136  \w   -114.00 -87.00   0.50    1.35    --  -70.00 -54.00 -78.47   54
 137  \w     29.00  63.00   0.50    1.35    --   71.40-126.00  60.00   68
 138  \w     70.00  95.00   0.50    1.35    --   71.40-126.00-150.00   50
 139  \w     28.00  56.00   0.50    1.35    --   71.40-126.00-150.00   56
 140  \w   -117.00 -90.00   0.50    1.35    --  -74.00 -54.00-174.38   54
 141  \w   -116.00 -89.00   0.50    1.35    --  -74.00 -57.00 -37.74   54
 142  \w   -117.00 -89.00   0.50    1.35    --  -74.00 -56.00 149.70   56
 143  \w   -115.00 -89.00   0.50    1.35    --  -74.00 -57.00-136.54   52
 144  \w   -116.00 -89.00   0.50    1.35    --  -74.00 -57.00 -99.30   54
 145  \w   -118.00 -92.00   0.50    1.35    --  -74.00 -55.00  13.28   52
 146  \w   -116.00 -90.00   0.50    1.35    --  -74.00 -55.00  99.20   52
 147  \w   -116.00 -89.00   0.50    1.35    --  -74.00 -56.00-158.30   54
 148  \w   -116.00 -89.00   0.50    1.35    --  -74.00 -56.00  96.84   54
 149  \w   -117.00 -90.00   0.50    1.35    --  -74.00 -54.00 133.61   54
 150  \w   -116.00 -89.00   0.50    1.35    --  -74.00 -57.00-109.28   54
 151  \w   -116.00 -90.00   0.50    1.35    --  -74.00 -55.00-166.51   52
 152  \w   -116.00 -90.00   0.50    1.35    --  -74.00 -54.00 178.43   52
 153  \w   -121.00 -48.00   0.50    1.35    --  -75.18 -15.00-180.00  146
 154  \w   -117.00 -89.00   0.50    1.35    --  -75.18 -15.00 -60.00   56
 155  \w    -87.00 -34.00   0.50    1.35    --  -75.18 112.00 -60.00  106
 156  \w    -69.00 -34.00   0.50    1.35    --  -75.18 112.00 -30.00   70
 157  \w    -84.00 -43.00   0.50    1.35    --  -75.18 -15.00  30.00   82
 158  \w   -121.00 -91.00   0.50    1.35    --  -75.18 -15.00  30.00   60
 159  \w    -86.00 -59.00   0.50    1.35    --  -75.18 -15.00 -60.00   54
 160  \w     52.00 124.00   0.50    1.35    --   76.88  15.00   0.00  144
 161  \w     37.00  82.00   0.50    1.35    --   76.88-112.00-180.00   90
 162  \w     95.00 122.00   0.50    1.35    --   76.88  15.00 120.00   54
 163  \w     58.00  87.00   0.50    1.35    --   76.88  15.00 120.00   58
 164  \w     89.00 119.00   0.50    1.35    --   76.88  15.00-120.00   60
 165  \w     44.00  86.00   0.50    1.35    --   76.88  15.00-120.00   84
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 170  \w   -106.00 -35.00   0.50    1.35    --  -78.50 137.00 148.18  142
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 173  \w    -71.00 -35.00   0.50    1.35    --  -78.50 122.00  63.72   72
 174  \w    -67.00 -35.00   0.50    1.35    --  -78.50 121.00-147.71   64
 175  \w    -99.00 -73.00   0.50    1.35    --  -78.50 121.00-147.71   52
 176  \w   -120.00 -93.00   0.50    1.35    --  -78.50 -63.00 -93.36   54
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 178  \w   -119.00 -93.00   0.50    1.35    --  -78.50 -61.00 -73.97   52
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 181  \w   -122.00 -96.00   0.50    1.35    --  -78.50 -58.00 128.16   52
 182  \w    -99.00 -36.00   0.50    1.35    --  -78.50 126.00  -8.48  126
 183  \w   -121.00 -93.00   0.50    1.35    --  -78.50 -60.00 166.68   56
 184  \w   -119.00 -93.00   0.50    1.35    --  -78.50 -62.00-111.95   52
 185  \w   -121.00 -93.00   0.50    1.35    --  -78.50 -60.00  93.43   56
 186  \w   -118.00 -92.00   0.50    1.35    --  -78.50 -63.00 -12.65   52
 187  \w   -122.00 -95.00   0.50    1.35    --  -78.50 -52.00 -81.97   54
 188  \w   -108.00 -36.00   0.50    1.35    --  -78.50 140.00  21.18  144
 189  \w     59.00  97.00   0.50    1.35    --   80.80-116.00 134.62   76
 190  \w     42.00  98.00   0.50    1.35    --   80.80-117.00-149.93  112
 191  \w     60.00  97.00   0.50    1.35    --   80.80-116.00  35.84   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0438504000
_diffrn_orient_matrix_UB_12      0.0491609000
_diffrn_orient_matrix_UB_13      0.0554078000
_diffrn_orient_matrix_UB_21      0.0873378000
_diffrn_orient_matrix_UB_22      -0.0390568000
_diffrn_orient_matrix_UB_23      0.0401717000
_diffrn_orient_matrix_UB_31      0.1056499000
_diffrn_orient_matrix_UB_32      0.1057851000
_diffrn_orient_matrix_UB_33      -0.0082269000
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            130343
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.467
_diffrn_reflns_theta_min         3.529
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.43.89a (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            'dark violet'
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_description       plate
_exptl_crystal_F_000             1062
_exptl_crystal_preparation
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         12082
_refine_ls_number_restraints     195
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0757P)^2^+1.4174P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1529
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9191
_reflns_number_total             12082
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6sc01836j2.cif
_cod_data_source_block           AlMa274_YiJi_a_sq
_cod_depositor_comments
'Adding full bibliography for 1577031--1577035.cif.'
_cod_database_code               1577033
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.865
_shelx_estimated_absorpt_t_max   0.902
_shelx_res_checksum              83857
_shelx_fab_checksum              89527