#------------------------------------------------------------------------------
#$Date: 2021-03-02 08:04:16 +0200 (Tue, 02 Mar 2021) $
#$Revision: 262343 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/87/2108775.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_2108775
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   8.2213
_cell_length_b                   8.8828
_cell_length_c                   8.7242
_exptl_crystal_F_000             328.00
_reflns_d_resolution_high        0.8104
_cod_data_source_file            um5047Xylitol0_8GPasup5.hkl
_cod_data_source_block           Xylitol0_8GPa
_shelx_title                     ' xyl0888 in P212121 No19'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            56.56
_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
4 0 0 229.95 236.61 3.37 o
6 0 0 538.72 551.83 8.98 o
3 1 0 42.67 37.40 1.28 o
4 1 0 738.85 743.90 4.11 o
5 1 0 87.02 93.85 2.19 o
4 2 0 14.62 14.07 0.95 o
2 0 1 239.22 248.43 4.05 o
3 0 1 31.42 31.92 1.92 o
4 0 1 483.33 510.02 5.18 o
5 0 1 82.11 84.19 2.32 o
6 0 1 553.51 571.42 6.84 o
7 0 1 424.57 441.91 9.26 o
-7 1 1 216.54 212.49 6.68 o
-6 1 1 243.57 246.22 6.72 o
-5 1 1 97.51 95.79 3.40 o
-4 1 1 763.38 794.53 10.03 o
-3 1 1 3198.18 3066.25 16.77 o
-2 1 1 325.82 317.63 4.72 o
2 1 1 325.53 327.35 4.81 o
3 1 1 3199.10 3055.88 11.81 o
4 1 1 762.92 780.23 10.03 o
5 1 1 97.47 90.07 2.41 o
6 1 1 243.47 246.82 4.39 o
7 1 1 216.78 213.78 6.78 o
-5 2 1 373.93 381.04 8.16 o
-4 2 1 413.17 407.29 7.67 o
-3 2 1 1.92 2.39 0.52 o
-2 2 1 267.22 256.71 4.88 o
-1 2 1 1529.21 1506.42 10.33 o
1 2 1 1527.64 1520.92 10.18 o
2 2 1 267.26 258.95 4.94 o
3 2 1 1.90 1.50 0.21 o
4 2 1 413.12 412.99 7.67 o
5 2 1 374.14 383.83 8.19 o
3 0 2 1273.49 1312.75 12.17 o
4 0 2 417.21 414.73 6.67 o
5 0 2 156.77 156.86 3.42 o
6 0 2 98.82 87.16 5.58 o
7 0 2 10.56 10.78 1.06 o
-8 1 2 13.87 13.68 1.69 o
-7 1 2 321.20 310.09 8.46 o
-6 1 2 517.11 510.75 10.09 o
-5 1 2 271.95 268.05 6.47 o
-4 1 2 30.47 32.81 2.02 o
-3 1 2 859.22 887.53 9.84 o
-2 1 2 1160.51 1137.73 10.21 o
-1 1 2 597.39 628.92 6.75 o
2 1 2 1159.51 1151.87 10.33 o
3 1 2 859.53 870.97 10.21 o
4 1 2 30.32 31.46 2.02 o
5 1 2 271.79 261.52 6.62 o
6 1 2 517.34 535.12 10.30 o
7 1 2 321.42 331.28 8.80 o
-8 2 2 9.63 9.44 1.78 o
-7 2 2 82.66 69.94 4.11 o
-6 2 2 214.77 217.27 6.78 o
-5 2 2 121.55 123.69 4.72 o
-4 2 2 469.82 437.89 8.34 o
-3 2 2 12.14 13.46 1.53 o
-2 2 2 22.46 19.16 1.38 o
-1 2 2 702.13 685.15 7.14 o
1 2 2 702.10 686.90 7.30 o
2 2 2 22.46 20.48 1.41 o
3 2 2 12.21 15.33 1.63 o
4 2 2 469.41 478.06 8.65 o
5 2 2 121.38 127.16 4.84 o
6 2 2 215.23 214.76 6.87 o
7 2 2 82.70 69.91 4.17 o
8 2 2 9.67 9.60 1.47 o
-6 3 2 92.83 100.85 4.97 o
-5 3 2 12.42 12.79 1.78 o
-4 3 2 194.43 205.04 6.07 o
-3 3 2 332.17 349.77 7.21 o
-2 3 2 664.59 666.70 9.11 o
-1 3 2 813.07 817.03 8.98 o
1 3 2 814.20 806.15 9.01 o
2 3 2 664.72 668.90 9.23 o
3 3 2 332.05 346.00 7.27 o
4 3 2 194.43 191.21 5.89 o
5 3 2 12.32 10.43 1.44 o
6 3 2 92.99 93.03 4.72 o
-8 1 3 49.27 53.66 3.80 o
-7 1 3 53.69 56.54 3.71 o
-6 1 3 152.44 159.72 5.67 o
-5 1 3 9.92 9.20 1.20 o
-4 1 3 334.14 332.75 7.18 o
-3 1 3 144.18 140.59 4.48 o
-2 1 3 900.58 924.63 10.52 o
4 1 3 334.07 351.21 7.76 o
5 1 3 9.97 8.22 1.23 o
6 1 3 152.74 150.98 5.70 o
7 1 3 53.73 54.79 3.71 o
8 1 3 49.10 52.03 3.83 o
-9 2 3 10.22 10.67 1.69 o
-8 2 3 22.28 22.54 2.64 o
-7 2 3 13.62 13.22 1.81 o
-6 2 3 173.97 175.21 6.50 o
-5 2 3 30.74 27.99 2.27 o
-4 2 3 6.29 6.72 0.95 o
-3 2 3 797.07 802.13 10.43 o
-2 2 3 649.59 646.61 8.62 o
-1 2 3 1807.18 1852.91 13.15 o
0 2 3 401.49 404.56 5.49 o
1 2 3 1807.25 1838.22 13.95 o
2 2 3 649.94 667.12 9.17 o
3 2 3 797.13 775.12 10.67 o
4 2 3 6.30 5.89 1.07 o
5 2 3 30.81 31.25 2.45 o
6 2 3 174.28 172.81 6.32 o
7 2 3 13.49 13.00 1.96 o
8 2 3 22.32 27.32 2.94 o
-8 3 3 109.51 109.16 5.98 o
-7 3 3 162.67 169.04 6.99 o
-6 3 3 15.84 15.79 1.96 o
-5 3 3 30.09 31.55 2.54 o
-4 3 3 14.95 15.09 1.56 o
-3 3 3 607.37 610.64 9.93 o
-2 3 3 32.69 26.37 1.81 o
-1 3 3 1166.57 1122.65 6.61 o
0 3 3 2.21 1.68 0.60 o
1 3 3 1166.15 1124.15 11.01 o
2 3 3 32.79 29.25 1.93 o
3 3 3 607.96 617.30 9.87 o
4 3 3 14.97 16.40 1.78 o
5 3 3 30.06 26.92 2.48 o
6 3 3 15.86 15.61 1.93 o
7 3 3 162.73 152.18 6.68 o
8 3 3 109.38 118.79 6.32 o
-6 4 3 214.26 214.24 7.60 o
-5 4 3 244.58 256.12 8.03 o
-4 4 3 611.64 590.87 11.19 o
-3 4 3 0.69 1.35 0.55 o
-2 4 3 16.81 17.75 1.59 o
-1 4 3 185.87 200.87 5.00 o
1 4 3 186.06 184.62 4.78 o
2 4 3 16.71 19.32 1.78 o
3 4 3 0.66 0.64 0.31 o
4 4 3 611.71 620.76 11.41 o
5 4 3 245.12 241.62 7.54 o
6 4 3 213.99 207.19 7.67 o
-8 2 4 1.30 0.21 1.23 o
-7 2 4 40.55 38.21 3.19 o
-6 2 4 163.62 158.53 6.13 o
-5 2 4 119.29 121.82 5.03 o
-4 2 4 56.14 54.79 3.10 o
-3 2 4 28.90 23.92 1.81 o
-2 2 4 14.45 16.83 1.53 o
-1 2 4 192.23 214.61 5.15 o
3 2 4 28.93 28.85 2.24 o
4 2 4 56.20 54.06 3.31 o
5 2 4 119.36 120.57 5.21 o
6 2 4 163.73 159.14 6.44 o
7 2 4 40.45 46.42 3.77 o
8 2 4 1.31 2.15 0.61 o
-9 3 4 4.65 10.39 1.87 o
-8 3 4 10.44 7.60 0.46 o
-7 3 4 35.97 36.67 3.50 o
-6 3 4 110.90 110.45 5.58 o
-5 3 4 255.36 249.32 7.60 o
-4 3 4 150.90 154.26 5.40 o
-3 3 4 661.58 636.37 10.46 o
-2 3 4 143.33 144.54 4.54 o
-1 3 4 1109.77 1118.35 14.03 o
0 3 4 18.20 17.79 0.93 o
1 3 4 1109.40 1096.06 11.87 o
2 3 4 143.73 142.40 4.66 o
3 3 4 661.57 626.59 10.61 o
4 3 4 151.24 148.22 5.58 o
5 3 4 255.86 233.16 7.48 o
6 3 4 110.71 110.26 5.61 o
7 3 4 35.79 33.94 3.34 o
8 3 4 10.48 8.31 1.72 o
9 3 4 4.69 3.83 1.20 o
-7 4 4 42.94 44.83 4.05 o
-6 4 4 95.11 93.52 5.21 o
-5 4 4 164.68 165.82 6.59 o
-4 4 4 130.80 130.35 5.46 o
-3 4 4 118.21 123.69 4.91 o
-2 4 4 233.39 241.77 6.35 o
-1 4 4 121.62 118.08 4.08 o
0 4 4 116.11 115.98 2.61 o
1 4 4 121.61 115.69 4.14 o
2 4 4 232.84 238.68 6.35 o
3 4 4 118.26 122.34 5.03 o
4 4 4 130.99 128.26 5.55 o
5 4 4 164.54 161.22 6.50 o
6 4 4 94.91 94.23 5.46 o
7 4 4 43.00 44.86 3.71 o
-5 5 4 6.49 9.29 1.81 o
-4 5 4 406.29 424.68 10.30 o
-3 5 4 160.65 172.97 6.13 o
-2 5 4 220.24 231.84 6.56 o
-1 5 4 85.47 88.34 3.71 o
1 5 4 85.39 93.31 3.86 o
2 5 4 220.00 221.97 6.53 o
3 5 4 160.48 168.28 6.10 o
4 5 4 406.34 410.82 10.18 o
5 5 4 6.44 3.89 0.86 o
-8 3 5 10.93 13.06 2.12 o
-7 3 5 9.60 10.00 3.22 o
-6 3 5 86.64 90.42 5.00 o
-5 3 5 78.01 80.24 4.35 o
-4 3 5 179.00 183.58 6.35 o
-3 3 5 195.37 191.33 5.95 o
-2 3 5 54.45 55.59 3.04 o
-1 3 5 182.40 195.93 5.27 o
0 3 5 8.70 10.92 0.86 o
1 3 5 182.05 173.09 5.37 o
2 3 5 54.28 52.43 3.04 o
3 3 5 195.35 174.16 6.04 o
4 3 5 178.72 176.74 6.32 o
5 3 5 77.89 79.11 4.63 o
6 3 5 86.71 72.39 4.78 o
7 3 5 9.59 13.83 2.18 o
8 3 5 10.98 7.60 1.53 o
-8 4 5 11.40 14.96 2.33 o
-7 4 5 21.57 24.84 2.88 o
-6 4 5 52.03 49.61 3.89 o
-5 4 5 148.42 142.86 6.35 o
-4 4 5 143.69 155.09 6.19 o
-3 4 5 129.41 129.43 5.15 o
-2 4 5 85.22 88.68 3.89 o
-1 4 5 25.64 22.38 1.81 o
1 4 5 25.62 26.58 1.96 o
2 4 5 85.45 92.29 4.20 o
3 4 5 129.07 132.37 5.43 o
4 4 5 143.59 154.57 6.29 o
5 4 5 148.35 145.56 6.62 o
6 4 5 52.10 44.43 3.71 o
7 4 5 21.66 21.34 3.04 o
8 4 5 11.47 8.89 2.02 o
-7 5 5 1.30 -0.98 0.98 o
-6 5 5 33.24 37.99 3.62 o
-5 5 5 9.90 13.95 1.93 o
-4 5 5 33.82 35.69 3.00 o
-3 5 5 76.00 75.25 4.23 o
-2 5 5 303.43 299.11 7.76 o
1 5 5 105.95 100.63 4.29 o
2 5 5 303.13 294.97 7.97 o
3 5 5 76.03 81.93 4.57 o
4 5 5 33.78 32.78 3.10 o
5 5 5 9.91 7.97 1.59 o
6 5 5 33.26 27.47 2.97 o
7 5 5 1.34 4.69 1.56 o
-7 4 6 53.25 53.29 4.35 o
-6 4 6 0.38 0.98 1.07 o
-5 4 6 10.44 33.08 4.20 o
-4 4 6 1.55 2.05 0.86 o
-3 4 6 101.84 105.05 4.91 o
-2 4 6 351.07 326.65 8.09 o
1 4 6 55.46 61.36 3.31 o
2 4 6 351.14 312.27 8.25 o
3 4 6 101.97 102.60 5.06 o
4 4 6 1.55 4.45 1.29 o
5 4 6 10.49 10.18 1.84 o
6 4 6 0.38 12.97 2.88 o
7 4 6 53.25 52.46 4.69 o
-7 5 6 9.18 7.91 1.56 o
-6 5 6 27.46 34.16 3.40 o
-5 5 6 2.25 4.69 0.98 o
-4 5 6 54.62 61.20 4.23 o
-3 5 6 96.63 90.61 4.78 o
-2 5 6 57.39 61.20 3.65 o
2 5 6 57.30 55.38 3.56 o
3 5 6 96.56 100.54 5.21 o
4 5 6 54.75 54.33 4.17 o
5 5 6 2.26 1.63 0.55 o
6 5 6 27.44 32.66 3.50 o
7 5 6 9.11 7.30 1.93 o
-5 6 6 15.77 19.78 2.45 o
-4 6 6 50.37 52.62 3.92 o
-3 6 6 76.53 78.47 4.66 o
3 6 6 76.45 74.54 4.60 o
4 6 6 50.42 53.87 4.05 o
5 6 6 15.81 18.24 2.64 o
-5 6 7 22.51 23.33 3.13 o
-4 6 7 14.83 16.40 2.33 o
3 6 7 0.31 -0.06 0.89 o
4 6 7 14.89 17.26 2.48 o
5 6 7 22.52 20.64 2.97 o