#------------------------------------------------------------------------------
#$Date: 2021-05-26 08:02:04 +0300 (Wed, 26 May 2021) $
#$Revision: 265498 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/88/2108816.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_2108816
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   5.9706
_cell_length_b                   13.3680
_cell_length_c                   31.8320
_exptl_crystal_F_000             1024.00
_reflns_d_resolution_high        0.8413
_cod_data_source_file            eb50680minUV_075GPasup13.hkl
_cod_data_source_block           0minUV_075GPa
_shelx_title                     ' 0minuv_0.75GPa.res in P2(1)2(1)2(1)'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            156.79
_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 0 244.70 245.30 15.06 o
4 0 0 502.08 589.50 64.75 o
6 0 0 95.24 47.42 88.17 o
1 1 0 543.43 472.48 14.44 o
2 1 0 1804.64 1707.55 27.10 o
3 1 0 1658.91 1621.26 29.87 o
4 1 0 24.33 7.40 15.19 o
5 1 0 386.59 490.01 52.98 o
6 1 0 58.81 36.09 58.35 o
7 1 0 65.52 206.72 97.31 o
2 2 0 172.64 192.03 10.97 o
3 2 0 6347.54 6597.26 104.68 o
4 2 0 237.51 280.55 14.92 o
5 2 0 1.79 13.47 18.70 o
6 2 0 80.25 52.51 58.67 o
7 2 0 1.72 14.13 69.58 o
2 3 0 154.84 157.13 13.44 o
3 3 0 38.76 39.33 8.53 o
4 3 0 28.11 18.32 5.91 o
5 3 0 28.52 16.64 17.41 o
6 3 0 7.67 49.21 34.35 o
3 4 0 1432.75 1570.55 72.78 o
4 4 0 19.05 12.83 9.54 o
5 4 0 1.00 -17.13 17.13 o
6 4 0 1.99 -18.19 25.96 o
4 5 0 477.78 448.10 72.51 o
5 5 0 57.46 64.90 19.81 o
6 5 0 2.42 123.51 85.84 o
1 0 1 1294.43 1306.08 19.36 o
2 0 1 0.23 -2.40 2.40 o
3 0 1 337.57 343.88 12.60 o
4 0 1 2955.18 3372.12 96.69 o
5 0 1 6.54 2.26 33.13 o
6 0 1 5.95 -22.05 52.77 o
7 0 1 23.05 27.91 93.85 o
-7 1 1 12.53 67.67 96.32 o
-6 1 1 41.36 -11.06 44.46 o
-5 1 1 213.76 237.22 47.14 o
-4 1 1 27.47 42.42 15.75 o
-3 1 1 171.60 187.61 13.15 o
-2 1 1 1010.92 1003.15 17.51 o
-1 1 1 12374.13 11440.74 235.87 o
0 1 1 285.66 241.30 19.02 o
1 1 1 12378.89 11268.63 268.72 o
2 1 1 1011.72 999.72 20.41 o
3 1 1 172.11 180.64 10.22 o
4 1 1 27.40 6.31 9.99 o
5 1 1 213.82 288.69 57.52 o
6 1 1 41.36 3.13 59.02 o
7 1 1 12.53 66.44 102.00 o
-7 2 1 12.42 106.88 75.70 o
-6 2 1 73.23 83.02 60.77 o
-5 2 1 2.00 -7.80 16.47 o
-4 2 1 78.37 62.87 13.19 o
-3 2 1 110.11 115.41 9.59 o
-2 2 1 347.06 337.34 15.64 o
1 2 1 3960.73 3858.55 197.84 o
2 2 1 347.06 364.62 15.58 o
3 2 1 110.11 104.43 9.38 o
4 2 1 78.54 76.89 14.71 o
5 2 1 1.99 -16.61 28.30 o
6 2 1 73.12 66.13 71.79 o
7 2 1 12.49 -2.77 92.09 o
-6 3 1 66.61 129.04 50.30 o
-5 3 1 53.91 30.92 20.95 o
-4 3 1 209.07 193.33 11.33 o
-3 3 1 692.32 717.25 24.08 o
-2 3 1 5875.84 5906.15 197.19 o
2 3 1 5875.25 6132.67 189.11 o
3 3 1 692.44 788.65 26.25 o
4 3 1 209.21 210.28 14.08 o
5 3 1 53.98 39.55 15.95 o
6 3 1 66.61 74.80 48.36 o
-6 4 1 25.81 16.00 42.83 o
-5 4 1 86.18 123.77 25.72 o
-4 4 1 145.68 121.80 14.04 o
-3 4 1 83.63 71.74 19.70 o
-2 4 1 168.40 119.40 47.59 o
2 4 1 168.20 144.65 16.03 o
3 4 1 83.42 74.54 13.49 o
4 4 1 145.91 134.21 13.89 o
5 4 1 86.21 69.04 15.00 o
6 4 1 25.72 11.53 46.60 o
-6 5 1 5.00 205.82 167.33 o
-5 5 1 66.43 87.57 20.61 o
-4 5 1 51.70 71.97 31.87 o
-3 5 1 1187.26 1080.60 85.01 o
3 5 1 1185.63 1250.38 110.91 o
4 5 1 51.74 37.79 31.04 o
5 5 1 66.38 92.35 33.45 o
6 5 1 5.00 14.51 90.18 o
1 0 2 6841.85 5981.57 112.04 o
2 0 2 1077.93 1011.55 16.96 o
3 0 2 621.36 637.54 24.33 o
4 0 2 433.49 458.04 33.19 o
5 0 2 86.02 101.21 69.83 o
6 0 2 1.06 -6.55 44.84 o
7 0 2 83.46 160.29 113.86 o
-6 1 2 4.31 21.41 45.26 o
-4 1 2 386.44 382.68 22.91 o
-3 1 2 29.07 26.88 6.50 o
-2 1 2 1630.23 1548.87 29.12 o
-1 1 2 3090.87 2903.90 55.65 o
0 1 2 178.21 174.62 4.89 o
1 1 2 3089.28 2831.70 63.36 o
2 1 2 1628.24 1489.49 31.03 o
3 1 2 28.93 21.72 6.63 o
4 1 2 386.23 354.46 24.02 o
5 1 2 179.85 368.03 76.16 o
6 1 2 4.30 -170.73 187.83 o
7 1 2 24.06 25.44 105.71 o
-7 2 2 6.26 142.82 72.47 o
-6 2 2 11.70 287.73 276.37 o
-5 2 2 361.39 410.03 38.34 o
-4 2 2 397.34 420.88 17.75 o
-3 2 2 300.54 311.14 13.79 o
-2 2 2 1675.56 1707.75 38.69 o
-1 2 2 837.37 821.39 31.83 o
0 2 2 9471.43 8064.00 573.23 o
1 2 2 838.39 942.06 70.43 o
2 2 2 1675.84 1679.56 41.98 o
3 2 2 301.54 271.42 13.88 o
4 2 2 396.81 386.60 21.48 o
5 2 2 361.10 357.02 57.35 o
6 2 2 11.66 -42.42 53.56 o
7 2 2 6.27 -91.04 91.04 o
-6 3 2 78.43 46.12 51.07 o
-5 3 2 173.63 165.87 24.00 o
-4 3 2 554.06 604.36 22.23 o
-3 3 2 128.27 131.47 10.22 o
-2 3 2 2592.29 2666.47 107.56 o
-1 3 2 2463.34 1861.46 159.55 o
1 3 2 2463.76 2147.33 121.70 o
2 3 2 2593.17 2777.09 92.43 o
3 3 2 127.80 118.73 13.00 o
4 3 2 554.25 536.71 37.32 o
5 3 2 173.78 161.54 26.32 o
6 3 2 78.60 111.94 31.69 o
-6 4 2 19.49 0.84 50.18 o
-5 4 2 11.16 23.07 17.06 o
-4 4 2 33.95 31.24 12.73 o
-3 4 2 1067.87 988.40 47.11 o
-2 4 2 1533.43 1577.16 71.89 o
1 4 2 2670.69 2512.48 185.97 o
2 4 2 1533.71 1740.44 64.04 o
3 4 2 1066.47 1156.41 42.52 o
4 4 2 33.95 57.60 19.69 o
5 4 2 11.16 12.49 10.46 o
6 4 2 19.53 -29.19 56.87 o
-6 5 2 58.91 38.56 102.74 o
-5 5 2 149.38 188.65 48.48 o
-4 5 2 324.24 309.32 31.22 o
-3 5 2 970.79 872.42 129.97 o
3 5 2 971.71 1007.64 48.87 o
4 5 2 323.80 344.81 31.29 o
5 5 2 149.27 179.74 36.72 o
6 5 2 58.89 29.30 41.49 o
-5 6 2 101.92 126.76 53.94 o
-4 6 2 88.91 82.38 37.65 o
4 6 2 88.86 145.77 82.24 o
5 6 2 102.00 47.09 50.18 o
1 0 3 11449.01 10448.47 283.67 o
2 0 3 757.05 685.96 13.77 o
3 0 3 1307.90 1459.87 26.73 o
4 0 3 14.25 19.36 10.90 o
5 0 3 129.54 110.22 42.95 o
6 0 3 0.07 -53.24 53.24 o
7 0 3 7.91 8.40 103.48 o
-7 1 3 7.78 111.88 111.63 o
-6 1 3 143.06 100.28 50.42 o
-5 1 3 231.02 252.44 49.58 o
-4 1 3 44.74 55.74 17.30 o
-3 1 3 773.21 849.82 23.71 o
-2 1 3 2880.21 2721.40 52.26 o
-1 1 3 1316.60 1302.31 26.51 o
0 1 3 10981.71 10116.91 228.04 o
1 1 3 1315.75 1288.51 28.11 o
2 1 3 2881.74 2612.57 59.56 o
3 1 3 773.98 795.04 21.28 o
4 1 3 44.84 51.33 10.46 o
5 1 3 230.78 227.83 20.32 o
6 1 3 143.05 208.29 175.72 o
7 1 3 7.77 -91.32 91.32 o
-7 2 3 61.89 1619.91 319.34 o
-6 2 3 22.20 -41.13 53.05 o
-5 2 3 30.83 44.66 20.41 o
-4 2 3 120.86 125.39 12.39 o
-3 2 3 18.01 25.63 9.94 o
-2 2 3 419.12 437.50 14.60 o
-1 2 3 6887.11 6504.62 141.21 o
0 2 3 174.20 193.47 9.18 o
1 2 3 6886.34 6392.33 133.54 o
2 2 3 419.21 414.68 15.22 o
3 2 3 17.81 8.18 10.11 o
4 2 3 121.00 86.00 14.15 o
5 2 3 30.81 17.92 16.01 o
6 2 3 22.19 4.20 59.42 o
7 2 3 61.85 21.52 101.51 o
-6 3 3 14.45 118.54 48.97 o
-5 3 3 43.20 34.51 16.21 o
-4 3 3 218.12 221.12 18.40 o
-3 3 3 959.87 993.45 35.17 o
-2 3 3 874.00 868.70 40.52 o
-1 3 3 6828.64 6389.18 335.67 o
0 3 3 13460.86 12599.96 895.78 o
1 3 3 6827.37 6704.88 244.32 o
2 3 3 874.58 973.96 33.47 o
3 3 3 959.13 1059.51 37.07 o
4 3 3 217.82 208.59 23.43 o
5 3 3 43.33 29.44 12.04 o
6 3 3 14.52 40.30 29.41 o
-6 4 3 7.70 58.10 44.37 o
-5 4 3 59.46 78.02 18.37 o
-4 4 3 31.73 19.19 18.80 o
-3 4 3 48.05 31.31 15.31 o
-2 4 3 1468.16 1483.48 74.63 o
-1 4 3 245.06 218.65 28.65 o
1 4 3 245.96 236.87 19.59 o
2 4 3 1470.30 1669.39 62.59 o
3 4 3 47.87 32.03 14.41 o
4 4 3 31.48 0.94 25.77 o
5 4 3 59.53 37.90 18.55 o
6 4 3 7.67 215.55 101.27 o
-6 5 3 41.58 26.61 48.36 o
-5 5 3 46.09 -9.60 24.69 o
-4 5 3 34.74 14.65 11.51 o
-3 5 3 159.29 126.75 22.47 o
-2 5 3 1873.05 1707.91 91.89 o
2 5 3 1873.58 2154.96 105.39 o
3 5 3 159.29 187.43 23.47 o
4 5 3 34.76 -11.69 22.64 o
5 5 3 46.09 88.99 36.37 o
6 5 3 41.57 78.92 71.35 o
-6 6 3 106.23 139.79 90.89 o
-5 6 3 138.02 110.08 48.77 o
-4 6 3 737.64 676.99 79.01 o
-3 6 3 57.48 119.54 67.42 o
3 6 3 57.55 56.32 35.84 o
4 6 3 737.09 773.55 43.74 o
5 6 3 138.21 152.53 52.66 o
6 6 3 106.17 235.12 242.78 o
1 0 4 2045.43 1821.45 137.81 o
2 0 4 41.88 47.76 6.84 o
3 0 4 64.47 67.11 10.28 o
4 0 4 38.49 34.59 9.24 o
5 0 4 178.98 175.35 28.61 o
6 0 4 14.03 -54.42 54.42 o
7 0 4 8.89 -78.54 94.34 o
-7 1 4 2.37 108.15 66.57 o
-6 1 4 31.20 18.00 48.06 o
-5 1 4 69.06 61.44 22.31 o
-4 1 4 545.36 598.14 25.14 o
-3 1 4 155.70 154.48 9.09 o
-2 1 4 421.13 446.96 12.30 o
-1 1 4 1389.63 1325.85 27.52 o
0 1 4 32.60 32.03 2.21 o
1 1 4 1390.21 1268.00 28.13 o
2 1 4 421.64 452.17 15.05 o
3 1 4 156.13 153.38 10.85 o
4 1 4 545.45 530.72 29.50 o
5 1 4 69.13 84.07 19.31 o
6 1 4 31.16 53.75 90.19 o
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-3 2 4 512.01 565.94 16.84 o
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0 2 4 34.37 35.85 3.20 o
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2 2 4 43.09 31.72 9.11 o
3 2 4 511.16 527.97 26.06 o
4 2 4 12.55 2.85 9.12 o
5 2 4 32.59 12.92 11.09 o
6 2 4 51.41 -39.95 84.26 o
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-6 3 4 8.02 24.89 57.85 o
-5 3 4 192.21 227.01 19.96 o
-4 3 4 20.32 13.04 11.13 o
-3 3 4 609.37 711.97 48.01 o
-2 3 4 416.77 483.01 17.31 o
-1 3 4 9167.88 8636.19 219.01 o
0 3 4 3803.32 3451.67 115.06 o
1 3 4 9165.47 8598.91 207.12 o
2 3 4 417.22 455.77 18.38 o
3 3 4 609.41 677.71 60.99 o
4 3 4 20.28 26.18 15.63 o
5 3 4 191.99 166.46 18.79 o
6 3 4 7.98 36.80 57.39 o
-6 4 4 0.91 791.56 366.27 o
-5 4 4 49.15 33.58 35.00 o
-4 4 4 46.47 61.82 28.69 o
-3 4 4 476.21 454.31 29.94 o
-2 4 4 393.15 393.44 21.20 o
-1 4 4 35.76 41.75 13.04 o
0 4 4 4569.31 4098.41 218.15 o
1 4 4 36.00 45.78 9.20 o
2 4 4 393.98 399.32 20.85 o
3 4 4 476.92 503.90 23.07 o
4 4 4 46.36 78.86 28.56 o
5 4 4 49.16 40.68 34.65 o
6 4 4 0.92 132.05 108.92 o
-6 5 4 2.18 -7.93 86.81 o
-5 5 4 11.08 54.95 52.26 o
-4 5 4 101.49 107.54 31.82 o
-3 5 4 193.69 167.55 27.79 o
-2 5 4 790.87 767.53 46.15 o
-1 5 4 725.94 690.25 52.11 o
1 5 4 726.82 761.67 49.23 o
2 5 4 790.38 845.15 63.99 o
3 5 4 193.69 241.75 22.15 o
4 5 4 101.48 78.07 27.58 o
5 5 4 11.03 10.40 34.93 o
6 5 4 2.19 -33.22 76.98 o
-6 6 4 62.93 41.07 133.98 o
-5 6 4 172.37 184.70 36.00 o
-4 6 4 661.04 580.82 26.56 o
-3 6 4 0.47 -22.16 34.89 o
-2 6 4 925.20 730.30 60.23 o
2 6 4 925.21 1012.77 115.36 o
3 6 4 0.49 16.27 16.79 o
4 6 4 661.91 731.03 37.22 o
5 6 4 172.24 167.12 46.40 o
6 6 4 62.90 39.94 83.34 o
2 0 5 666.04 665.77 26.65 o
3 0 5 37.04 40.08 5.81 o
4 0 5 0.08 7.03 8.52 o
5 0 5 198.62 229.10 22.89 o
6 0 5 27.70 -5.16 58.14 o
7 0 5 23.54 -45.44 107.43 o
-7 1 5 2.44 -62.99 62.99 o
-6 1 5 121.77 185.68 67.02 o
-5 1 5 12.74 41.44 21.04 o
-4 1 5 32.20 30.85 10.65 o
-3 1 5 488.63 554.42 17.28 o
-2 1 5 2680.37 2630.50 52.42 o
-1 1 5 5405.02 5057.48 150.75 o
0 1 5 1820.58 1779.28 54.84 o
1 1 5 5407.88 4978.18 121.63 o
2 1 5 2679.12 2540.50 53.54 o
3 1 5 488.46 485.13 21.10 o
4 1 5 32.29 28.33 10.76 o
5 1 5 12.81 17.68 12.69 o
6 1 5 121.78 75.77 66.23 o
7 1 5 2.42 -140.32 148.80 o
-6 2 5 28.59 30.20 46.50 o
-5 2 5 64.30 32.07 19.94 o
-4 2 5 102.42 94.78 17.50 o
-3 2 5 34.15 48.83 9.88 o
-2 2 5 302.24 266.76 11.84 o
-1 2 5 8379.80 8110.96 137.95 o
0 2 5 308.22 343.37 9.77 o
1 2 5 8377.24 7853.79 141.31 o
2 2 5 301.41 284.88 16.89 o
3 2 5 34.16 56.76 19.86 o
4 2 5 102.35 100.16 14.48 o
5 2 5 64.21 44.14 10.80 o
6 2 5 28.59 22.42 85.94 o
-6 3 5 81.64 -38.99 67.76 o
-5 3 5 83.96 108.13 17.07 o
-4 3 5 33.15 15.15 26.28 o
-3 3 5 1239.35 1359.00 51.08 o
-2 3 5 164.31 167.02 9.24 o
-1 3 5 99.92 93.76 10.05 o
0 3 5 502.17 466.70 16.62 o
1 3 5 99.93 91.14 6.13 o
2 3 5 164.16 159.17 10.81 o
3 3 5 1238.47 1320.23 55.58 o
4 3 5 32.96 76.87 37.93 o
5 3 5 83.85 77.27 18.35 o
6 3 5 81.64 54.56 69.19 o
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-5 4 5 227.60 167.07 29.71 o
-4 4 5 0.44 16.52 29.53 o
-3 4 5 327.13 330.48 18.80 o
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0 4 5 25.81 31.95 13.05 o
1 4 5 290.46 309.89 13.99 o
2 4 5 3776.91 4372.91 105.37 o
3 4 5 327.74 321.56 18.47 o
4 4 5 0.44 -20.01 26.74 o
5 4 5 227.47 271.39 73.04 o
6 4 5 31.68 -140.70 229.19 o
-6 5 5 3.47 41.08 29.42 o
-5 5 5 36.05 -16.72 26.44 o
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1 5 5 1234.06 1102.77 66.77 o
2 5 5 35.49 -7.01 13.81 o
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2 1 6 542.32 512.06 20.73 o
3 1 6 32.07 35.06 8.20 o
4 1 6 30.59 22.63 13.41 o
5 1 6 25.63 35.72 19.77 o
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-1 2 6 423.81 422.74 13.74 o
0 2 6 5728.35 5529.14 111.91 o
1 2 6 423.29 374.64 10.35 o
2 2 6 978.27 993.29 30.00 o
3 2 6 49.93 53.43 16.71 o
4 2 6 29.17 22.14 12.03 o
5 2 6 75.55 60.75 14.55 o
6 2 6 25.28 12.18 87.48 o
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-1 3 6 5604.16 5535.29 104.53 o
0 3 6 2115.86 2080.89 44.42 o
1 3 6 5604.55 5416.77 109.59 o
2 3 6 1222.05 1262.70 35.16 o
3 3 6 1418.69 1455.70 51.96 o
4 3 6 8.12 42.45 27.32 o
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6 4 6 8.47 84.47 96.07 o
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