#------------------------------------------------------------------------------
#$Date: 2021-03-02 08:04:16 +0200 (Tue, 02 Mar 2021) $
#$Revision: 262343 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/87/2108780.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_2108780
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   8.0696
_cell_length_b                   8.6511
_cell_length_c                   8.3092
_exptl_crystal_F_000             328.00
_reflns_d_resolution_high        0.7858
_cod_data_source_file            um5047Xylitol3_20GPasup10.hkl
_cod_data_source_block           Xylitol3_20GPa
_shelx_title                     ' xyl3702 in P212121 No19'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            53.66
_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 0 406.14 469.58 19.79 o
4 0 0 181.53 199.60 6.39 o
6 0 0 518.17 563.77 16.12 o
8 0 0 2.19 -0.44 6.16 o
2 1 0 701.27 890.26 25.56 o
3 1 0 1.47 1.97 1.37 o
4 1 0 646.76 673.80 9.81 o
5 1 0 44.22 50.51 3.26 o
6 1 0 45.82 44.95 3.83 o
7 1 0 131.44 133.70 8.36 o
8 1 0 44.39 39.60 7.88 o
9 1 0 2.17 2.25 7.23 o
2 0 1 182.52 184.84 5.55 o
3 0 1 66.78 65.50 2.33 o
4 0 1 547.93 618.63 9.92 o
5 0 1 40.69 42.91 3.14 o
6 0 1 416.72 414.53 9.59 o
7 0 1 198.80 206.09 8.29 o
8 0 1 41.49 46.46 5.85 o
9 0 1 17.35 23.70 5.59 o
-9 1 1 0.77 16.47 8.75 o
-8 1 1 5.97 1.99 6.49 o
-7 1 1 148.75 149.98 8.98 o
-6 1 1 142.95 145.54 6.75 o
-5 1 1 62.31 56.09 3.53 o
-4 1 1 443.25 452.86 8.49 o
-3 1 1 2589.88 2858.53 66.73 o
-2 1 1 395.47 444.01 14.89 o
2 1 1 394.96 397.26 17.37 o
3 1 1 2590.81 2905.33 58.68 o
4 1 1 442.94 470.24 12.65 o
5 1 1 62.33 61.38 4.03 o
6 1 1 142.86 146.41 6.52 o
7 1 1 148.86 152.66 8.83 o
8 1 1 5.96 4.00 6.52 o
9 1 1 0.79 17.20 8.98 o
0 0 2 2879.68 2882.69 56.30 o
1 0 2 2266.55 2472.63 15.59 o
2 0 2 291.52 296.97 5.39 o
3 0 2 1134.75 1111.39 12.89 o
4 0 2 201.38 193.32 4.34 o
5 0 2 202.86 182.57 5.91 o
6 0 2 59.17 59.17 4.23 o
7 0 2 6.24 5.94 3.89 o
8 0 2 0.99 5.58 7.12 o
9 0 2 22.79 19.57 8.42 o
-9 1 2 10.53 14.14 10.10 o
-8 1 2 6.36 7.76 7.00 o
-7 1 2 115.21 115.99 7.95 o
-6 1 2 373.55 362.64 9.87 o
-5 1 2 196.31 181.24 6.74 o
-4 1 2 93.38 93.21 3.91 o
-3 1 2 868.52 967.22 31.22 o
-2 1 2 1025.94 1106.41 14.70 o
-1 1 2 790.75 789.13 13.87 o
0 1 2 2200.16 1900.41 35.76 o
1 1 2 791.10 740.22 22.15 o
2 1 2 1025.00 1040.09 19.43 o
3 1 2 868.67 967.04 23.57 o
4 1 2 93.22 91.40 4.07 o
5 1 2 196.29 175.40 6.51 o
6 1 2 373.87 376.63 10.09 o
7 1 2 115.33 117.01 8.64 o
8 1 2 6.36 9.38 7.54 o
9 1 2 10.55 25.50 10.31 o
1 0 3 40.64 36.32 1.94 o
2 0 3 64.82 61.49 2.46 o
3 0 3 1066.50 1103.81 16.14 o
4 0 3 1287.33 1210.75 15.68 o
5 0 3 18.20 15.14 2.56 o
6 0 3 346.36 347.70 10.88 o
7 0 3 32.81 31.09 5.59 o
8 0 3 68.05 67.85 9.72 o
9 0 3 0.14 5.37 7.37 o
-9 1 3 1.47 4.67 14.30 o
-8 1 3 32.49 26.52 9.06 o
-7 1 3 9.12 10.75 5.37 o
-6 1 3 84.17 81.84 7.07 o
-5 1 3 26.67 25.03 3.51 o
-4 1 3 63.05 63.16 3.31 o
-3 1 3 7.80 6.75 1.46 o
-2 1 3 711.84 703.88 17.47 o
-1 1 3 601.89 593.59 9.50 o
0 1 3 2878.73 2898.37 56.07 o
1 1 3 602.34 573.55 11.89 o
2 1 3 711.48 681.38 14.08 o
3 1 3 7.74 9.55 1.98 o
4 1 3 63.06 64.05 4.17 o
5 1 3 26.71 22.65 3.75 o
6 1 3 84.32 85.58 7.49 o
7 1 3 9.12 16.08 6.44 o
8 1 3 32.39 37.26 12.14 o
9 1 3 1.47 7.70 16.45 o
-6 2 3 41.61 41.96 16.90 o
-5 2 3 13.29 5.89 6.70 o
5 2 3 13.28 12.91 8.37 o
6 2 3 41.68 47.96 19.35 o
0 0 4 134.67 129.83 5.75 o
1 0 4 0.18 -0.40 1.03 o
2 0 4 45.03 43.25 2.31 o
3 0 4 416.10 390.90 7.27 o
4 0 4 499.02 434.87 9.24 o
5 0 4 6.31 2.62 2.74 o
6 0 4 0.73 -4.16 4.16 o
7 0 4 3.80 -5.35 5.35 o
8 0 4 23.16 24.19 7.15 o
9 0 4 12.94 -9.85 33.08 o
-9 1 4 10.84 -2.45 20.37 o
-8 1 4 1.87 7.64 10.10 o
-7 1 4 5.24 7.71 6.46 o
-6 1 4 156.27 168.99 11.10 o
-5 1 4 7.36 -0.03 3.86 o
-4 1 4 755.63 762.68 14.93 o
-3 1 4 148.75 148.47 5.58 o
-2 1 4 242.64 234.55 6.63 o
-1 1 4 11.99 12.75 1.87 o
0 1 4 53.11 47.03 3.10 o
1 1 4 12.05 10.76 2.13 o
2 1 4 242.10 216.51 5.97 o
3 1 4 149.24 140.65 5.56 o
4 1 4 756.40 761.14 16.28 o
5 1 4 7.28 6.23 4.27 o
6 1 4 156.01 146.97 22.19 o
7 1 4 5.24 3.95 6.22 o
8 1 4 1.87 -2.67 10.90 o
9 1 4 10.85 -11.46 18.21 o
-6 2 4 112.07 105.72 24.34 o
-5 2 4 20.18 19.19 8.66 o
-4 2 4 33.51 26.11 12.83 o
3 2 4 10.93 9.16 6.83 o
4 2 4 33.53 43.49 11.29 o
5 2 4 20.13 24.75 17.99 o
1 0 5 12.64 9.68 2.36 o
2 0 5 43.55 38.27 3.10 o
3 0 5 5.55 4.55 2.36 o
4 0 5 15.37 7.69 3.68 o
5 0 5 22.02 16.65 3.42 o
6 0 5 42.14 52.11 6.52 o
7 0 5 35.10 28.43 6.06 o
8 0 5 0.02 -1.87 15.64 o
9 0 5 0.01 11.45 18.09 o
-9 1 5 6.03 45.65 23.69 o
-8 1 5 0.98 4.41 10.58 o
-7 1 5 14.02 19.94 12.12 o
-6 1 5 11.66 0.25 6.98 o
-5 1 5 98.34 84.02 7.18 o
-4 1 5 37.26 28.98 5.44 o
-3 1 5 92.21 83.97 5.60 o
-2 1 5 377.26 389.17 10.96 o
-1 1 5 155.90 161.50 6.99 o
0 1 5 1.57 1.27 2.12 o
1 1 5 156.15 156.54 6.82 o
2 1 5 377.05 386.96 10.06 o
3 1 5 92.24 91.93 6.54 o
4 1 5 37.17 43.70 5.08 o
5 1 5 98.23 94.74 9.19 o
6 1 5 11.66 10.38 5.30 o
7 1 5 13.99 17.61 8.48 o
8 1 5 0.99 0.88 12.05 o
-5 2 5 11.38 18.41 14.99 o
-4 2 5 56.43 65.44 11.86 o
-3 2 5 42.88 42.79 8.82 o
-2 2 5 54.98 62.95 10.92 o
2 2 5 54.95 47.78 13.41 o
3 2 5 42.71 36.76 9.44 o
4 2 5 56.39 36.28 9.70 o
5 2 5 11.36 9.76 13.20 o
0 0 6 21.24 26.22 4.63 o
1 0 6 181.01 171.93 6.66 o
2 0 6 466.51 462.84 10.53 o
3 0 6 10.05 14.22 3.87 o
4 0 6 144.95 161.59 9.01 o
5 0 6 75.25 70.81 6.66 o
6 0 6 0.02 -2.70 5.36 o
7 0 6 4.79 -11.17 11.60 o
8 0 6 62.47 104.19 34.96 o
-8 1 6 0.94 26.63 16.27 o
-7 1 6 10.13 68.72 31.46 o
-6 1 6 4.29 -7.38 7.38 o
-5 1 6 4.27 9.56 5.27 o
-4 1 6 51.85 51.11 6.96 o
-3 1 6 79.06 76.71 8.04 o
-2 1 6 74.57 67.75 5.43 o
-1 1 6 159.68 162.86 7.77 o
0 1 6 66.32 55.96 5.63 o
1 1 6 159.58 167.17 8.29 o
2 1 6 74.57 74.43 6.00 o
3 1 6 79.13 90.85 8.61 o
4 1 6 51.91 47.21 8.69 o
5 1 6 4.25 10.90 5.91 o
6 1 6 4.28 1.16 7.25 o
7 1 6 10.13 -7.81 19.74 o
8 1 6 0.94 8.59 16.32 o
-5 2 6 187.81 192.78 30.26 o
-4 2 6 48.45 36.77 15.75 o
-3 2 6 30.16 32.36 14.20 o
-2 2 6 137.76 110.49 13.96 o
-1 2 6 33.87 54.70 11.37 o
0 2 6 41.48 31.51 8.51 o
1 2 6 33.97 47.10 15.92 o
2 2 6 138.14 127.35 23.10 o
3 2 6 30.10 27.37 15.84 o
1 0 7 88.14 88.25 5.61 o
2 0 7 2.22 3.14 3.07 o
3 0 7 6.70 5.07 5.56 o
4 0 7 97.56 129.09 8.94 o
5 0 7 0.92 -1.69 5.36 o
6 0 7 12.01 7.21 9.83 o
7 0 7 4.98 3.19 21.33 o
-7 1 7 2.33 15.60 20.29 o
-6 1 7 2.96 0.34 24.59 o
-5 1 7 12.85 26.16 8.01 o
-4 1 7 21.36 11.79 7.19 o
-3 1 7 0.10 10.12 6.56 o
-2 1 7 79.86 85.80 7.90 o
-1 1 7 73.89 63.01 6.83 o
0 1 7 27.53 30.69 6.71 o
1 1 7 73.86 78.92 7.80 o
2 1 7 79.79 83.52 7.43 o
3 1 7 0.11 -5.74 6.39 o
4 1 7 21.42 16.51 7.44 o
5 1 7 12.82 15.68 7.45 o
6 1 7 2.98 36.53 15.23 o
-3 2 7 71.99 126.27 26.98 o
-2 2 7 97.82 86.28 21.48 o
-1 2 7 0.90 -14.39 14.39 o
2 2 7 97.72 125.13 17.30 o
3 2 7 71.92 112.65 51.60 o
0 0 8 0.20 -3.98 6.16 o
1 0 8 1.15 -1.03 3.97 o
2 0 8 132.99 150.72 9.08 o
3 0 8 0.00 2.74 5.70 o
4 0 8 0.22 -0.80 5.28 o
5 0 8 4.24 -6.20 8.71 o
-6 1 8 9.05 21.72 19.32 o
-5 1 8 2.49 15.25 11.07 o
-4 1 8 2.84 5.81 6.90 o
-3 1 8 1.06 24.80 8.19 o
-2 1 8 99.80 114.20 12.37 o
-1 1 8 14.73 15.24 5.96 o
0 1 8 45.22 44.66 7.44 o
1 1 8 14.74 16.82 5.97 o
2 1 8 99.73 112.82 11.59 o
3 1 8 1.06 -8.24 10.07 o
4 1 8 2.90 1.44 13.47 o
5 1 8 2.49 24.10 9.48 o
6 1 8 9.03 -33.58 33.58 o
1 0 9 1.72 3.82 4.93 o
2 0 9 26.17 51.75 9.21 o
3 0 9 12.53 5.17 17.94 o
4 0 9 9.58 23.53 9.85 o
-5 1 9 4.42 6.85 13.07 o
-4 1 9 2.48 -8.01 10.62 o
-3 1 9 16.09 20.94 12.97 o
-2 1 9 2.74 19.51 8.90 o
-1 1 9 5.10 4.57 6.37 o
0 1 9 15.39 21.02 6.97 o
1 1 9 5.13 -1.55 8.36 o
2 1 9 2.73 34.00 17.96 o
3 1 9 16.10 5.75 8.64 o
4 1 9 2.48 11.70 10.44 o
-2 1 10 24.76 6.82 18.92 o
-1 1 10 2.10 3.65 9.46 o
0 1 10 7.78 9.26 7.46 o
1 1 10 2.09 17.58 14.20 o