#------------------------------------------------------------------------------
#$Date: 2021-05-26 08:02:04 +0300 (Wed, 26 May 2021) $
#$Revision: 265498 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/88/2108826.hkl $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2108826
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   5.9808
_cell_length_b                   13.2930
_cell_length_c                   31.8400
_exptl_crystal_F_000             1024.00
_reflns_d_resolution_high        0.8509
_cod_data_source_file            eb5068940minUV_1GPasup23.hkl
_cod_data_source_block           940minUV_1GPa
_shelx_title                     '   940minuv.res'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            89.73
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
2 0 0 147.24 172.48 15.77 o
4 0 0 844.52 988.60 55.72 o
6 0 0 0.78 -4.99 46.84 o
2 1 0 1017.65 973.96 33.36 o
3 1 0 1202.31 1086.34 27.57 o
4 1 0 4.13 -6.84 11.48 o
5 1 0 179.06 158.29 27.90 o
6 1 0 5.31 27.36 39.23 o
2 2 0 840.86 889.80 26.29 o
3 2 0 4478.20 4555.22 58.14 o
4 2 0 220.40 290.65 29.59 o
5 2 0 7.49 3.06 20.65 o
6 2 0 24.34 30.91 25.03 o
1 3 0 2509.77 2197.49 63.66 o
2 3 0 86.32 100.71 10.71 o
3 3 0 57.58 76.51 12.68 o
4 3 0 9.11 27.07 18.62 o
5 3 0 11.74 2.37 21.44 o
6 3 0 3.34 -7.89 26.08 o
0 4 0 122.51 159.76 18.72 o
1 4 0 798.06 1015.17 29.30 o
2 4 0 0.11 3.94 7.41 o
3 4 0 995.95 1061.11 38.10 o
4 4 0 7.00 9.07 19.87 o
5 4 0 1.64 9.78 22.62 o
6 4 0 8.70 -11.01 26.40 o
1 5 0 331.76 284.19 17.68 o
2 5 0 393.74 402.15 23.67 o
3 5 0 5.43 38.64 12.83 o
4 5 0 129.89 128.13 18.44 o
5 5 0 7.45 47.61 25.07 o
6 5 0 0.71 -27.59 27.59 o
0 6 0 1415.05 1891.32 92.20 o
1 6 0 50.77 55.70 13.35 o
2 6 0 32.68 20.81 9.91 o
3 6 0 275.87 290.37 24.87 o
4 6 0 62.76 100.54 21.38 o
5 6 0 0.09 -15.04 38.54 o
6 6 0 0.29 1.73 29.23 o
1 7 0 52.88 86.73 23.56 o
2 7 0 107.10 110.52 21.38 o
3 7 0 1.74 20.76 18.78 o
4 7 0 37.94 78.88 25.15 o
5 7 0 0.49 40.41 39.43 o
6 7 0 8.93 -65.09 84.67 o
0 8 0 1293.28 1249.82 119.76 o
1 8 0 364.28 331.36 46.56 o
2 8 0 2.98 -2.06 18.79 o
3 8 0 285.63 298.75 37.43 o
4 8 0 103.18 76.35 33.25 o
5 8 0 0.03 12.75 42.14 o
2 9 0 312.66 247.90 47.94 o
3 9 0 175.66 186.74 46.07 o
4 9 0 0.09 26.93 147.16 o
5 9 0 0.46 8.68 45.51 o
2 0 1 22.36 14.75 4.83 o
3 0 1 136.98 121.24 12.77 o
4 0 1 1503.84 1781.91 51.99 o
5 0 1 4.81 5.66 16.72 o
6 0 1 2.08 -63.02 63.02 o
-6 1 1 14.97 -16.79 41.87 o
-5 1 1 109.41 74.60 23.44 o
-4 1 1 20.87 14.41 11.47 o
-3 1 1 52.93 62.28 8.26 o
-2 1 1 1056.49 1016.05 30.92 o
2 1 1 1056.98 969.69 33.45 o
3 1 1 52.92 49.67 7.30 o
4 1 1 20.84 14.57 11.72 o
5 1 1 109.41 62.69 21.82 o
6 1 1 14.96 0.31 26.79 o
-6 2 1 14.34 11.75 25.58 o
-5 2 1 0.85 4.24 21.38 o
-4 2 1 67.14 58.48 16.41 o
-3 2 1 172.83 186.76 12.84 o
-2 2 1 257.22 254.93 14.56 o
2 2 1 257.19 244.93 14.10 o
3 2 1 172.96 189.63 13.13 o
4 2 1 67.22 63.17 18.46 o
5 2 1 0.84 -19.88 19.88 o
6 2 1 14.32 63.55 28.01 o
-6 3 1 25.66 -12.90 27.54 o
-5 3 1 3.53 9.51 22.26 o
-4 3 1 101.45 69.21 18.29 o
-3 3 1 461.49 465.62 23.05 o
-2 3 1 4523.35 4431.12 63.68 o
-1 3 1 3163.03 3139.04 66.57 o
1 3 1 3163.68 3211.67 66.84 o
2 3 1 4522.19 4452.75 61.97 o
3 3 1 461.57 484.07 23.37 o
4 3 1 101.66 139.94 22.89 o
5 3 1 3.54 14.90 20.88 o
6 3 1 25.63 63.53 31.55 o
-6 4 1 7.05 42.96 27.95 o
-5 4 1 34.18 31.89 23.48 o
-4 4 1 54.32 31.66 20.30 o
-3 4 1 121.08 122.94 14.68 o
-2 4 1 54.83 60.27 8.80 o
-1 4 1 707.58 724.45 30.82 o
0 4 1 359.65 290.89 23.44 o
1 4 1 707.24 705.04 27.46 o
2 4 1 54.68 49.11 8.25 o
3 4 1 120.84 98.95 13.46 o
4 4 1 54.38 64.78 18.35 o
5 4 1 34.19 20.30 23.42 o
6 4 1 7.03 -9.14 26.75 o
-6 5 1 2.70 -9.09 27.61 o
-5 5 1 46.12 46.16 42.88 o
-4 5 1 61.32 95.28 18.77 o
-3 5 1 750.14 713.13 33.98 o
-2 5 1 1270.80 1433.91 41.56 o
-1 5 1 771.68 754.64 34.92 o
0 5 1 2427.88 2469.25 66.20 o
1 5 1 771.85 778.84 32.67 o
2 5 1 1271.08 1378.54 37.69 o
3 5 1 749.00 767.41 34.57 o
4 5 1 61.29 9.36 22.87 o
5 5 1 46.12 67.47 30.22 o
6 5 1 2.70 44.64 39.72 o
-6 6 1 10.03 10.64 32.57 o
-5 6 1 17.55 29.60 25.59 o
-4 6 1 30.90 25.31 17.60 o
-3 6 1 87.75 74.17 16.81 o
-2 6 1 4.09 -9.94 9.94 o
-1 6 1 145.73 173.91 22.57 o
0 6 1 1061.38 978.58 43.09 o
1 6 1 145.84 196.10 19.54 o
2 6 1 4.06 -12.44 13.79 o
3 6 1 87.79 84.65 14.93 o
4 6 1 30.87 7.54 17.19 o
5 6 1 17.52 11.94 23.17 o
6 6 1 10.01 6.89 34.61 o
-6 7 1 20.63 62.21 83.98 o
-5 7 1 10.09 -36.85 39.36 o
-4 7 1 104.83 76.55 23.98 o
-3 7 1 36.25 13.81 18.87 o
-2 7 1 325.31 286.99 31.44 o
-1 7 1 288.72 332.11 31.55 o
0 7 1 902.93 837.65 54.62 o
1 7 1 288.90 325.11 31.13 o
2 7 1 325.15 285.54 26.19 o
3 7 1 36.35 4.99 16.98 o
4 7 1 104.83 102.36 25.34 o
5 7 1 10.10 74.11 38.98 o
-5 8 1 4.90 -52.89 52.89 o
-4 8 1 52.80 14.78 29.72 o
-3 8 1 40.73 64.66 27.70 o
-2 8 1 100.21 103.10 29.34 o
-1 8 1 6.64 2.90 27.59 o
0 8 1 20.30 5.56 20.72 o
1 8 1 6.65 -4.33 16.73 o
2 8 1 100.21 86.16 25.94 o
3 8 1 40.77 87.16 41.72 o
4 8 1 52.79 31.32 32.66 o
5 8 1 4.91 -41.26 50.39 o
-5 9 1 21.30 38.31 69.46 o
-4 9 1 10.29 19.98 102.97 o
-3 9 1 171.03 228.10 86.35 o
-2 9 1 36.71 45.22 51.70 o
-1 9 1 147.98 208.01 68.27 o
0 9 1 255.61 230.23 44.92 o
1 9 1 148.15 77.36 48.75 o
2 9 1 36.76 17.63 24.60 o
3 9 1 171.14 156.18 65.40 o
4 9 1 10.27 -15.57 37.17 o
5 9 1 21.31 -33.39 38.20 o
1 10 1 34.27 0.74 36.15 o
2 10 1 93.56 83.21 65.07 o
3 10 1 59.18 31.59 39.48 o
4 10 1 2.10 58.32 86.21 o
5 10 1 6.47 -34.57 44.56 o
2 0 2 637.99 566.03 19.75 o
3 0 2 493.38 643.07 26.52 o
4 0 2 266.21 218.15 19.86 o
5 0 2 24.58 -6.20 19.44 o
6 0 2 0.00 -6.00 40.49 o
-6 1 2 8.06 21.58 44.42 o
-5 1 2 100.65 81.93 56.88 o
-4 1 2 290.86 302.34 22.90 o
-3 1 2 211.75 191.81 13.49 o
-2 1 2 1248.36 1236.21 32.42 o
2 1 2 1246.64 1243.73 34.83 o
3 1 2 211.50 173.05 11.96 o
4 1 2 290.76 277.74 22.12 o
5 1 2 100.69 59.41 27.29 o
6 1 2 8.06 -8.13 26.93 o
-6 2 2 19.01 18.86 25.89 o
-5 2 2 197.10 154.70 33.17 o
-4 2 2 327.21 286.62 24.61 o
-3 2 2 209.56 202.74 14.14 o
-2 2 2 1540.54 1623.01 39.05 o
2 2 2 1540.85 1589.19 35.04 o
3 2 2 210.02 226.03 13.84 o
4 2 2 326.81 370.12 33.52 o
5 2 2 197.07 197.13 32.81 o
6 2 2 18.98 2.05 24.66 o
-6 3 2 28.36 17.66 27.07 o
-5 3 2 78.76 67.41 23.91 o
-4 3 2 282.81 258.80 29.83 o
-3 3 2 175.81 202.40 17.92 o
-2 3 2 1591.05 1668.88 43.13 o
-1 3 2 1886.00 1555.25 89.41 o
1 3 2 1886.28 1620.24 65.54 o
2 3 2 1591.77 1702.66 38.44 o
3 3 2 175.56 184.95 15.62 o
4 3 2 282.88 300.89 31.82 o
5 3 2 78.85 70.07 24.37 o
6 3 2 28.44 5.27 28.28 o
-6 4 2 18.60 2.32 30.94 o
-5 4 2 3.89 41.83 25.57 o
-4 4 2 38.27 20.17 16.48 o
-3 4 2 883.56 877.63 38.21 o
-2 4 2 895.12 972.66 34.68 o
-1 4 2 3026.48 2769.43 74.54 o
0 4 2 5252.78 5313.35 96.30 o
1 4 2 3026.64 2788.21 58.00 o
2 4 2 895.31 995.17 29.30 o
3 4 2 882.64 890.09 35.10 o
4 4 2 38.29 48.44 15.37 o
5 4 2 3.89 6.92 20.13 o
6 4 2 18.62 116.26 103.56 o
-6 5 2 15.21 -2.02 30.31 o
-5 5 2 75.86 132.79 33.88 o
-4 5 2 130.35 146.14 22.22 o
-3 5 2 599.97 686.81 38.49 o
-2 5 2 209.79 217.58 18.10 o
-1 5 2 507.69 517.52 36.57 o
0 5 2 577.48 637.89 33.10 o
1 5 2 508.04 553.90 28.92 o
2 5 2 209.72 201.57 15.19 o
3 5 2 600.44 676.47 34.23 o
4 5 2 130.19 92.58 18.92 o
5 5 2 75.81 105.87 32.81 o
6 5 2 15.20 22.35 30.34 o
-6 6 2 10.56 22.83 34.09 o
-5 6 2 21.39 32.08 26.77 o
-4 6 2 27.64 8.21 18.02 o
-3 6 2 565.79 575.09 37.14 o
-2 6 2 26.23 9.06 12.29 o
-1 6 2 1529.77 1949.07 121.99 o
0 6 2 1207.65 1021.37 46.13 o
1 6 2 1528.92 1488.87 51.32 o
2 6 2 26.14 6.95 12.32 o
3 6 2 565.42 540.84 39.67 o
4 6 2 27.63 32.80 16.22 o
5 6 2 21.41 56.30 30.27 o
6 6 2 10.55 15.72 38.88 o
-5 7 2 45.38 72.45 47.83 o
-4 7 2 45.03 33.61 22.42 o
-3 7 2 25.61 30.22 23.87 o
-2 7 2 16.26 19.34 17.59 o
-1 7 2 673.63 664.74 41.86 o
0 7 2 237.85 213.90 29.18 o
1 7 2 673.27 627.38 40.94 o
2 7 2 16.27 12.48 19.37 o
3 7 2 25.57 27.06 18.22 o
4 7 2 45.05 43.72 25.27 o
5 7 2 45.37 36.72 40.67 o
-5 8 2 5.84 25.70 39.05 o
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-3 8 2 499.33 759.46 86.26 o
-2 8 2 7.67 21.85 21.58 o
-1 8 2 43.56 78.44 22.07 o
0 8 2 403.24 411.56 41.99 o
1 8 2 43.42 81.45 20.47 o
2 8 2 7.66 4.47 19.20 o
3 8 2 499.32 498.68 49.24 o
4 8 2 357.20 231.70 54.06 o
5 8 2 5.83 8.90 42.76 o
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-4 9 2 55.71 73.73 47.66 o
-3 9 2 98.93 81.73 39.76 o
-2 9 2 136.23 109.62 55.24 o
-1 9 2 101.59 77.37 33.15 o
0 9 2 636.40 682.80 71.30 o
1 9 2 101.46 92.16 34.06 o
2 9 2 136.12 80.92 25.02 o
3 9 2 98.71 200.76 44.96 o
4 9 2 55.71 72.72 44.41 o
5 9 2 5.75 3.23 37.93 o
-4 10 2 18.66 129.22 78.17 o
-3 10 2 173.14 173.37 86.62 o
-2 10 2 44.95 11.48 42.81 o
-1 10 2 171.99 156.74 71.82 o
0 10 2 146.07 134.38 41.05 o
1 10 2 171.82 66.83 75.50 o
2 10 2 44.95 -11.88 39.66 o
3 10 2 173.05 146.67 48.86 o
4 10 2 18.62 37.10 43.34 o
5 10 2 18.82 12.20 58.42 o
0 11 2 2.18 -34.38 50.98 o
1 11 2 7.99 49.00 50.30 o
2 11 2 48.82 -29.82 53.15 o
3 11 2 11.98 36.88 47.09 o
4 11 2 4.89 -43.36 43.36 o
2 0 3 640.26 491.44 19.00 o
3 0 3 886.43 955.80 27.50 o
4 0 3 9.75 19.49 11.03 o
5 0 3 31.69 17.83 21.55 o
6 0 3 4.60 10.25 104.22 o
-6 1 3 59.09 47.76 38.79 o
-5 1 3 137.44 122.55 28.03 o
-4 1 3 102.03 85.77 14.55 o
-3 1 3 524.62 645.80 25.15 o
-2 1 3 2468.32 2268.58 45.57 o
2 1 3 2469.39 2271.00 43.95 o
3 1 3 525.38 642.63 23.40 o
4 1 3 102.19 93.70 14.90 o
5 1 3 137.37 101.74 24.85 o
6 1 3 59.08 -29.92 29.92 o
-6 2 3 11.30 -24.05 27.79 o
-5 2 3 11.58 14.49 19.59 o
-4 2 3 68.18 64.86 21.25 o
-3 2 3 6.69 4.96 7.36 o
-2 2 3 589.60 634.60 23.28 o
2 2 3 589.43 663.96 23.47 o
3 2 3 6.65 -7.47 7.47 o
4 2 3 68.27 67.01 16.63 o
5 2 3 11.56 -24.80 24.80 o
6 2 3 11.29 -31.37 31.37 o
-6 3 3 2.25 20.14 26.88 o
-5 3 3 7.84 4.47 20.77 o
-4 3 3 151.84 91.88 29.50 o
-3 3 3 405.50 444.20 24.33 o
-2 3 3 847.96 920.05 35.45 o
-1 3 3 6127.56 5878.72 142.66 o
1 3 3 6125.88 6121.01 101.80 o
2 3 3 848.33 911.51 30.30 o
3 3 3 405.15 446.86 24.19 o
4 3 3 151.74 158.37 25.47 o
5 3 3 7.85 28.02 23.46 o
6 3 3 2.27 -14.33 27.34 o
-6 4 3 4.11 31.91 29.78 o
-5 4 3 14.51 27.51 23.17 o
-4 4 3 25.90 16.41 15.26 o
-3 4 3 51.00 60.29 13.04 o
-2 4 3 770.23 862.95 34.54 o
-1 4 3 150.74 139.74 17.66 o
0 4 3 174.52 150.49 17.17 o
1 4 3 151.32 138.77 13.40 o
2 4 3 771.79 889.73 30.46 o
3 4 3 50.84 52.74 12.55 o
4 4 3 25.81 31.48 14.52 o
5 4 3 14.53 19.50 21.36 o
6 4 3 4.09 -1.31 27.73 o
-6 5 3 9.32 7.55 49.08 o
-5 5 3 2.92 -27.83 27.83 o
-4 5 3 18.97 -21.33 21.33 o
-3 5 3 45.02 28.61 17.91 o
-2 5 3 1640.64 1902.48 75.73 o
-1 5 3 1996.76 1939.40 68.67 o
0 5 3 1276.98 1129.06 43.92 o
1 5 3 1995.02 1943.92 52.47 o
2 5 3 1640.74 1866.22 46.58 o
3 5 3 45.08 53.93 12.75 o
4 5 3 18.99 4.09 16.96 o
5 5 3 2.93 -27.14 27.14 o
6 5 3 9.31 -17.55 29.32 o
-6 6 3 26.22 76.84 40.86 o
-5 6 3 50.63 -3.13 36.45 o
-4 6 3 217.75 225.89 29.72 o
-3 6 3 5.02 34.68 17.13 o
-2 6 3 436.89 457.56 42.48 o
-1 6 3 289.88 310.24 25.99 o
0 6 3 26.77 21.61 12.16 o
1 6 3 290.09 265.85 21.88 o
2 6 3 436.86 421.40 30.82 o
3 6 3 5.04 3.73 16.94 o
4 6 3 217.56 309.66 35.42 o
5 6 3 50.69 49.85 80.88 o
6 6 3 26.21 32.62 55.59 o
-5 7 3 0.38 -2.30 39.61 o
-4 7 3 132.27 101.90 27.54 o
-3 7 3 226.99 271.85 58.14 o
-2 7 3 32.14 23.98 19.52 o
-1 7 3 473.97 444.82 33.33 o
0 7 3 773.17 924.04 48.53 o
1 7 3 473.33 429.80 27.72 o
2 7 3 32.22 35.74 18.33 o
3 7 3 227.18 303.56 36.57 o
4 7 3 132.43 137.42 32.16 o
5 7 3 0.38 30.88 65.70 o
-5 8 3 3.77 1.60 49.84 o
-4 8 3 105.66 15.72 101.07 o
-3 8 3 120.47 130.24 40.86 o
-2 8 3 42.49 15.78 22.78 o
-1 8 3 81.09 38.14 21.48 o
0 8 3 981.21 1029.94 63.79 o
1 8 3 81.01 81.72 18.65 o
2 8 3 42.48 50.97 19.06 o
3 8 3 120.43 153.94 32.02 o
4 8 3 105.58 50.00 29.59 o
5 8 3 3.76 9.00 44.24 o
-5 9 3 7.07 -51.36 51.36 o
-4 9 3 48.95 43.18 44.73 o
-3 9 3 18.16 25.58 40.45 o
-2 9 3 36.83 19.11 22.97 o
-1 9 3 33.94 58.60 30.34 o
0 9 3 25.28 38.21 23.43 o
1 9 3 34.01 41.82 25.85 o
2 9 3 36.86 21.88 20.17 o
3 9 3 18.21 34.64 29.58 o
4 9 3 49.08 69.36 32.58 o
5 9 3 7.07 2.61 43.63 o
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5 10 3 0.60 -10.01 42.39 o
-3 11 3 6.29 36.33 66.68 o
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0 11 3 4.72 -9.45 34.88 o
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2 1 4 360.32 315.54 16.33 o
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-3 2 4 311.00 316.20 18.52 o
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2 2 4 84.17 82.40 9.88 o
3 2 4 310.34 342.72 18.13 o
4 2 4 10.11 -14.53 14.53 o
5 2 4 13.08 2.29 20.82 o
6 2 4 30.31 60.81 30.88 o
-6 3 4 1.97 -25.55 28.71 o
-5 3 4 66.65 75.47 24.54 o
-4 3 4 4.44 -17.04 17.04 o
-3 3 4 477.81 557.18 27.54 o
-2 3 4 175.69 175.24 22.61 o
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1 3 4 7816.23 7620.46 107.79 o
2 3 4 175.86 166.58 14.81 o
3 3 4 477.88 606.57 28.45 o
4 3 4 4.42 -4.01 16.84 o
5 3 4 66.58 63.80 22.09 o
6 3 4 1.98 27.41 27.87 o
-6 4 4 0.01 44.77 36.41 o
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-4 4 4 37.13 54.97 18.20 o
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1 4 4 0.24 -5.61 7.12 o
2 4 4 138.11 123.99 12.47 o
3 4 4 343.45 344.02 24.12 o
4 4 4 37.01 90.13 18.29 o
5 4 4 34.28 11.12 22.86 o
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