#------------------------------------------------------------------------------
#$Date: 2021-05-26 08:02:04 +0300 (Wed, 26 May 2021) $
#$Revision: 265498 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/88/2108818.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_2108818
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   5.9907
_cell_length_b                   13.3010
_cell_length_c                   31.9280
_exptl_crystal_F_000             1024.00
_reflns_d_resolution_high        0.8411
_cod_data_source_file            eb506844hUV_075GPasup15.hkl
_cod_data_source_block           44hUV_075GPa
_shelx_title                     '   44hUV_0.75GPa.res'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            151.24
_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 0 196.02 207.92 9.70 o
4 0 0 622.57 768.86 72.22 o
6 0 0 6.09 323.57 143.49 o
1 1 0 430.01 356.76 11.31 o
2 1 0 1239.18 1055.79 16.47 o
3 1 0 1283.12 1309.08 23.86 o
4 1 0 18.75 29.12 22.42 o
5 1 0 239.10 261.38 61.18 o
6 1 0 8.71 -70.70 70.70 o
7 1 0 24.64 48.79 153.69 o
2 2 0 640.05 730.46 24.21 o
3 2 0 5318.95 5435.34 74.15 o
4 2 0 210.14 253.23 15.82 o
5 2 0 19.21 -17.01 23.51 o
6 2 0 51.82 11.37 108.45 o
7 2 0 3.21 104.24 128.59 o
2 3 0 157.18 157.92 19.20 o
3 3 0 46.76 39.89 18.29 o
4 3 0 17.91 14.71 6.37 o
5 3 0 14.89 29.50 25.84 o
6 3 0 3.68 -32.51 45.81 o
3 4 0 1242.39 1298.73 45.85 o
4 4 0 5.44 14.05 10.79 o
5 4 0 0.61 15.48 16.78 o
6 4 0 10.99 16.53 70.82 o
4 5 0 205.83 260.12 37.66 o
5 5 0 14.72 27.51 23.61 o
6 5 0 0.30 -199.60 282.77 o
1 0 1 1506.33 1363.29 17.20 o
2 0 1 15.45 14.67 5.47 o
3 0 1 148.55 172.33 12.79 o
4 0 1 1916.83 2262.48 74.01 o
5 0 1 6.95 61.14 43.26 o
6 0 1 0.02 39.41 89.20 o
7 0 1 12.07 36.59 141.94 o
-7 1 1 14.17 -43.25 144.60 o
-6 1 1 13.68 14.01 63.31 o
-5 1 1 138.82 52.84 73.66 o
-4 1 1 23.42 12.58 24.74 o
-3 1 1 65.60 90.95 13.37 o
-2 1 1 1030.26 1067.69 16.79 o
-1 1 1 12477.33 11643.63 200.85 o
0 1 1 343.21 328.68 21.96 o
1 1 1 12481.63 11616.99 208.70 o
2 1 1 1030.91 1095.36 19.27 o
3 1 1 65.85 80.90 10.57 o
4 1 1 23.38 44.55 12.77 o
5 1 1 138.83 108.30 78.46 o
6 1 1 13.67 -71.44 71.44 o
7 1 1 14.16 37.70 153.03 o
-7 2 1 3.77 -21.25 83.86 o
-6 2 1 27.46 151.25 135.47 o
-5 2 1 1.47 41.29 23.00 o
-4 2 1 76.29 49.09 13.11 o
-3 2 1 100.29 103.77 10.96 o
-2 2 1 250.83 254.95 17.63 o
1 2 1 3311.18 2687.86 119.69 o
2 2 1 250.80 271.29 21.16 o
3 2 1 100.30 101.45 8.82 o
4 2 1 76.41 54.58 13.95 o
5 2 1 1.47 -15.87 22.66 o
6 2 1 27.42 185.18 108.42 o
7 2 1 3.80 -24.42 140.91 o
-6 3 1 32.49 107.73 54.84 o
-5 3 1 14.80 -0.41 24.74 o
-4 3 1 137.56 125.65 12.00 o
-3 3 1 603.30 585.43 28.58 o
-2 3 1 5101.35 4979.63 174.46 o
2 3 1 5100.56 5113.83 138.07 o
3 3 1 603.48 564.25 24.95 o
4 3 1 137.72 118.17 14.70 o
5 3 1 14.82 -23.00 23.00 o
6 3 1 32.47 -5.43 37.34 o
-6 4 1 10.20 9.98 32.01 o
-5 4 1 46.10 40.63 19.37 o
-4 4 1 74.57 67.09 14.06 o
-3 4 1 74.30 54.17 23.38 o
-2 4 1 84.35 50.67 22.82 o
2 4 1 84.19 74.75 16.33 o
3 4 1 74.13 33.80 19.41 o
4 4 1 74.69 43.42 10.57 o
5 4 1 46.10 18.19 20.18 o
6 4 1 10.16 2.52 63.69 o
-6 5 1 6.49 -40.39 104.52 o
-5 5 1 66.09 42.44 47.17 o
-4 5 1 27.05 8.29 24.87 o
-3 5 1 1015.36 843.64 121.31 o
3 5 1 1014.03 976.96 74.16 o
4 5 1 27.05 61.25 56.52 o
5 5 1 66.09 62.33 67.31 o
6 5 1 6.50 -24.52 69.24 o
1 0 2 6914.10 6059.16 93.35 o
2 0 2 758.52 762.91 12.71 o
3 0 2 505.88 572.21 21.25 o
4 0 2 379.47 291.46 32.26 o
5 0 2 33.69 -50.34 50.34 o
6 0 2 0.00 -65.15 65.15 o
7 0 2 20.04 15.52 141.94 o
-6 1 2 3.81 24.12 62.64 o
-4 1 2 325.05 344.36 38.12 o
-3 1 2 105.18 99.14 8.50 o
-2 1 2 1243.28 1297.93 23.38 o
-1 1 2 2916.06 3001.21 49.28 o
0 1 2 420.95 413.05 8.78 o
1 1 2 2914.50 2952.21 52.50 o
2 1 2 1241.58 1273.02 24.66 o
3 1 2 104.95 108.61 11.93 o
4 1 2 324.93 295.89 23.07 o
6 1 2 3.80 -56.75 110.49 o
7 1 2 9.29 65.65 143.05 o
-7 2 2 1.80 90.46 98.06 o
-6 2 2 17.19 20.15 164.02 o
-5 2 2 216.18 191.00 41.39 o
-4 2 2 382.48 369.02 23.87 o
-3 2 2 278.50 267.15 21.18 o
-2 2 2 1856.74 1729.87 34.22 o
-1 2 2 861.37 935.70 37.90 o
0 2 2 10030.20 9636.71 566.64 o
1 2 2 862.58 988.80 34.99 o
2 2 2 1857.06 1732.13 37.38 o
3 2 2 279.07 264.41 21.62 o
4 2 2 382.06 314.42 26.28 o
5 2 2 216.11 191.90 24.56 o
6 2 2 17.16 200.80 81.24 o
7 2 2 1.81 -144.82 144.82 o
-6 3 2 41.38 -5.03 51.91 o
-5 3 2 106.86 117.94 22.76 o
-4 3 2 317.31 347.01 24.33 o
-3 3 2 141.50 180.61 20.79 o
-2 3 2 1693.03 1642.31 65.60 o
1 3 2 2017.54 1774.75 92.16 o
2 3 2 1693.67 1744.51 58.97 o
3 3 2 141.18 145.57 13.53 o
4 3 2 317.41 317.37 20.63 o
5 3 2 106.97 103.27 28.75 o
6 3 2 41.48 88.17 36.25 o
-6 4 2 21.35 51.46 43.69 o
-5 4 2 10.88 -4.73 24.11 o
-4 4 2 35.67 43.56 13.08 o
-3 4 2 1032.15 1024.69 66.34 o
-2 4 2 1024.47 1127.90 74.89 o
2 4 2 1024.75 1151.70 73.18 o
3 4 2 1030.96 1078.45 44.04 o
4 4 2 35.66 29.54 12.11 o
5 4 2 10.87 -10.18 10.35 o
6 4 2 21.37 23.26 58.28 o
-6 5 2 20.88 70.03 42.25 o
-5 5 2 90.74 71.71 32.01 o
-4 5 2 200.35 153.02 25.29 o
-3 5 2 560.76 545.79 88.96 o
3 5 2 561.41 639.74 47.82 o
4 5 2 200.09 166.98 35.40 o
5 5 2 90.67 154.01 48.82 o
6 5 2 20.87 34.59 51.74 o
-5 6 2 59.34 -8.21 64.76 o
-4 6 2 55.64 5.32 66.31 o
4 6 2 55.60 24.85 33.46 o
5 6 2 59.39 108.97 70.30 o
1 0 3 11285.58 10581.27 241.70 o
2 0 3 563.55 552.03 11.84 o
3 0 3 1098.36 1079.66 25.22 o
4 0 3 7.35 -5.90 17.16 o
5 0 3 44.41 19.24 53.70 o
6 0 3 7.55 -6.92 78.59 o
7 0 3 7.25 -24.17 153.25 o
-7 1 3 7.11 -32.84 114.59 o
-6 1 3 101.77 230.12 71.14 o
-5 1 3 168.94 85.29 62.12 o
-4 1 3 56.81 33.59 23.98 o
-3 1 3 647.48 664.89 23.88 o
-2 1 3 2492.97 2343.36 47.22 o
-1 1 3 1486.93 1496.04 26.02 o
0 1 3 11281.64 10229.39 167.44 o
1 1 3 1486.06 1471.35 29.10 o
2 1 3 2494.14 2291.73 46.63 o
3 1 3 648.32 684.50 34.63 o
4 1 3 56.92 43.51 9.42 o
5 1 3 168.83 151.09 27.86 o
6 1 3 101.75 231.76 130.97 o
7 1 3 7.10 -117.74 260.92 o
-6 2 3 26.13 -10.20 104.86 o
-5 2 3 17.24 3.28 22.18 o
-4 2 3 85.64 69.00 13.46 o
-3 2 3 0.96 4.66 11.15 o
-2 2 3 631.15 676.29 19.07 o
-1 2 3 6433.54 6206.61 121.40 o
0 2 3 274.55 321.61 12.46 o
1 2 3 6432.68 6187.16 109.97 o
2 2 3 631.12 606.42 21.71 o
3 2 3 0.94 10.02 11.46 o
4 2 3 85.72 50.59 17.46 o
5 2 3 17.21 0.45 20.48 o
6 2 3 26.10 80.87 98.71 o
7 2 3 20.59 251.72 338.43 o
-6 3 3 6.03 76.38 53.60 o
-5 3 3 15.60 12.07 25.74 o
-4 3 3 142.77 134.49 13.54 o
-3 3 3 681.48 743.24 26.64 o
-2 3 3 853.11 956.36 49.88 o
-1 3 3 6646.59 6167.76 237.58 o
0 3 3 12957.55 11545.56 680.42 o
1 3 3 6644.79 6290.51 194.53 o
2 3 3 853.59 970.63 32.96 o
3 3 3 681.03 828.54 29.12 o
4 3 3 142.64 89.83 17.30 o
5 3 3 15.65 41.83 34.28 o
6 3 3 6.06 8.09 62.62 o
-6 4 3 3.97 -14.86 34.95 o
-5 4 3 20.97 30.32 17.13 o
-4 4 3 23.49 39.20 22.36 o
-3 4 3 62.23 52.79 31.12 o
-2 4 3 833.93 890.76 47.02 o
-1 4 3 146.33 128.95 22.41 o
1 4 3 147.00 159.96 17.70 o
2 4 3 835.48 992.70 43.26 o
3 4 3 62.11 48.33 19.19 o
4 4 3 23.33 25.28 40.05 o
5 4 3 20.99 13.21 34.38 o
6 4 3 3.96 398.53 128.12 o
-6 5 3 24.37 22.88 85.50 o
-5 5 3 16.52 16.74 27.62 o
-4 5 3 32.84 23.06 25.11 o
-3 5 3 72.38 65.77 29.41 o
-2 5 3 1845.74 1800.78 103.88 o
2 5 3 1846.04 2037.05 100.52 o
3 5 3 72.44 79.40 20.71 o
4 5 3 32.84 8.76 29.75 o
5 5 3 16.53 139.84 47.77 o
6 5 3 24.35 92.69 77.05 o
-5 6 3 71.47 64.30 38.24 o
-4 6 3 350.39 257.33 51.15 o
-3 6 3 7.26 58.11 65.87 o
3 6 3 7.22 3.03 30.26 o
4 6 3 350.13 418.76 37.72 o
5 6 3 71.54 105.72 79.75 o
6 6 3 37.41 182.52 304.72 o
1 0 4 1690.51 1374.80 99.13 o
2 0 4 17.50 14.94 6.75 o
3 0 4 64.82 56.46 6.83 o
4 0 4 5.92 -1.29 10.21 o
5 0 4 147.05 176.72 38.82 o
6 0 4 15.53 -30.41 86.37 o
7 0 4 5.42 -136.17 140.39 o
-7 1 4 2.30 24.47 100.66 o
-6 1 4 25.01 99.49 69.32 o
-5 1 4 47.83 31.05 26.80 o
-4 1 4 412.84 387.13 21.87 o
-3 1 4 143.60 164.36 13.39 o
-2 1 4 298.53 274.12 12.76 o
-1 1 4 1389.23 1299.43 24.76 o
0 1 4 98.80 92.53 3.81 o
1 1 4 1389.60 1353.23 27.44 o
2 1 4 298.69 258.18 11.67 o
3 1 4 143.92 144.18 12.50 o
4 1 4 412.98 341.82 20.85 o
5 1 4 47.92 42.51 27.12 o
6 1 4 25.00 151.58 124.90 o
7 1 4 2.31 -85.90 169.99 o
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2 2 4 70.37 64.27 12.79 o
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0 3 4 4041.64 3707.25 98.62 o
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2 3 4 252.45 244.11 14.91 o
3 3 4 406.15 583.06 54.87 o
4 3 4 12.83 9.80 24.77 o
5 3 4 85.07 99.55 13.68 o
6 3 4 4.17 -5.55 76.70 o
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1 4 4 2.82 -0.66 11.36 o
2 4 4 381.88 360.42 32.44 o
3 4 4 419.87 441.25 26.31 o
4 4 4 44.49 111.59 38.29 o
5 4 4 29.13 13.37 55.39 o
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-5 5 4 6.86 23.16 27.24 o
-4 5 4 47.47 22.23 25.68 o
-3 5 4 151.75 184.09 20.59 o
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1 5 4 739.49 740.50 62.52 o
2 5 4 502.13 532.98 32.57 o
3 5 4 151.67 174.45 28.72 o
4 5 4 47.46 61.43 32.69 o
5 5 4 6.84 35.66 49.04 o
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-6 6 4 27.67 -6.73 104.37 o
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3 6 4 1.12 35.11 21.61 o
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3 0 5 107.02 130.52 9.89 o
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5 0 5 154.97 157.58 40.40 o
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-3 1 5 420.13 466.36 21.52 o
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1 1 5 4935.15 4850.89 97.44 o
2 1 5 2164.36 2114.35 38.92 o
3 1 5 420.11 463.33 24.62 o
4 1 5 25.61 20.92 9.13 o
5 1 5 32.74 54.54 17.66 o
6 1 5 78.68 52.06 76.64 o
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0 2 5 337.27 328.82 8.96 o
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2 2 5 146.15 140.81 18.24 o
3 2 5 39.79 31.82 27.09 o
4 2 5 62.94 71.31 13.61 o
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