#------------------------------------------------------------------------------
#$Date: 2021-03-02 08:04:16 +0200 (Tue, 02 Mar 2021) $
#$Revision: 262343 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/87/2108779.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_2108779
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   8.0845
_cell_length_b                   8.6702
_cell_length_c                   8.3725
_exptl_crystal_F_000             328.00
_reflns_d_resolution_high        0.7704
_cod_data_source_file            um5047Xylitol2_60GPasup9.hkl
_cod_data_source_block           Xylitol2_60GPa
_shelx_title                     ' xyl3033 in P212121 No19'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            58.16
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
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 0 343.31 345.91 5.93 o
4 0 0 195.76 217.29 5.49 o
6 0 0 640.31 675.21 16.23 o
8 0 0 1.16 -2.72 4.78 o
2 1 0 574.73 593.55 15.30 o
3 1 0 1.28 2.07 0.86 o
4 1 0 679.81 687.30 9.22 o
5 1 0 54.13 56.85 3.11 o
6 1 0 50.88 50.17 3.37 o
7 1 0 206.43 204.36 8.77 o
8 1 0 69.27 59.60 7.01 o
9 1 0 6.10 16.63 5.75 o
1 0 1 69.63 63.96 2.09 o
2 0 1 175.68 181.61 3.19 o
3 0 1 68.62 69.73 2.01 o
4 0 1 637.56 658.79 7.24 o
5 0 1 40.62 41.66 2.44 o
6 0 1 487.35 512.92 10.25 o
7 0 1 267.35 301.52 9.11 o
8 0 1 50.57 51.96 4.43 o
9 0 1 22.36 21.96 4.18 o
10 0 1 25.93 23.95 12.62 o
-10 1 1 18.44 18.80 18.87 o
-9 1 1 1.25 0.71 5.48 o
-8 1 1 3.66 3.58 4.43 o
-7 1 1 211.67 200.13 9.46 o
-6 1 1 200.75 208.16 7.22 o
-5 1 1 79.06 72.10 3.46 o
-4 1 1 510.83 537.98 7.89 o
-3 1 1 2788.60 2825.38 30.42 o
-2 1 1 315.46 310.96 10.09 o
2 1 1 315.18 300.93 13.54 o
3 1 1 2789.52 2769.89 24.19 o
4 1 1 510.56 548.11 9.34 o
5 1 1 79.03 79.24 3.75 o
6 1 1 200.61 204.98 6.95 o
7 1 1 211.85 214.70 8.98 o
8 1 1 3.65 3.06 5.04 o
9 1 1 1.28 -3.46 5.65 o
0 0 2 3026.58 2801.56 53.33 o
1 0 2 2468.45 2339.39 16.68 o
2 0 2 321.65 317.96 4.20 o
3 0 2 1217.63 1213.02 11.14 o
4 0 2 236.91 245.79 4.74 o
5 0 2 226.06 219.32 5.44 o
6 0 2 90.87 87.35 4.46 o
7 0 2 10.36 12.61 2.53 o
8 0 2 2.48 -0.85 3.01 o
9 0 2 42.15 58.09 7.01 o
10 0 2 36.48 10.41 18.36 o
-10 1 2 8.29 15.28 11.43 o
-9 1 2 16.26 21.20 6.96 o
-8 1 2 14.86 16.71 7.91 o
-7 1 2 176.37 172.22 9.11 o
-6 1 2 476.67 468.25 11.20 o
-5 1 2 238.95 219.38 6.69 o
-4 1 2 102.00 96.76 4.03 o
-3 1 2 918.11 947.40 11.94 o
-2 1 2 1135.22 1079.04 15.37 o
-1 1 2 721.91 689.51 19.93 o
0 1 2 1814.75 1777.85 59.35 o
1 1 2 722.34 689.63 24.82 o
2 1 2 1134.27 1054.24 16.99 o
3 1 2 918.31 929.05 12.48 o
4 1 2 101.84 100.49 4.02 o
5 1 2 238.95 233.20 7.03 o
6 1 2 476.91 481.92 11.82 o
7 1 2 176.54 172.64 8.29 o
8 1 2 14.85 12.90 4.37 o
9 1 2 16.30 11.64 7.23 o
10 1 2 8.33 15.30 13.26 o
1 0 3 21.41 22.57 1.34 o
2 0 3 76.37 80.54 2.69 o
3 0 3 1190.18 1279.00 17.46 o
4 0 3 1450.13 1563.68 15.73 o
5 0 3 22.46 19.97 2.01 o
6 0 3 447.53 469.80 12.11 o
7 0 3 27.40 32.84 4.07 o
8 0 3 117.31 116.21 8.06 o
9 0 3 0.00 2.70 5.05 o
-9 1 3 2.79 -1.72 10.40 o
-8 1 3 39.72 40.68 7.67 o
-7 1 3 28.09 32.54 4.86 o
-6 1 3 103.86 106.10 8.17 o
-5 1 3 26.20 21.84 2.64 o
-4 1 3 103.71 108.65 4.11 o
-3 1 3 24.90 23.84 1.64 o
-2 1 3 818.71 791.95 12.36 o
-1 1 3 615.26 578.40 10.26 o
0 1 3 3382.33 3254.37 37.86 o
1 1 3 615.85 582.96 13.50 o
2 1 3 818.41 792.28 13.85 o
3 1 3 24.82 25.90 2.08 o
4 1 3 103.70 99.44 4.19 o
5 1 3 26.25 28.75 2.90 o
6 1 3 104.05 105.35 7.11 o
7 1 3 28.09 29.44 4.90 o
8 1 3 39.59 31.45 5.68 o
9 1 3 2.78 4.20 9.46 o
-6 2 3 85.78 92.25 19.63 o
-5 2 3 5.85 3.92 6.98 o
5 2 3 5.84 0.43 6.83 o
6 2 3 85.89 75.86 19.11 o
0 0 4 135.64 129.14 4.65 o
1 0 4 0.35 -0.09 0.88 o
2 0 4 38.72 37.32 2.12 o
3 0 4 522.56 530.66 9.33 o
4 0 4 474.30 496.63 10.32 o
5 0 4 6.40 6.12 2.29 o
6 0 4 2.28 -2.80 2.80 o
7 0 4 2.79 1.02 3.60 o
8 0 4 29.18 18.62 5.41 o
9 0 4 23.18 20.53 7.60 o
-9 1 4 20.03 4.47 11.81 o
-8 1 4 4.57 -2.72 8.17 o
-7 1 4 5.79 -0.08 4.72 o
-6 1 4 226.40 206.30 15.37 o
-5 1 4 13.96 11.69 3.94 o
-4 1 4 890.16 971.97 17.77 o
-3 1 4 206.31 205.66 6.14 o
-2 1 4 318.16 309.94 7.31 o
-1 1 4 24.63 24.99 2.15 o
0 1 4 80.90 74.51 3.46 o
1 1 4 24.71 25.99 2.53 o
2 1 4 317.42 310.90 7.70 o
3 1 4 206.87 211.89 7.23 o
4 1 4 891.08 957.67 16.73 o
5 1 4 13.82 12.82 3.05 o
6 1 4 226.05 214.38 13.75 o
7 1 4 5.79 -3.71 4.31 o
8 1 4 4.61 -8.48 8.48 o
9 1 4 20.04 19.78 13.66 o
-6 2 4 145.30 108.35 24.81 o
-5 2 4 54.24 70.46 16.08 o
-4 2 4 43.64 44.96 9.09 o
4 2 4 43.72 73.18 12.80 o
5 2 4 54.23 36.58 10.37 o
1 0 5 19.76 21.96 1.94 o
2 0 5 69.97 77.23 3.54 o
3 0 5 13.61 12.49 1.98 o
4 0 5 16.04 17.10 2.55 o
5 0 5 19.13 17.06 2.99 o
6 0 5 59.50 60.89 5.23 o
7 0 5 55.81 43.73 7.35 o
8 0 5 0.31 -7.81 7.81 o
9 0 5 0.20 -8.38 8.38 o
-9 1 5 12.44 17.11 16.68 o
-8 1 5 0.77 2.43 7.95 o
-7 1 5 16.86 3.28 5.75 o
-6 1 5 20.77 11.77 5.47 o
-5 1 5 117.21 120.35 10.93 o
-4 1 5 48.74 45.04 4.99 o
-3 1 5 110.37 120.96 6.27 o
-2 1 5 423.10 449.34 10.89 o
-1 1 5 196.30 215.12 6.15 o
0 1 5 6.71 3.47 2.08 o
1 1 5 196.67 213.65 7.56 o
2 1 5 422.78 443.00 9.98 o
3 1 5 110.48 114.87 5.67 o
4 1 5 48.66 47.59 4.52 o
5 1 5 117.07 116.22 10.67 o
6 1 5 20.78 7.40 3.68 o
7 1 5 16.82 18.31 7.52 o
8 1 5 0.78 7.08 10.07 o
9 1 5 12.41 -7.21 12.89 o
-5 2 5 4.91 -0.84 9.81 o
-4 2 5 100.04 109.68 15.05 o
-3 2 5 53.50 69.40 11.44 o
-2 2 5 79.70 81.78 9.77 o
2 2 5 79.62 88.73 13.24 o
3 2 5 53.32 60.38 11.55 o
4 2 5 99.96 79.49 28.56 o
5 2 5 4.89 7.66 9.08 o
0 0 6 52.61 57.00 5.70 o
1 0 6 213.46 195.14 7.60 o
2 0 6 627.60 615.39 16.22 o
3 0 6 1.76 0.56 3.58 o
4 0 6 218.82 225.86 10.01 o
5 0 6 109.39 102.97 6.98 o
6 0 6 1.79 1.75 4.44 o
7 0 6 14.52 17.17 5.35 o
8 0 6 114.02 123.94 13.77 o
-8 1 6 4.78 10.13 10.73 o
-7 1 6 14.82 58.17 20.39 o
-6 1 6 14.72 4.67 5.57 o
-5 1 6 13.77 9.61 4.08 o
-4 1 6 92.98 94.31 7.61 o
-3 1 6 97.04 93.04 6.63 o
-2 1 6 60.88 68.81 6.02 o
-1 1 6 174.59 173.26 7.94 o
0 1 6 66.18 62.32 5.14 o
1 1 6 174.45 170.53 9.82 o
2 1 6 60.78 65.96 6.31 o
3 1 6 97.10 100.64 7.18 o
4 1 6 93.05 95.64 8.73 o
5 1 6 13.71 19.02 4.58 o
7 1 6 14.82 -14.65 14.65 o
8 1 6 4.78 7.65 10.38 o
-5 2 6 206.11 125.82 40.16 o
-4 2 6 34.05 20.79 21.86 o
-3 2 6 40.74 41.22 9.55 o
-2 2 6 154.57 163.01 19.41 o
-1 2 6 40.29 50.70 15.86 o
0 2 6 76.21 71.14 12.91 o
1 2 6 40.43 26.95 14.82 o
2 2 6 154.98 155.74 29.69 o
3 2 6 40.71 22.22 9.44 o
4 2 6 34.10 29.39 18.32 o
5 2 6 206.40 119.07 39.13 o
1 0 7 117.52 119.10 6.59 o
2 0 7 0.14 -3.11 3.11 o
3 0 7 16.81 17.59 4.12 o
4 0 7 158.09 178.66 11.28 o
5 0 7 1.80 -2.01 4.78 o
6 0 7 22.14 3.51 6.58 o
7 0 7 4.79 -5.28 9.52 o
-7 1 7 2.53 -9.59 9.59 o
-6 1 7 2.69 6.34 7.83 o
-5 1 7 16.40 12.74 11.18 o
-4 1 7 17.84 12.74 6.84 o
-3 1 7 2.39 3.10 4.99 o
-2 1 7 100.92 97.71 8.77 o
-1 1 7 95.58 92.20 8.80 o
0 1 7 28.31 25.44 5.24 o
1 1 7 95.49 83.40 7.98 o
2 1 7 100.83 106.11 8.57 o
3 1 7 2.37 2.95 5.28 o
4 1 7 17.88 12.05 6.11 o
5 1 7 16.34 18.40 8.19 o
6 1 7 2.71 -6.48 7.20 o
7 1 7 2.50 -8.91 11.09 o
-2 2 7 136.99 183.56 41.85 o
-1 2 7 4.32 7.18 9.69 o
1 2 7 4.38 -7.25 10.87 o
2 2 7 136.80 188.35 34.27 o
3 2 7 125.32 104.17 23.02 o
4 2 7 13.02 5.58 11.96 o
0 0 8 4.56 13.25 5.21 o
1 0 8 0.00 -3.71 3.71 o
2 0 8 209.77 203.00 10.46 o
3 0 8 0.42 0.01 4.38 o
4 0 8 0.01 -4.70 4.70 o
5 0 8 2.41 3.03 8.00 o
6 0 8 3.05 7.09 7.19 o
7 0 8 0.00 -19.45 20.62 o
-6 1 8 24.67 -1.02 23.09 o
-5 1 8 10.80 25.25 8.40 o
-4 1 8 7.43 -0.82 7.55 o
-3 1 8 2.59 0.92 5.34 o
-2 1 8 106.47 110.11 10.67 o
-1 1 8 17.00 14.39 5.06 o
0 1 8 53.50 51.91 8.29 o
1 1 8 17.00 8.13 6.12 o
2 1 8 106.45 105.62 10.45 o
3 1 8 2.60 5.78 7.54 o
4 1 8 7.54 3.25 8.45 o
5 1 8 10.77 21.60 9.16 o
6 1 8 24.63 21.55 14.03 o
1 0 9 0.62 -1.04 5.39 o
2 0 9 39.82 55.78 9.42 o
3 0 9 22.56 30.41 11.08 o
4 0 9 29.86 34.87 11.62 o
5 0 9 13.12 12.60 18.83 o
-5 1 9 5.55 -19.15 19.15 o
-4 1 9 11.82 -10.14 10.14 o
-3 1 9 22.50 27.99 10.37 o
-2 1 9 2.94 -8.47 8.47 o
-1 1 9 12.99 8.67 10.75 o
0 1 9 6.65 16.51 6.76 o
1 1 9 13.04 7.17 6.34 o
2 1 9 2.93 18.67 9.79 o
3 1 9 22.50 6.71 11.90 o
4 1 9 11.83 23.08 10.07 o
5 1 9 5.57 -4.24 11.06 o
-4 1 10 23.67 11.63 23.65 o
-3 1 10 1.43 -18.69 18.69 o
-2 1 10 23.18 43.28 21.28 o
-1 1 10 4.30 11.65 9.26 o
0 1 10 20.62 16.45 9.78 o
1 1 10 4.31 -2.11 7.98 o
2 1 10 23.23 24.09 11.94 o
3 1 10 1.46 11.21 16.97 o
4 1 10 23.57 14.45 13.93 o