#------------------------------------------------------------------------------
#$Date: 2021-03-02 08:04:16 +0200 (Tue, 02 Mar 2021) $
#$Revision: 262343 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/87/2108776.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_2108776
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   8.2043
_cell_length_b                   8.8536
_cell_length_c                   8.6809
_exptl_crystal_F_000             328.00
_reflns_d_resolution_high        0.7752
_cod_data_source_file            um5047Xylitol0_96GPasup6.hkl
_cod_data_source_block           Xylitol0_96GPa
_shelx_title                     ' xyl1022 in P212121 No19'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            68.14
_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
1 1 0 386.79 367.84 14.46 o
1 2 0 3469.01 3466.24 28.88 o
2 2 0 1463.31 1459.89 14.96 o
3 2 0 1923.74 1904.18 26.48 o
2 3 0 486.96 502.11 9.14 o
3 3 0 365.91 352.43 5.73 o
4 3 0 143.10 139.22 4.70 o
2 4 0 47.42 44.64 2.52 o
3 4 0 142.19 139.66 3.60 o
4 4 0 100.52 98.61 4.16 o
5 4 0 58.61 54.38 6.18 o
3 5 0 51.59 50.96 3.36 o
4 5 0 27.92 29.26 2.82 o
5 5 0 402.04 412.07 13.22 o
3 6 0 106.17 100.75 11.46 o
4 6 0 85.25 78.05 5.17 o
5 6 0 112.88 117.50 6.04 o
6 6 0 7.28 7.65 2.96 o
5 7 0 8.15 7.15 3.96 o
6 7 0 9.17 8.87 6.87 o
6 8 0 31.89 37.50 14.00 o
7 8 0 5.13 9.25 9.07 o
-2 1 1 327.36 329.76 11.30 o
-1 1 1 511.32 525.71 15.28 o
0 1 1 285.59 282.83 7.87 o
1 1 1 510.03 495.70 14.46 o
2 1 1 327.08 321.66 7.70 o
-3 2 1 3.71 2.74 0.90 o
-2 2 1 249.71 264.49 6.45 o
-1 2 1 1577.29 1559.95 38.67 o
1 2 1 1575.72 1571.06 21.13 o
2 2 1 249.73 246.88 6.44 o
3 2 1 3.68 3.72 0.97 o
-4 3 1 67.49 67.68 3.43 o
-3 3 1 103.41 104.10 3.10 o
-2 3 1 240.37 258.93 14.34 o
-1 3 1 199.78 206.44 11.14 o
1 3 1 199.24 187.38 8.89 o
2 3 1 240.72 250.24 7.69 o
3 3 1 103.49 103.00 3.58 o
4 3 1 67.41 68.14 4.01 o
-5 4 1 119.95 112.66 7.03 o
-4 4 1 6.12 6.57 1.62 o
-3 4 1 87.60 81.48 3.25 o
-2 4 1 450.81 445.58 17.23 o
2 4 1 451.21 430.18 13.56 o
3 4 1 87.73 81.91 3.11 o
4 4 1 6.18 4.96 1.44 o
5 4 1 119.96 124.71 7.92 o
-5 5 1 12.64 11.29 2.45 o
-4 5 1 21.71 21.85 2.14 o
-3 5 1 38.77 37.61 3.20 o
3 5 1 38.78 39.78 3.38 o
4 5 1 21.92 22.40 2.23 o
5 5 1 12.69 12.27 2.59 o
-6 6 1 69.88 61.50 8.60 o
-5 6 1 89.60 90.75 6.43 o
-4 6 1 231.69 200.60 10.35 o
-3 6 1 83.66 92.71 7.75 o
3 6 1 83.38 78.02 11.02 o
4 6 1 231.86 243.39 8.84 o
5 6 1 89.66 85.76 6.99 o
6 6 1 69.71 68.02 7.56 o
-6 7 1 16.40 24.19 4.99 o
-5 7 1 0.74 0.81 3.39 o
-4 7 1 66.87 64.42 14.19 o
5 7 1 0.75 0.86 2.95 o
6 7 1 16.56 13.11 4.33 o
-7 8 1 70.26 70.44 14.57 o
-6 8 1 1.18 3.74 5.99 o
6 8 1 1.16 -1.88 5.44 o
7 8 1 70.23 54.02 12.92 o
0 0 2 4642.82 4609.19 145.41 o
1 0 2 2849.40 2598.33 20.04 o
-2 1 2 1119.80 1134.34 24.80 o
-1 1 2 616.27 639.01 20.36 o
0 1 2 1980.70 1827.25 15.43 o
1 1 2 616.57 619.31 15.54 o
2 1 2 1118.76 1123.88 13.58 o
-3 2 2 8.49 11.50 2.07 o
-2 2 2 17.07 17.32 1.12 o
-1 2 2 671.85 700.47 10.44 o
1 2 2 671.81 695.62 12.10 o
2 2 2 17.07 17.26 1.17 o
3 2 2 8.55 10.25 2.11 o
-4 3 2 169.08 162.51 6.48 o
-3 3 2 308.31 322.57 6.11 o
-2 3 2 600.30 616.91 12.89 o
-1 3 2 734.82 763.58 13.79 o
1 3 2 735.86 766.24 11.70 o
2 3 2 600.42 628.74 18.30 o
3 3 2 308.20 304.15 9.38 o
4 3 2 169.12 166.50 6.58 o
-5 4 2 10.13 10.33 3.91 o
-4 4 2 92.26 87.52 3.90 o
-3 4 2 3.28 4.80 1.17 o
-2 4 2 250.60 237.18 5.92 o
2 4 2 250.86 244.18 6.92 o
3 4 2 3.28 3.73 1.08 o
4 4 2 92.07 90.06 4.32 o
5 4 2 10.10 7.22 2.56 o
-5 5 2 9.07 6.40 2.56 o
-4 5 2 313.58 327.70 9.13 o
-3 5 2 102.54 100.65 5.82 o
3 5 2 102.37 110.36 5.02 o
4 5 2 313.43 334.22 9.19 o
5 5 2 9.05 12.22 2.75 o
-6 6 2 9.18 8.69 4.02 o
-5 6 2 36.95 30.66 5.30 o
-4 6 2 115.75 127.50 20.80 o
-3 6 2 145.81 137.19 10.64 o
3 6 2 145.84 142.89 13.12 o
4 6 2 115.57 253.84 35.77 o
5 6 2 36.95 38.21 5.23 o
6 6 2 9.21 7.13 3.10 o
-6 7 2 15.43 4.97 3.60 o
-5 7 2 37.29 35.98 5.49 o
-4 7 2 5.86 -3.62 5.98 o
5 7 2 37.32 41.11 5.55 o
6 7 2 15.39 9.88 4.17 o
-7 8 2 77.68 95.95 22.94 o
-6 8 2 9.30 5.77 6.71 o
6 8 2 9.32 8.88 6.13 o
7 8 2 77.59 117.44 26.17 o
1 0 3 2.52 2.21 0.42 o
-2 1 3 864.76 836.37 22.01 o
-1 1 3 434.23 407.54 9.03 o
0 1 3 3804.24 3680.90 51.83 o
1 1 3 434.80 421.03 10.26 o
2 1 3 864.49 817.94 12.81 o
-3 2 3 739.87 760.67 14.30 o
-2 2 3 599.39 633.80 18.44 o
-1 2 3 1687.64 1734.21 33.25 o
0 2 3 366.71 349.59 7.99 o
1 2 3 1687.69 1755.25 25.63 o
2 2 3 599.71 631.93 14.01 o
3 2 3 739.90 744.35 11.93 o
-4 3 3 11.41 7.58 1.66 o
-3 3 3 524.57 566.19 12.82 o
-2 3 3 23.44 25.87 2.07 o
-1 3 3 992.74 1040.27 17.17 o
1 3 3 992.36 1021.23 12.42 o
2 3 3 23.51 23.09 1.71 o
3 3 3 525.07 554.24 11.80 o
4 3 3 11.43 12.17 2.17 o
-5 4 3 202.65 202.91 21.92 o
-4 4 3 517.90 540.60 14.77 o
-3 4 3 0.29 -0.45 1.25 o
-2 4 3 13.46 15.11 2.06 o
2 4 3 13.37 11.95 1.46 o
3 4 3 0.30 0.29 1.44 o
4 4 3 517.96 555.39 15.58 o
5 4 3 203.13 211.43 12.11 o
-5 5 3 38.34 33.19 3.91 o
-4 5 3 95.26 101.34 5.34 o
-3 5 3 99.57 99.65 7.41 o
-2 5 3 73.74 59.80 6.75 o
2 5 3 73.86 68.56 7.87 o
3 5 3 99.55 89.91 5.25 o
4 5 3 95.37 103.32 5.33 o
5 5 3 38.53 40.83 4.37 o
-6 6 3 74.81 62.69 7.77 o
-5 6 3 52.34 44.94 5.00 o
-4 6 3 202.54 221.10 9.98 o
-3 6 3 397.96 380.54 18.04 o
3 6 3 397.76 394.28 20.83 o
4 6 3 202.69 219.97 8.91 o
5 6 3 52.33 53.23 5.86 o
6 6 3 74.96 78.11 8.28 o
-6 7 3 47.12 41.50 8.29 o
-5 7 3 24.80 20.06 6.33 o
-4 7 3 8.62 2.89 8.70 o
4 7 3 8.67 14.43 8.47 o
5 7 3 24.70 36.50 5.72 o
6 7 3 47.08 60.19 7.03 o
-7 8 3 9.73 20.17 13.03 o
-6 8 3 61.07 64.02 23.87 o
6 8 3 61.08 58.19 12.19 o
0 0 4 56.95 51.50 2.04 o
1 0 4 2.96 2.88 0.58 o
2 0 4 0.25 -0.14 1.19 o
-2 1 4 416.31 418.93 8.66 o
-1 1 4 89.46 88.98 2.95 o
0 1 4 172.42 166.19 3.21 o
1 1 4 89.66 92.50 3.68 o
2 1 4 415.53 435.16 10.67 o
-3 2 4 22.15 16.83 2.23 o
-2 2 4 12.99 13.88 1.58 o
-1 2 4 173.90 173.18 4.85 o
0 2 4 2.82 2.97 0.71 o
1 2 4 173.99 173.10 4.10 o
2 2 4 13.01 14.88 1.56 o
3 2 4 22.14 20.53 2.26 o
-4 3 4 133.82 139.56 6.95 o
-3 3 4 565.34 584.42 11.86 o
-2 3 4 127.94 126.87 4.81 o
-1 3 4 938.43 1026.77 17.33 o
1 3 4 938.13 981.23 15.99 o
2 3 4 128.28 126.95 4.23 o
3 3 4 565.31 601.67 9.79 o
4 3 4 134.10 154.55 12.18 o
-5 4 4 140.73 124.67 13.25 o
-4 4 4 96.34 99.46 6.10 o
-3 4 4 97.64 91.34 4.76 o
-2 4 4 184.28 190.88 7.38 o
2 4 4 183.86 191.72 6.46 o
3 4 4 97.67 100.24 4.53 o
4 4 4 96.49 96.45 5.11 o
5 4 4 140.60 141.28 11.77 o
-5 5 4 4.09 5.68 3.41 o
-4 5 4 316.22 328.85 10.55 o
-3 5 4 116.67 119.34 7.70 o
-2 5 4 141.06 136.64 9.92 o
2 5 4 140.89 150.54 8.99 o
3 5 4 116.53 126.50 6.36 o
4 5 4 316.27 346.59 10.10 o
5 5 4 4.07 2.61 2.32 o
-6 6 4 94.73 84.96 11.09 o
-5 6 4 2.93 1.32 2.61 o
-4 6 4 22.84 20.39 3.58 o
-3 6 4 108.15 109.71 9.87 o
3 6 4 108.48 103.46 11.05 o
4 6 4 22.78 25.71 3.63 o
5 6 4 2.88 0.74 2.77 o
6 6 4 94.85 104.79 11.19 o
-6 7 4 25.11 17.61 6.36 o
-5 7 4 45.54 45.46 8.55 o
4 7 4 17.25 3.30 6.34 o
5 7 4 45.55 39.71 7.23 o
6 7 4 25.07 29.02 5.63 o
-6 8 4 19.92 14.05 13.64 o
6 8 4 19.98 14.21 10.94 o
1 0 5 97.81 94.89 2.82 o
2 0 5 171.54 182.81 9.50 o
-3 1 5 117.49 120.48 15.88 o
-2 1 5 279.02 287.69 7.67 o
-1 1 5 261.02 252.83 5.33 o
0 1 5 30.61 26.26 1.43 o
1 1 5 261.48 258.64 5.86 o
2 1 5 278.73 287.15 6.63 o
3 1 5 117.60 116.12 8.10 o
-3 2 5 118.63 109.82 5.35 o
-2 2 5 172.91 172.73 5.43 o
-1 2 5 68.94 67.95 3.55 o
0 2 5 10.30 9.98 1.59 o
1 2 5 68.84 70.23 3.18 o
2 2 5 172.77 177.53 5.44 o
3 2 5 118.38 110.92 5.26 o
-4 3 5 150.95 136.94 10.58 o
-3 3 5 162.24 153.00 5.81 o
-2 3 5 40.05 41.96 3.74 o
-1 3 5 161.06 161.91 7.59 o
1 3 5 160.73 166.77 6.18 o
2 3 5 39.91 39.37 2.85 o
3 3 5 162.19 161.51 6.13 o
4 3 5 150.68 165.00 11.18 o
-5 4 5 120.22 102.20 17.15 o
-4 4 5 112.94 100.52 6.05 o
-3 4 5 102.71 95.40 5.69 o
-2 4 5 62.85 64.43 5.84 o
-1 4 5 17.00 16.79 6.50 o
1 4 5 17.00 17.23 4.24 o
2 4 5 63.04 67.43 4.17 o
3 4 5 102.46 104.58 5.23 o
4 4 5 112.87 108.03 6.05 o
5 4 5 120.17 109.28 15.89 o
-5 5 5 8.36 13.97 3.41 o
-4 5 5 27.16 23.49 3.46 o
-3 5 5 43.71 37.16 5.34 o
-2 5 5 229.01 195.49 12.78 o
2 5 5 228.78 193.13 11.04 o
3 5 5 43.72 38.14 3.93 o
4 5 5 27.13 24.88 3.33 o
5 5 5 8.37 3.88 2.79 o
-6 6 5 43.70 41.83 10.56 o
-5 6 5 45.14 46.07 5.47 o
-4 6 5 63.44 61.45 8.95 o
-3 6 5 8.31 10.36 10.71 o
3 6 5 8.36 30.01 9.61 o
4 6 5 63.65 73.06 6.74 o
5 6 5 45.17 51.11 5.29 o
6 6 5 43.66 52.20 10.37 o
-6 7 5 19.87 33.14 6.74 o
-5 7 5 5.56 4.59 5.68 o
5 7 5 5.57 8.15 4.88 o
6 7 5 19.85 6.51 6.09 o
0 0 6 200.73 200.82 6.39 o
1 0 6 160.90 169.69 3.88 o
2 0 6 636.38 645.59 13.14 o
-3 1 6 82.22 83.90 14.66 o
-2 1 6 51.36 53.08 4.26 o
-1 1 6 80.35 82.76 3.31 o
0 1 6 47.34 46.38 2.43 o
1 1 6 80.25 77.07 3.04 o
2 1 6 51.15 51.01 3.50 o
3 1 6 82.29 84.53 7.78 o
-3 2 6 60.17 55.76 4.48 o
-2 2 6 221.53 219.59 7.43 o
-1 2 6 60.10 62.74 4.23 o
0 2 6 75.50 69.33 4.06 o
1 2 6 60.24 60.02 3.42 o
2 2 6 222.16 226.65 8.41 o
3 2 6 60.19 54.13 4.13 o
-4 3 6 52.01 39.73 7.83 o
-3 3 6 80.17 89.80 5.23 o
-2 3 6 65.22 68.18 4.83 o
-1 3 6 84.91 79.14 6.96 o
1 3 6 84.95 85.60 6.05 o
2 3 6 65.16 64.54 4.12 o
3 3 6 80.10 86.95 4.94 o
4 3 6 51.97 49.79 7.18 o
-5 4 6 6.50 8.74 5.94 o
-4 4 6 0.31 -1.77 2.78 o
-3 4 6 86.23 84.11 5.72 o
-2 4 6 242.91 256.84 12.69 o
-1 4 6 34.84 21.99 8.09 o
1 4 6 34.81 32.71 5.66 o
2 4 6 242.90 276.53 10.14 o
3 4 6 86.34 91.66 5.64 o
4 4 6 0.30 -0.15 2.35 o
5 4 6 6.51 10.35 5.37 o
-5 5 6 2.06 5.25 5.20 o
-4 5 6 35.74 39.27 5.23 o
-3 5 6 62.41 64.44 6.77 o
-2 5 6 35.19 34.39 8.20 o
2 5 6 35.13 17.68 5.80 o
3 5 6 62.34 58.55 5.96 o
4 5 6 35.83 42.48 4.89 o
5 5 6 2.08 0.59 4.16 o
-6 6 6 7.51 8.10 6.25 o
-5 6 6 12.88 13.85 4.24 o
-4 6 6 31.36 31.55 10.34 o
4 6 6 31.39 29.95 6.18 o
5 6 6 12.89 16.55 3.56 o
6 6 6 7.53 4.82 5.18 o
-6 7 6 3.07 8.55 11.68 o
-5 7 6 17.65 14.07 6.63 o
5 7 6 17.61 -2.76 7.85 o
1 0 7 140.67 153.19 5.12 o
2 0 7 4.27 4.41 2.68 o
-3 1 7 53.60 39.65 11.24 o
-2 1 7 149.63 145.43 6.92 o
-1 1 7 95.35 89.01 4.69 o
0 1 7 17.41 17.70 1.92 o
1 1 7 95.14 85.52 4.60 o
2 1 7 149.49 152.31 7.40 o
3 1 7 53.47 56.19 7.17 o
-3 2 7 135.80 130.57 11.42 o
-2 2 7 169.34 161.49 9.07 o
-1 2 7 48.81 49.37 5.09 o
0 2 7 53.27 51.12 4.30 o
1 2 7 49.02 49.32 4.47 o
2 2 7 169.21 173.57 7.37 o
3 2 7 135.74 149.07 9.60 o
-4 3 7 2.05 0.78 3.87 o
-3 3 7 5.25 5.79 2.23 o
-2 3 7 188.02 191.82 7.96 o
-1 3 7 44.45 40.16 13.53 o
1 3 7 44.30 45.35 6.45 o
2 3 7 187.74 202.95 7.68 o
3 3 7 5.29 3.14 2.24 o
4 3 7 2.08 2.69 3.67 o
-4 4 7 6.91 3.50 2.70 o
-3 4 7 54.70 60.53 5.33 o
-2 4 7 26.52 18.73 4.92 o
2 4 7 26.57 28.73 4.84 o
3 4 7 54.67 59.57 4.97 o
4 4 7 6.89 4.83 3.93 o
-5 5 7 25.22 28.99 7.85 o
-4 5 7 58.16 65.72 10.33 o
-3 5 7 1.57 5.21 5.92 o
3 5 7 1.58 -0.67 3.39 o
4 5 7 57.96 59.35 5.80 o
5 5 7 25.19 23.76 6.54 o
-5 6 7 9.61 8.00 4.60 o
-4 6 7 5.31 8.31 5.84 o
4 6 7 5.33 4.13 4.46 o
5 6 7 9.62 15.28 4.97 o
-5 7 7 33.82 43.03 16.10 o
5 7 7 33.86 -3.87 10.79 o
0 0 8 18.29 19.83 2.72 o
1 0 8 0.34 0.70 2.86 o
2 0 8 365.17 418.72 18.13 o
-2 1 8 55.32 60.30 10.05 o
-1 1 8 13.04 9.97 2.30 o
0 1 8 46.18 42.67 3.42 o
1 1 8 13.04 11.17 2.78 o
2 1 8 55.29 54.74 11.68 o
-3 2 8 30.04 30.31 6.34 o
-2 2 8 96.84 89.33 7.47 o
-1 2 8 125.66 134.76 9.14 o
0 2 8 3.01 1.81 2.11 o
1 2 8 125.89 142.15 8.68 o
2 2 8 96.93 90.94 7.20 o
3 2 8 30.05 28.28 5.71 o
-4 3 8 8.87 5.75 14.28 o
-3 3 8 2.27 1.53 2.97 o
-2 3 8 54.33 55.03 5.49 o
-1 3 8 21.42 17.72 5.46 o
1 3 8 21.43 7.95 4.32 o
2 3 8 54.43 54.53 5.93 o
3 3 8 2.29 2.65 2.60 o
4 3 8 8.85 13.15 6.38 o
-4 4 8 4.11 5.01 3.93 o
-3 4 8 15.07 10.43 3.94 o
-2 4 8 21.61 13.35 7.44 o
2 4 8 21.59 13.06 6.64 o
3 4 8 15.17 22.03 4.17 o
4 4 8 4.12 0.10 4.43 o
-5 5 8 35.16 39.96 10.48 o
-4 5 8 8.40 15.95 7.91 o
-3 5 8 2.68 -4.48 20.74 o
3 5 8 2.67 -2.29 4.26 o
4 5 8 8.41 1.18 3.52 o
5 5 8 35.15 43.21 8.33 o
-4 6 8 1.94 15.53 21.97 o
4 6 8 1.94 5.93 5.67 o
1 0 9 7.06 13.83 4.08 o
-2 1 9 13.21 20.09 7.38 o
-1 1 9 36.43 34.37 4.29 o
0 1 9 2.06 1.91 2.30 o
1 1 9 36.47 25.24 4.33 o
2 1 9 13.19 16.92 12.14 o
-3 2 9 60.66 99.48 20.70 o
-2 2 9 9.90 3.97 3.21 o
-1 2 9 67.86 71.61 8.39 o
0 2 9 42.53 32.18 6.21 o
1 2 9 67.70 54.98 7.93 o
2 2 9 9.89 10.24 3.34 o
3 2 9 60.54 70.50 11.07 o
-4 3 9 1.32 1.67 6.80 o
-3 3 9 10.46 15.16 10.33 o
-2 3 9 24.16 26.36 5.29 o
-1 3 9 8.62 3.93 4.28 o
1 3 9 8.63 10.72 4.47 o
2 3 9 24.13 16.90 9.23 o
3 3 9 10.39 18.80 10.26 o
4 3 9 1.32 11.36 9.46 o
-4 4 9 4.68 6.31 6.37 o
-3 4 9 2.57 0.36 5.60 o
-2 4 9 66.45 63.10 11.83 o
2 4 9 66.43 52.31 7.90 o
3 4 9 2.57 -5.97 6.66 o
4 4 9 4.73 4.20 5.63 o
-3 5 9 3.87 -10.27 10.27 o
3 5 9 3.85 12.24 6.93 o
0 0 10 27.47 19.69 7.42 o
1 0 10 0.62 -3.02 3.33 o
-2 1 10 26.25 48.69 12.34 o
-1 1 10 23.73 21.26 6.12 o
0 1 10 52.60 60.89 11.31 o
1 1 10 23.73 31.10 6.90 o
2 1 10 26.30 26.43 7.79 o
-3 2 10 27.94 40.87 14.74 o
-2 2 10 2.79 10.51 7.96 o
-1 2 10 6.15 10.01 8.85 o
0 2 10 1.31 -3.43 7.40 o
1 2 10 6.15 7.27 5.60 o
2 2 10 2.77 -1.47 5.12 o
3 2 10 27.92 19.87 11.55 o
-3 3 10 34.35 36.54 14.74 o
-2 3 10 87.86 96.75 12.03 o
1 3 10 18.44 19.03 8.62 o
2 3 10 87.79 78.71 10.25 o
3 3 10 34.44 34.07 13.41 o
1 0 11 0.19 8.46 8.64 o
0 1 11 3.49 6.42 10.79 o