#------------------------------------------------------------------------------
#$Date: 2021-03-02 08:04:16 +0200 (Tue, 02 Mar 2021) $
#$Revision: 262343 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/87/2108782.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_2108782
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   7.9846
_cell_length_b                   8.6043
_cell_length_c                   8.1793
_exptl_crystal_F_000             328.00
_reflns_d_resolution_high        0.7658
_cod_data_source_file            um5047Xylitol4_70GPasup12.hkl
_cod_data_source_block           Xylitol4_70GPa
_shelx_title                     ' xyl460 in P212121 No19'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            55.01
_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 0 356.51 385.86 34.85 o
4 0 0 198.26 195.08 12.37 o
8 0 0 0.22 -19.02 19.02 o
1 1 0 222.74 238.45 15.27 o
2 1 0 614.47 609.26 17.45 o
3 1 0 0.01 0.04 1.76 o
5 1 0 40.43 36.97 5.74 o
6 1 0 39.39 35.30 12.41 o
7 1 0 168.92 177.17 21.20 o
8 1 0 43.72 54.36 18.09 o
9 1 0 6.89 -16.28 49.31 o
0 2 0 2174.23 2213.44 60.17 o
1 2 0 2740.53 2762.80 54.63 o
2 2 0 1590.98 1601.60 36.46 o
3 2 0 2010.52 2048.65 44.42 o
4 2 0 53.76 51.74 4.93 o
5 2 0 51.98 55.77 6.15 o
6 2 0 17.35 23.76 5.65 o
8 2 0 81.37 114.53 24.03 o
9 2 0 5.50 -19.69 32.40 o
1 3 0 1076.17 1077.54 25.16 o
2 3 0 773.77 785.42 21.15 o
3 3 0 266.34 267.45 12.83 o
4 3 0 271.26 274.54 14.91 o
5 3 0 0.88 -1.61 4.18 o
6 3 0 55.04 48.71 9.67 o
7 3 0 0.14 -0.29 10.02 o
8 3 0 0.41 7.69 8.67 o
9 3 0 25.22 66.21 60.73 o
0 4 0 23.57 23.80 3.83 o
1 4 0 983.75 1001.75 26.23 o
2 4 0 5.85 4.14 2.37 o
3 4 0 80.81 79.33 8.14 o
4 4 0 133.70 125.13 11.34 o
5 4 0 33.81 33.35 7.78 o
6 4 0 10.28 -2.56 7.47 o
7 4 0 66.18 67.60 20.30 o
8 4 0 20.31 31.06 34.44 o
9 4 0 2.63 -9.66 40.36 o
1 5 0 0.33 -2.31 2.31 o
2 5 0 29.21 26.58 4.04 o
3 5 0 4.79 0.94 3.54 o
4 5 0 79.96 87.11 9.39 o
5 5 0 488.73 517.35 37.66 o
6 5 0 0.58 3.51 8.67 o
7 5 0 1.75 -9.15 9.15 o
8 5 0 63.54 135.51 50.96 o
0 6 0 0.39 1.49 4.56 o
1 6 0 64.89 62.44 7.04 o
2 6 0 1.67 2.30 2.69 o
3 6 0 100.56 95.57 10.45 o
4 6 0 93.64 85.68 10.86 o
5 6 0 58.98 67.62 14.34 o
6 6 0 8.36 -1.90 11.15 o
7 6 0 183.63 197.52 47.67 o
8 6 0 0.00 -6.85 44.29 o
1 7 0 14.09 12.13 4.12 o
2 7 0 34.10 36.24 6.30 o
3 7 0 785.75 800.07 42.52 o
4 7 0 13.25 18.91 5.38 o
5 7 0 9.47 8.93 9.32 o
6 7 0 29.18 13.07 21.92 o
7 7 0 51.98 54.75 18.96 o
1 8 0 2.03 -2.17 5.84 o
2 8 0 5.74 4.50 5.24 o
3 8 0 18.57 12.24 9.31 o
4 8 0 24.53 29.63 11.00 o
5 8 0 12.25 6.27 17.21 o
6 8 0 31.71 7.11 18.08 o
7 8 0 0.01 4.26 11.50 o
1 9 0 0.29 2.68 8.68 o
2 9 0 7.48 8.47 6.21 o
3 9 0 0.82 9.62 11.07 o
4 9 0 174.54 218.06 30.23 o
5 9 0 20.56 24.70 12.72 o
0 10 0 139.32 143.89 39.69 o
1 10 0 7.99 -16.60 17.34 o
2 10 0 1.48 19.84 23.53 o
4 10 0 32.25 51.27 29.28 o
2 0 1 115.55 95.65 20.01 o
3 0 1 58.02 52.66 8.26 o
4 0 1 686.50 763.57 72.18 o
5 0 1 26.19 17.50 12.14 o
6 0 1 426.27 488.48 84.49 o
7 0 1 179.45 180.29 38.98 o
8 0 1 23.71 16.10 17.60 o
9 0 1 19.60 46.53 22.20 o
-10 1 1 7.44 -52.26 117.01 o
-9 1 1 1.35 9.76 30.17 o
-8 1 1 11.21 7.13 17.48 o
-7 1 1 146.10 121.97 30.54 o
-6 1 1 172.76 182.68 26.36 o
-5 1 1 54.54 53.32 11.30 o
-4 1 1 411.08 398.11 25.17 o
-3 1 1 2726.95 2664.04 147.17 o
-2 1 1 262.01 305.50 24.77 o
2 1 1 261.77 155.98 23.67 o
3 1 1 2727.91 2506.38 182.25 o
4 1 1 410.81 420.63 29.38 o
5 1 1 54.55 39.10 10.04 o
6 1 1 172.61 153.78 23.03 o
7 1 1 146.24 135.43 21.97 o
8 1 1 11.19 -3.91 31.04 o
9 1 1 1.35 12.60 27.49 o
10 1 1 7.44 -27.10 126.77 o
-9 2 1 14.23 11.58 25.01 o
-8 2 1 14.10 18.39 12.04 o
-7 2 1 10.37 -4.69 20.16 o
-6 2 1 63.14 97.28 14.45 o
-5 2 1 358.56 381.65 27.37 o
-4 2 1 315.71 318.64 19.92 o
-3 2 1 13.77 15.23 4.07 o
-2 2 1 372.75 361.54 19.84 o
-1 2 1 1470.84 1395.50 127.37 o
0 2 1 357.94 382.41 37.89 o
2 2 1 372.80 354.39 31.29 o
3 2 1 13.72 15.08 4.06 o
4 2 1 315.75 250.28 24.35 o
5 2 1 358.82 306.34 32.85 o
6 2 1 63.17 66.42 16.39 o
7 2 1 10.44 -0.29 17.45 o
8 2 1 14.13 21.25 16.99 o
9 2 1 14.25 18.55 32.41 o
10 2 1 6.19 73.25 97.88 o
-9 3 1 6.99 -8.02 31.45 o
-8 3 1 18.06 27.19 19.88 o
-7 3 1 278.88 310.46 57.64 o
-6 3 1 45.53 47.15 9.48 o
-5 3 1 205.21 243.23 23.37 o
-4 3 1 32.88 21.69 8.64 o
-3 3 1 142.15 136.86 8.13 o
-2 3 1 91.20 92.07 8.06 o
-1 3 1 130.83 127.89 9.15 o
0 3 1 3026.16 3020.41 109.17 o
1 3 1 130.44 131.55 10.49 o
2 3 1 91.40 90.35 10.41 o
3 3 1 142.29 129.89 12.62 o
4 3 1 32.79 32.47 8.59 o
5 3 1 205.21 165.07 24.55 o
6 3 1 45.71 39.52 12.19 o
7 3 1 278.78 208.46 53.58 o
8 3 1 18.09 3.88 34.63 o
9 3 1 6.98 -5.48 13.11 o
10 3 1 20.07 7.17 75.99 o
-9 4 1 6.53 42.54 48.12 o
-8 4 1 46.11 81.24 43.97 o
-7 4 1 9.72 8.30 14.50 o
-6 4 1 24.73 40.71 12.49 o
-5 4 1 132.81 169.16 19.71 o
-4 4 1 5.64 11.36 4.07 o
-3 4 1 62.83 70.85 8.41 o
-2 4 1 305.73 308.68 15.34 o
-1 4 1 954.70 987.88 31.09 o
0 4 1 944.69 913.54 42.88 o
1 4 1 954.13 906.93 55.41 o
2 4 1 306.20 293.37 16.67 o
3 4 1 62.94 36.66 12.91 o
4 4 1 5.69 6.20 6.64 o
5 4 1 132.90 114.65 17.79 o
6 4 1 24.85 16.00 9.20 o
7 4 1 9.70 7.26 15.22 o
8 4 1 46.02 127.15 37.37 o
9 4 1 6.51 -17.47 33.34 o
-8 5 1 0.87 -26.38 55.39 o
-7 5 1 29.60 19.27 14.59 o
-6 5 1 185.04 215.59 28.89 o
-5 5 1 14.20 15.57 6.81 o
-4 5 1 0.51 -0.51 6.56 o
-3 5 1 63.96 72.79 9.93 o
-2 5 1 308.38 291.11 17.14 o
-1 5 1 466.05 490.12 22.99 o
0 5 1 2035.83 2084.06 69.40 o
1 5 1 465.67 448.98 22.70 o
2 5 1 307.97 302.31 18.90 o
3 5 1 64.00 60.21 10.31 o
4 5 1 0.55 2.65 8.93 o
5 5 1 14.28 22.78 8.01 o
6 5 1 185.17 178.53 30.27 o
7 5 1 29.58 45.03 13.73 o
8 5 1 0.87 18.77 24.86 o
9 5 1 11.89 16.10 62.09 o
-8 6 1 0.67 -46.60 59.68 o
-7 6 1 65.74 139.98 50.06 o
-6 6 1 86.39 125.76 27.33 o
-5 6 1 46.57 55.64 17.11 o
-4 6 1 263.98 304.32 23.51 o
-3 6 1 268.29 247.75 19.94 o
-2 6 1 38.89 32.23 6.29 o
-1 6 1 61.44 64.71 6.53 o
0 6 1 670.46 674.21 27.63 o
1 6 1 61.61 59.20 7.18 o
2 6 1 38.80 40.45 7.84 o
3 6 1 267.76 268.44 21.58 o
4 6 1 264.25 239.73 24.49 o
5 6 1 46.64 44.25 12.52 o
6 6 1 86.12 61.57 23.61 o
7 6 1 65.93 39.29 56.14 o
8 6 1 0.66 -30.15 39.50 o
-7 7 1 27.98 50.69 38.24 o
-5 7 1 0.00 1.62 13.33 o
-4 7 1 34.15 25.93 6.94 o
-3 7 1 59.23 56.51 11.71 o
-2 7 1 59.56 64.16 11.38 o
-1 7 1 0.70 -6.96 6.96 o
0 7 1 69.82 67.37 10.61 o
1 7 1 0.71 -7.49 7.49 o
2 7 1 59.44 50.51 11.51 o
3 7 1 59.19 48.23 9.87 o
4 7 1 34.03 21.20 14.17 o
5 7 1 0.00 -6.23 11.68 o
6 7 1 22.83 4.86 19.63 o
7 7 1 27.97 30.14 48.15 o
-6 8 1 5.65 28.22 32.37 o
-5 8 1 6.83 50.47 57.51 o
-4 8 1 7.13 6.04 6.27 o
-3 8 1 145.80 98.35 28.95 o
-2 8 1 82.98 86.66 17.91 o
-1 8 1 56.68 57.01 12.86 o
0 8 1 213.01 224.28 23.31 o
1 8 1 56.81 45.19 13.90 o
2 8 1 82.98 83.95 15.62 o
3 8 1 145.65 150.88 26.05 o
4 8 1 7.12 -2.10 9.10 o
5 8 1 6.80 -14.78 22.68 o
6 8 1 5.64 -3.04 18.65 o
7 8 1 40.53 79.49 86.43 o
-5 9 1 38.66 68.42 71.09 o
-4 9 1 6.94 -2.08 12.28 o
-3 9 1 7.13 17.75 16.74 o
-2 9 1 69.18 60.97 13.19 o
-1 9 1 1.41 -0.51 14.40 o
0 9 1 108.06 123.19 24.20 o
2 9 1 69.32 62.95 19.32 o
3 9 1 7.14 25.18 14.75 o
4 9 1 6.89 12.08 15.69 o
5 9 1 38.64 19.27 31.07 o
-3 10 1 26.69 85.15 38.75 o
-2 10 1 7.70 8.59 12.26 o
-1 10 1 0.55 18.66 22.40 o
0 10 1 4.73 -4.64 16.02 o
1 10 1 0.53 -8.27 8.27 o
2 10 1 7.77 10.79 9.97 o
3 10 1 26.78 25.24 45.01 o
4 10 1 12.35 -25.35 37.75 o
-7 1 2 106.06 243.16 155.55 o
-6 1 2 445.01 519.84 167.48 o
6 1 2 445.14 608.20 210.64 o
-7 2 2 22.21 34.40 68.35 o
-6 2 2 129.94 142.33 84.35 o
-5 2 2 95.67 85.26 33.47 o
-7 3 2 27.54 34.83 69.75 o
-6 3 2 108.55 136.90 43.40 o
-5 3 2 10.49 13.39 29.38 o
-4 3 2 128.16 159.67 41.25 o
4 3 2 128.22 152.55 119.63 o
5 3 2 10.43 -4.62 16.21 o
6 3 2 108.68 47.84 48.70 o
-7 4 2 8.20 -29.39 40.44 o
-6 4 2 47.69 18.26 45.83 o
-5 4 2 8.57 35.22 21.48 o
-4 4 2 129.26 126.29 38.55 o
-3 4 2 10.70 28.06 50.46 o
4 4 2 128.96 114.24 83.40 o
5 4 2 8.55 -14.21 31.60 o
6 4 2 47.63 19.30 21.91 o
7 4 2 8.25 6.40 24.39 o
-6 5 2 215.55 298.29 87.37 o
-5 5 2 15.63 34.99 31.64 o
-4 5 2 273.28 377.94 81.46 o
-3 5 2 113.19 136.94 40.96 o
3 5 2 112.98 159.53 47.07 o
4 5 2 273.26 332.87 211.66 o
5 5 2 15.67 -5.34 13.86 o
6 5 2 215.32 173.35 165.79 o
-6 6 2 11.70 -66.26 107.81 o
-5 6 2 31.27 103.03 94.38 o
-4 6 2 104.82 68.66 33.21 o
-3 6 2 222.48 191.65 64.29 o
-2 6 2 25.26 35.09 20.16 o
2 6 2 25.25 21.19 8.22 o
3 6 2 222.68 234.12 61.30 o
4 6 2 104.66 135.71 45.93 o
5 6 2 31.30 34.24 34.98 o
6 6 2 11.72 6.06 45.17 o
-4 7 2 6.26 56.31 43.64 o
-3 7 2 21.79 29.10 27.39 o
2 7 2 197.26 280.70 74.88 o
3 7 2 21.86 28.77 15.33 o
4 7 2 6.32 20.14 33.38 o
5 7 2 28.70 35.35 34.06 o