#------------------------------------------------------------------------------
#$Date: 2021-03-02 08:04:16 +0200 (Tue, 02 Mar 2021) $
#$Revision: 262343 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/87/2108781.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_2108781
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   8.0108
_cell_length_b                   8.6270
_cell_length_c                   8.2628
_exptl_crystal_F_000             328.00
_reflns_d_resolution_high        0.7841
_cod_data_source_file            um5047Xylitol3_90GPasup11.hkl
_cod_data_source_block           Xylitol3_90GPa
_shelx_title                     ' xyl450a in P212121 No19'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            57.87
_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 0 408.71 441.20 10.66 o
4 0 0 213.76 218.47 3.91 o
6 0 0 987.20 1017.11 14.02 o
8 0 0 0.00 4.00 6.65 o
2 1 0 618.91 626.81 6.49 o
3 1 0 0.31 0.85 0.83 o
4 1 0 737.91 770.97 5.99 o
5 1 0 68.13 67.99 2.27 o
6 1 0 70.89 65.74 3.26 o
7 1 0 239.78 241.01 7.09 o
8 1 0 85.46 87.20 6.61 o
9 1 0 10.09 14.32 7.35 o
0 2 0 2194.05 2131.88 23.52 o
1 2 0 2833.99 2819.68 18.46 o
2 2 0 1623.02 1597.97 9.71 o
3 2 0 2066.75 2059.85 12.04 o
4 2 0 63.94 63.62 1.81 o
5 2 0 75.62 76.97 2.93 o
6 2 0 27.91 26.41 3.35 o
7 2 0 765.62 748.88 14.49 o
8 2 0 199.32 218.12 7.59 o
9 2 0 3.45 3.47 9.40 o
1 3 0 1089.06 1084.80 6.78 o
2 3 0 741.99 726.73 6.11 o
3 3 0 314.74 309.77 3.85 o
4 3 0 287.82 285.25 4.37 o
5 3 0 5.68 4.65 2.19 o
6 3 0 62.69 61.76 3.64 o
7 3 0 0.98 2.12 3.95 o
8 3 0 0.71 1.14 4.93 o
9 3 0 33.57 19.10 11.77 o
0 4 0 22.19 24.79 1.86 o
1 4 0 1053.92 1049.08 7.04 o
2 4 0 4.43 4.70 1.07 o
3 4 0 102.83 100.42 2.72 o
4 4 0 134.46 130.67 3.30 o
5 4 0 62.92 62.20 3.26 o
6 4 0 10.04 5.10 2.96 o
7 4 0 125.07 123.38 5.82 o
8 4 0 21.55 16.07 7.42 o
9 4 0 15.92 5.92 21.16 o
1 5 0 0.63 -0.01 1.30 o
2 5 0 41.85 40.97 2.20 o
3 5 0 9.06 10.34 2.10 o
4 5 0 107.92 107.57 4.02 o
5 5 0 606.39 588.49 9.86 o
6 5 0 1.46 3.85 3.73 o
7 5 0 1.62 2.66 5.13 o
8 5 0 104.02 128.72 16.90 o
0 6 0 1.54 3.38 2.85 o
1 6 0 76.56 75.17 2.91 o
2 6 0 0.02 -0.58 2.28 o
3 6 0 151.57 144.91 4.20 o
4 6 0 116.87 116.14 4.50 o
5 6 0 90.59 96.81 4.92 o
6 6 0 4.58 6.28 4.56 o
7 6 0 365.35 371.79 13.28 o
8 6 0 0.09 -0.41 9.59 o
1 7 0 24.50 21.90 3.14 o
2 7 0 66.35 68.31 4.55 o
3 7 0 964.94 932.77 17.24 o
4 7 0 20.92 21.35 3.72 o
5 7 0 9.06 8.03 4.34 o
6 7 0 31.49 45.54 7.09 o
7 7 0 99.31 92.93 9.02 o
0 8 0 262.60 280.72 12.25 o
1 8 0 1.36 9.95 3.88 o
2 8 0 5.31 1.62 4.06 o
3 8 0 31.03 31.90 4.91 o
4 8 0 50.30 53.18 6.19 o
5 8 0 17.66 16.93 7.48 o
6 8 0 75.98 56.69 8.87 o
1 9 0 0.05 -4.71 5.14 o
2 9 0 7.95 9.66 5.94 o
3 9 0 0.23 -1.71 5.95 o
4 9 0 329.99 399.49 17.56 o
5 9 0 26.36 45.95 14.23 o
2 0 1 142.22 148.48 6.61 o
3 0 1 74.38 73.40 2.80 o
4 0 1 763.98 811.14 8.14 o
5 0 1 39.87 40.03 2.87 o
6 0 1 639.19 640.45 9.75 o
7 0 1 327.26 340.45 8.67 o
8 0 1 58.13 58.82 9.63 o
9 0 1 37.89 44.17 12.65 o
-9 1 1 1.81 20.98 8.71 o
-8 1 1 10.63 5.69 10.05 o
-7 1 1 253.15 258.85 10.17 o
-6 1 1 252.23 247.80 7.63 o
-5 1 1 87.07 83.18 3.14 o
-4 1 1 484.07 501.41 6.59 o
-3 1 1 2991.73 2986.86 20.88 o
-2 1 1 330.27 328.89 19.13 o
2 1 1 330.04 323.96 7.97 o
3 1 1 2992.66 3022.70 24.83 o
4 1 1 483.76 477.47 7.04 o
5 1 1 87.09 82.23 3.43 o
6 1 1 252.04 254.42 7.59 o
7 1 1 253.34 244.55 9.95 o
8 1 1 10.59 16.01 6.45 o
9 1 1 1.84 9.93 8.22 o
-10 2 1 14.13 30.51 17.03 o
-9 2 1 27.08 32.16 8.06 o
-8 2 1 13.21 1.37 6.08 o
-7 2 1 10.42 11.13 5.62 o
-6 2 1 94.19 89.07 4.60 o
-5 2 1 419.92 417.72 6.95 o
-4 2 1 346.82 340.56 4.35 o
-3 2 1 22.21 21.77 1.46 o
-2 2 1 433.54 436.48 5.91 o
-1 2 1 1448.85 1404.75 29.42 o
0 2 1 436.95 421.73 8.59 o
1 2 1 1447.38 1428.36 18.13 o
2 2 1 433.62 432.49 6.08 o
3 2 1 22.20 20.32 1.54 o
4 2 1 346.90 343.02 5.83 o
5 2 1 420.25 425.29 8.21 o
6 2 1 94.18 103.11 5.69 o
7 2 1 10.54 3.23 4.72 o
8 2 1 13.26 18.95 6.59 o
9 2 1 27.13 20.18 7.55 o
-9 3 1 21.52 25.97 9.47 o
-8 3 1 40.77 34.98 7.17 o
-7 3 1 440.39 437.87 12.42 o
-6 3 1 57.94 55.20 7.11 o
-5 3 1 273.30 270.96 5.71 o
-4 3 1 47.76 48.99 2.47 o
-3 3 1 160.99 156.99 3.39 o
-2 3 1 118.53 118.18 2.61 o
-1 3 1 174.42 170.71 3.61 o
0 3 1 3349.28 3266.42 28.46 o
1 3 1 173.96 173.55 3.97 o
2 3 1 118.77 120.04 3.17 o
3 3 1 161.12 166.47 3.98 o
4 3 1 47.63 51.62 3.05 o
5 3 1 273.31 279.78 6.56 o
6 3 1 58.15 60.86 4.51 o
7 3 1 440.33 440.99 11.74 o
8 3 1 40.83 36.16 7.22 o
9 3 1 21.47 13.85 10.49 o
-9 4 1 15.55 3.97 9.83 o
-8 4 1 55.34 53.47 8.68 o
-7 4 1 11.95 15.52 6.53 o
-6 4 1 35.05 35.77 4.15 o
-5 4 1 191.18 191.56 5.85 o
-4 4 1 7.74 5.75 2.30 o
-3 4 1 87.75 86.24 2.95 o
-2 4 1 364.04 368.58 4.82 o
-1 4 1 1100.95 1102.93 10.71 o
0 4 1 972.55 1003.67 10.76 o
1 4 1 1100.31 1072.88 16.48 o
2 4 1 364.55 377.20 5.95 o
3 4 1 87.95 83.38 3.05 o
4 4 1 7.81 6.99 2.63 o
5 4 1 191.31 191.22 5.30 o
6 4 1 35.21 32.94 3.91 o
7 4 1 11.92 -5.02 6.13 o
8 4 1 55.15 54.11 8.58 o
9 4 1 15.54 39.35 18.15 o
-8 5 1 0.88 -3.71 10.52 o
-7 5 1 51.10 41.32 13.83 o
-6 5 1 286.51 268.33 8.63 o
-5 5 1 16.21 17.73 3.85 o
-4 5 1 0.21 3.22 3.04 o
-3 5 1 89.50 92.38 3.76 o
-2 5 1 351.47 351.59 5.63 o
-1 5 1 499.81 511.18 8.43 o
0 5 1 2174.95 2265.18 22.98 o
1 5 1 499.50 504.94 7.20 o
2 5 1 351.01 350.28 6.54 o
3 5 1 89.53 86.92 3.74 o
4 5 1 0.23 -1.76 3.15 o
5 5 1 16.33 21.26 4.02 o
6 5 1 286.72 282.31 8.85 o
7 5 1 51.10 54.68 9.01 o
8 5 1 0.88 6.69 12.19 o
-8 6 1 2.69 -1.12 12.08 o
-7 6 1 164.79 175.26 13.32 o
-6 6 1 141.85 131.54 8.27 o
-5 6 1 73.03 68.71 5.95 o
-4 6 1 331.93 322.88 7.75 o
-3 6 1 311.37 313.10 6.83 o
-2 6 1 59.16 64.80 4.12 o
-1 6 1 84.41 81.75 4.17 o
0 6 1 754.13 762.78 14.30 o
1 6 1 84.62 83.94 4.27 o
2 6 1 59.06 65.16 3.71 o
3 6 1 310.75 304.12 6.76 o
4 6 1 332.28 339.68 7.97 o
5 6 1 73.11 84.72 6.22 o
6 6 1 141.46 130.16 8.30 o
7 6 1 165.20 177.58 14.04 o
-7 7 1 74.21 81.67 11.89 o
-6 7 1 39.25 42.50 7.25 o
-5 7 1 2.27 5.44 6.56 o
-4 7 1 61.49 61.50 5.59 o
-3 7 1 71.69 79.59 5.76 o
-2 7 1 64.72 65.67 6.29 o
-1 7 1 1.51 0.26 5.09 o
0 7 1 88.29 86.12 4.85 o
1 7 1 1.52 -2.38 7.77 o
2 7 1 64.57 63.08 6.15 o
3 7 1 71.68 79.96 5.74 o
4 7 1 61.29 68.72 8.05 o
5 7 1 2.24 -0.97 5.98 o
6 7 1 39.54 48.66 8.04 o
7 7 1 74.22 73.00 11.56 o
-6 8 1 1.51 -7.15 8.77 o
-5 8 1 15.47 42.71 13.17 o
-4 8 1 19.22 18.05 8.31 o
-3 8 1 189.12 182.86 9.97 o
-2 8 1 100.92 103.29 7.96 o
-1 8 1 78.09 69.05 6.87 o
0 8 1 271.52 252.38 9.23 o
1 8 1 78.27 87.08 7.50 o
2 8 1 100.95 103.67 8.14 o
3 8 1 188.90 189.06 10.02 o
4 8 1 19.20 22.74 7.66 o
5 8 1 15.39 11.84 14.24 o
6 8 1 1.51 0.54 8.09 o
-5 9 1 38.81 36.78 20.59 o
-4 9 1 10.55 8.25 10.05 o
-3 9 1 13.37 16.87 6.76 o
-2 9 1 98.21 98.16 10.37 o
-1 9 1 1.41 0.79 7.53 o
0 9 1 141.42 129.33 9.98 o
1 9 1 1.38 7.51 6.72 o
2 9 1 98.41 101.17 9.35 o
3 9 1 13.38 -1.69 6.94 o
4 9 1 10.49 18.49 9.22 o
-3 10 1 29.28 34.14 9.25 o
-2 10 1 6.77 8.61 7.27 o
-1 10 1 0.61 9.91 7.76 o
0 10 1 18.81 1.63 12.04 o
1 10 1 0.59 -5.80 8.55 o
2 10 1 6.83 5.51 8.59 o
3 10 1 29.40 27.53 11.83 o
-6 2 2 231.47 248.21 14.95 o
-5 2 2 162.81 147.46 10.85 o
-7 3 2 74.00 79.64 16.42 o
-6 3 2 123.51 126.90 11.89 o
-5 3 2 9.85 5.23 4.94 o
-4 3 2 196.14 195.99 9.22 o
4 3 2 196.27 184.99 16.84 o
5 3 2 9.79 12.26 11.23 o
6 3 2 123.68 126.27 17.51 o
-7 4 2 23.40 10.60 8.51 o
-6 4 2 75.10 66.64 15.86 o
-5 4 2 24.44 19.01 6.46 o
-4 4 2 140.18 149.61 8.70 o
-3 4 2 22.38 21.16 4.63 o
3 4 2 22.35 29.37 7.48 o
4 4 2 139.82 155.01 17.34 o
5 4 2 24.41 30.71 13.78 o
6 4 2 75.02 51.74 10.40 o
7 4 2 23.50 11.11 10.34 o
-7 5 2 47.63 23.54 14.31 o
-6 5 2 334.83 303.13 43.64 o
-5 5 2 5.64 0.85 6.92 o
-4 5 2 420.73 418.05 14.86 o
-3 5 2 120.96 119.80 15.63 o
-2 5 2 31.27 29.73 6.04 o
-1 5 2 552.05 559.91 16.72 o
1 5 2 552.07 563.84 17.72 o
2 5 2 31.45 24.82 7.50 o
3 5 2 120.82 126.36 13.31 o
4 5 2 420.72 448.63 27.98 o
5 5 2 5.67 11.78 12.34 o
6 5 2 334.54 344.24 18.77 o
7 5 2 47.54 40.16 16.59 o
-6 6 2 16.71 14.02 19.42 o
-5 6 2 55.28 49.58 7.85 o
-4 6 2 111.09 114.28 9.29 o
-3 6 2 205.01 181.98 12.48 o
-2 6 2 41.10 31.08 7.15 o
-1 6 2 31.67 30.22 7.51 o
0 6 2 763.05 768.49 16.66 o
1 6 2 31.76 30.93 10.78 o
2 6 2 41.12 51.41 12.56 o
3 6 2 205.19 206.78 18.29 o
4 6 2 110.90 130.45 12.89 o
5 6 2 55.30 56.24 11.81 o
6 6 2 16.76 16.85 8.92 o
-5 7 2 42.63 46.69 16.01 o
-4 7 2 9.27 4.39 7.74 o
-3 7 2 22.64 23.23 11.34 o
-2 7 2 255.75 229.96 21.37 o
-1 7 2 188.59 198.52 10.08 o
0 7 2 512.03 524.79 15.02 o
1 7 2 188.58 185.88 9.81 o
2 7 2 255.30 247.56 21.51 o
3 7 2 22.69 21.40 7.12 o
4 7 2 9.35 13.57 11.66 o
5 7 2 42.59 49.58 18.29 o
-4 8 2 20.71 13.84 13.87 o
-3 8 2 192.54 176.93 21.29 o
-2 8 2 51.36 52.38 15.20 o
-1 8 2 36.50 25.32 12.37 o
0 8 2 26.53 36.99 10.09 o
1 8 2 36.48 33.63 11.16 o
2 8 2 51.38 54.16 15.19 o
3 8 2 193.11 201.36 23.82 o
4 8 2 20.78 10.17 16.06 o