#------------------------------------------------------------------------------
#$Date: 2021-03-02 08:04:16 +0200 (Tue, 02 Mar 2021) $
#$Revision: 262343 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/87/2108778.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_2108778
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   8.1054
_cell_length_b                   8.7520
_cell_length_c                   8.4617
_exptl_crystal_F_000             328.00
_reflns_d_resolution_high        0.7889
_cod_data_source_file            um5047Xylitol2GPasup8.hkl
_cod_data_source_block           Xylitol2GPa
_shelx_title                     ' xyl2233 in P212121 No19'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            56.57
_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
1 1 0 349.17 399.50 11.48 o
1 2 0 3023.84 3761.96 41.72 o
2 2 0 1497.53 1875.80 28.87 o
3 2 0 1869.95 2222.60 65.13 o
1 3 0 870.07 923.29 41.97 o
2 3 0 509.55 642.35 13.39 o
3 3 0 342.60 367.38 11.53 o
4 3 0 165.81 161.29 10.04 o
2 4 0 15.56 12.30 2.99 o
3 4 0 106.17 100.91 6.00 o
4 4 0 87.90 82.43 9.06 o
5 4 0 39.66 40.48 10.56 o
3 5 0 34.04 21.07 5.70 o
4 5 0 35.62 43.83 6.68 o
5 5 0 318.86 346.71 24.39 o
3 6 0 71.21 68.17 12.71 o
4 6 0 46.24 45.95 7.77 o
5 6 0 45.61 51.95 8.19 o
6 6 0 2.52 -9.36 9.36 o
4 7 0 0.04 17.98 36.96 o
5 7 0 3.12 9.77 7.11 o
6 7 0 1.15 -1.68 12.26 o
6 8 0 7.46 -3.93 14.51 o
7 8 0 1.65 -10.30 21.70 o
-2 1 1 282.23 291.62 24.50 o
-1 1 1 443.36 508.79 29.74 o
1 1 1 442.17 463.60 34.55 o
2 1 1 281.97 282.25 18.34 o
-3 2 1 12.67 12.00 2.80 o
-2 2 1 312.29 365.18 11.14 o
-1 2 1 1411.90 1487.42 26.50 o
1 2 1 1410.51 1421.90 20.54 o
2 2 1 312.29 328.49 9.90 o
3 2 1 12.61 12.46 3.05 o
-4 3 1 52.44 52.79 6.78 o
-3 3 1 114.16 110.39 6.44 o
-2 3 1 155.22 174.01 12.33 o
-1 3 1 170.37 172.83 14.93 o
1 3 1 169.97 162.72 12.13 o
2 3 1 155.41 156.13 7.22 o
3 3 1 114.26 116.92 6.24 o
4 3 1 52.36 51.63 7.00 o
-5 4 1 106.28 106.83 13.70 o
-4 4 1 3.85 2.70 3.00 o
-3 4 1 69.54 60.76 5.69 o
-2 4 1 333.04 312.78 17.55 o
2 4 1 333.34 322.66 15.52 o
3 4 1 69.66 69.39 5.57 o
4 4 1 3.90 -0.28 3.17 o
5 4 1 106.32 110.67 16.68 o
-5 5 1 5.44 3.39 5.49 o
-4 5 1 4.99 5.34 3.97 o
-3 5 1 28.24 30.03 5.81 o
3 5 1 28.26 26.55 5.36 o
4 5 1 5.04 6.65 3.70 o
5 5 1 5.47 13.01 5.85 o
-6 6 1 45.30 33.19 14.13 o
-5 6 1 39.59 35.58 10.43 o
-4 6 1 140.86 160.65 18.96 o
-3 6 1 88.88 93.90 15.39 o
3 6 1 88.65 100.94 18.38 o
4 6 1 141.00 156.88 13.66 o
5 6 1 39.64 37.38 9.06 o
6 6 1 45.16 55.73 13.25 o
-6 7 1 6.49 5.66 9.73 o
-5 7 1 0.68 -3.95 10.19 o
-4 7 1 29.78 5.36 19.77 o
4 7 1 29.70 18.38 21.21 o
5 7 1 0.69 -5.20 10.08 o
6 7 1 6.57 17.20 9.22 o
-7 8 1 13.96 14.17 29.39 o
-6 8 1 1.10 11.23 14.42 o
6 8 1 1.11 10.75 20.20 o
7 8 1 13.97 14.80 24.19 o
0 0 2 3200.48 3087.16 38.26 o
1 0 2 2481.71 2242.08 59.14 o
-2 1 2 1081.04 1300.79 150.59 o
-1 1 2 638.04 619.22 17.02 o
0 1 2 1958.25 1754.36 40.52 o
1 1 2 638.33 638.88 14.80 o
2 1 2 1080.08 1084.41 31.42 o
-3 2 2 6.09 10.15 2.91 o
-2 2 2 8.76 8.62 1.87 o
-1 2 2 533.17 524.90 13.44 o
1 2 2 533.09 522.11 19.81 o
2 2 2 8.75 11.68 2.02 o
3 2 2 6.14 2.57 2.66 o
-4 3 2 158.40 153.61 12.70 o
-3 3 2 291.00 314.26 11.44 o
-2 3 2 493.67 510.53 15.60 o
-1 3 2 578.58 581.28 21.83 o
1 3 2 579.45 590.93 18.69 o
2 3 2 493.78 532.31 22.22 o
3 3 2 290.92 291.71 14.56 o
4 3 2 158.46 138.99 11.88 o
-5 4 2 15.57 18.75 9.78 o
-4 4 2 73.13 62.36 8.07 o
-3 4 2 7.43 9.17 2.61 o
-2 4 2 161.07 151.91 9.00 o
2 4 2 161.28 165.24 9.22 o
3 4 2 7.41 3.59 2.30 o
4 4 2 72.95 77.08 8.42 o
5 4 2 15.56 12.07 6.33 o
-5 5 2 1.23 -0.39 7.59 o
-4 5 2 242.77 249.97 14.38 o
-3 5 2 66.14 68.23 9.35 o
3 5 2 66.07 69.17 8.54 o
4 5 2 242.70 268.44 14.73 o
5 5 2 1.22 2.51 6.96 o
-6 6 2 5.78 -9.29 12.20 o
-5 6 2 19.05 13.34 7.43 o
-4 6 2 61.74 72.05 54.14 o
-3 6 2 77.08 59.33 14.05 o
3 6 2 77.13 65.97 16.44 o
4 6 2 61.67 41.30 14.38 o
5 6 2 19.04 26.39 8.13 o
6 6 2 5.80 -1.90 18.04 o
-6 7 2 1.04 -16.42 20.20 o
-5 7 2 9.00 11.10 7.10 o
5 7 2 9.01 4.45 8.64 o
6 7 2 1.04 -9.27 9.27 o
-6 8 2 7.18 7.38 12.65 o
6 8 2 7.20 -13.84 21.95 o
1 0 3 8.02 7.15 1.44 o
-2 1 3 753.42 671.78 18.81 o
-1 1 3 523.37 428.25 11.91 o
0 1 3 3144.45 2980.27 35.83 o
1 1 3 523.91 446.06 10.91 o
2 1 3 753.17 718.66 16.87 o
-3 2 3 598.09 773.77 63.69 o
-2 2 3 516.35 500.87 17.33 o
-1 2 3 1400.00 1411.05 30.38 o
0 2 3 468.08 467.39 23.19 o
1 2 3 1400.05 1415.34 43.37 o
2 2 3 516.74 546.39 16.00 o
3 2 3 598.04 604.29 24.23 o
-4 3 3 6.27 9.38 6.18 o
-3 3 3 444.09 462.05 19.36 o
-2 3 3 13.55 9.62 3.13 o
-1 3 3 635.16 642.21 21.89 o
1 3 3 634.86 674.48 25.79 o
2 3 3 13.56 9.99 2.39 o
3 3 3 444.47 465.32 20.98 o
4 3 3 6.30 3.15 4.02 o
-5 4 3 118.88 99.38 26.69 o
-4 4 3 413.00 436.11 22.46 o
-3 4 3 3.19 2.97 3.29 o
-2 4 3 15.08 12.73 3.94 o
2 4 3 15.01 15.54 3.04 o
3 4 3 3.23 3.48 3.19 o
4 4 3 413.15 447.10 30.67 o
5 4 3 119.19 108.53 14.48 o
-5 5 3 14.11 -1.81 6.77 o
-4 5 3 47.45 45.69 6.98 o
-3 5 3 65.06 62.70 9.11 o
3 5 3 65.04 64.28 8.13 o
4 5 3 47.46 49.06 7.67 o
5 5 3 14.19 12.83 8.40 o
-6 6 3 41.22 44.99 14.75 o
-5 6 3 30.36 16.46 9.54 o
-4 6 3 130.11 101.99 14.41 o
-3 6 3 203.02 247.36 60.50 o
3 6 3 202.94 193.33 53.09 o
4 6 3 130.21 147.31 15.38 o
5 6 3 30.37 34.41 12.41 o
6 6 3 41.32 42.30 15.09 o
-6 7 3 19.96 5.42 13.99 o
-5 7 3 5.46 10.06 8.12 o
5 7 3 5.43 18.95 8.76 o
6 7 3 19.93 18.60 11.50 o
-6 8 3 21.45 42.53 17.62 o
6 8 3 21.46 20.83 33.76 o
0 0 4 89.63 79.00 4.11 o
1 0 4 6.85 7.18 1.62 o
-2 1 4 287.20 262.49 14.20 o
-1 1 4 19.91 17.85 2.92 o
0 1 4 85.32 91.09 4.05 o
1 1 4 19.98 19.26 3.28 o
2 1 4 286.59 272.53 11.46 o
-3 2 4 7.55 4.56 3.07 o
-2 2 4 6.34 5.96 2.18 o
-1 2 4 115.59 106.39 6.58 o
0 2 4 0.28 -0.10 1.92 o
1 2 4 115.63 113.20 6.39 o
2 2 4 6.31 4.97 2.46 o
3 2 4 7.59 8.86 3.22 o
-4 3 4 120.74 136.43 12.27 o
-3 3 4 399.48 407.02 19.78 o
-2 3 4 101.82 94.79 8.04 o
-1 3 4 571.25 599.98 19.46 o
1 3 4 571.04 641.64 28.60 o
2 3 4 102.00 95.17 6.93 o
3 3 4 399.47 443.02 18.72 o
4 3 4 120.97 120.26 14.68 o
-5 4 4 113.34 131.16 32.62 o
-4 4 4 14.44 11.71 3.97 o
-3 4 4 63.50 53.72 7.16 o
-2 4 4 111.33 95.19 10.49 o
2 4 4 111.07 118.66 9.48 o
3 4 4 63.49 58.18 9.30 o
4 4 4 14.49 18.26 5.63 o
5 4 4 113.31 115.05 22.66 o
-5 5 4 12.19 11.12 8.76 o
-4 5 4 169.12 147.81 13.26 o
-3 5 4 82.19 67.30 9.83 o
3 5 4 82.04 89.29 10.70 o
4 5 4 169.18 158.28 23.38 o
5 5 4 12.17 5.78 5.73 o
-6 6 4 36.00 43.87 18.30 o
-5 6 4 1.91 6.79 7.39 o
-4 6 4 15.03 13.03 6.08 o
4 6 4 15.01 9.97 6.97 o
5 6 4 1.89 -2.92 6.95 o
6 6 4 36.06 35.20 12.13 o
-6 7 4 8.24 26.10 16.35 o
-5 7 4 11.44 5.43 8.38 o
5 7 4 11.44 0.97 13.62 o
6 7 4 8.21 -5.89 17.40 o
6 8 4 9.40 -41.15 48.19 o
1 0 5 24.35 23.43 2.74 o
-2 1 5 305.80 275.18 20.22 o
-1 1 5 173.71 180.97 8.93 o
0 1 5 6.89 3.82 1.75 o
1 1 5 174.02 165.68 7.58 o
2 1 5 305.54 288.86 13.05 o
-3 2 5 49.76 52.04 8.77 o
-2 2 5 95.69 86.92 8.74 o
-1 2 5 73.67 68.77 6.83 o
0 2 5 3.34 5.79 2.59 o
1 2 5 73.58 59.51 5.56 o
2 2 5 95.61 71.71 7.54 o
3 2 5 49.61 38.39 6.71 o
-4 3 5 125.12 127.85 12.27 o
-3 3 5 102.93 102.34 9.66 o
-2 3 5 14.44 13.07 4.74 o
-1 3 5 88.90 80.94 9.88 o
1 3 5 88.69 86.47 9.84 o
2 3 5 14.35 11.78 4.37 o
3 3 5 102.86 91.53 8.55 o
4 3 5 124.88 111.72 13.11 o
-4 4 5 49.30 38.56 7.63 o
-3 4 5 45.88 47.81 7.71 o
-2 4 5 37.75 29.80 8.15 o
2 4 5 37.87 39.39 6.19 o
3 4 5 45.74 49.62 7.30 o
4 4 5 49.26 48.36 8.73 o
-5 5 5 4.03 -3.18 9.15 o
-4 5 5 33.25 21.95 7.89 o
-3 5 5 13.27 12.26 6.40 o
3 5 5 13.29 19.83 6.58 o
4 5 5 33.26 28.99 8.07 o
5 5 5 4.04 17.44 8.10 o
-5 6 5 19.67 19.89 12.02 o
-4 6 5 25.64 30.36 10.59 o
4 6 5 25.75 20.91 9.54 o
5 6 5 19.69 19.78 7.31 o
-6 7 5 10.83 10.26 12.78 o
-5 7 5 2.04 -11.12 11.12 o
5 7 5 2.05 11.20 14.55 o
6 7 5 10.82 14.03 27.32 o
0 0 6 71.40 66.59 7.58 o
1 0 6 127.68 125.39 7.44 o
-2 1 6 44.37 50.16 9.37 o
-1 1 6 106.26 106.27 6.48 o
0 1 6 41.68 42.78 4.51 o
1 1 6 106.23 100.26 6.90 o
2 1 6 44.30 36.61 6.52 o
-3 2 6 36.19 43.55 11.60 o
-2 2 6 126.95 124.88 10.51 o
-1 2 6 33.05 26.92 7.91 o
0 2 6 40.03 40.80 4.92 o
1 2 6 33.15 35.14 5.28 o
2 2 6 127.31 115.79 10.09 o
3 2 6 36.16 15.16 9.69 o
-4 3 6 39.00 19.26 16.07 o
-3 3 6 49.99 54.24 8.10 o
-2 3 6 21.93 15.42 4.73 o
-1 3 6 52.01 44.62 9.26 o
1 3 6 52.05 49.85 9.49 o
2 3 6 21.92 19.03 4.93 o
3 3 6 49.98 63.38 8.37 o
4 3 6 38.99 34.91 10.56 o
-4 4 6 10.17 4.84 5.70 o
-3 4 6 51.43 55.63 8.98 o
-2 4 6 159.54 168.38 15.25 o
2 4 6 159.51 183.10 18.03 o
3 4 6 51.50 51.01 8.63 o
4 4 6 10.14 11.48 8.87 o
-5 5 6 1.19 1.60 9.21 o
-4 5 6 13.03 13.96 7.28 o
-3 5 6 17.28 25.66 8.70 o
3 5 6 17.25 19.20 6.44 o
4 5 6 13.08 24.22 8.25 o
5 5 6 1.21 4.72 6.66 o
-5 6 6 3.10 8.23 10.39 o
-4 6 6 11.37 22.54 11.53 o
4 6 6 11.38 16.45 13.36 o
5 6 6 3.10 6.82 8.55 o
-5 7 6 8.18 -38.19 38.19 o
5 7 6 8.18 89.82 50.38 o
1 0 7 69.36 75.36 6.81 o
-2 1 7 65.62 63.51 10.70 o
-1 1 7 65.37 71.21 8.01 o
0 1 7 19.35 22.55 4.03 o
1 1 7 65.30 55.15 7.97 o
2 1 7 65.54 78.37 12.01 o
-3 2 7 87.90 114.36 24.51 o
-2 2 7 97.21 107.02 11.31 o
-1 2 7 3.56 -3.12 5.65 o
0 2 7 8.04 5.41 4.25 o
1 2 7 3.61 7.69 5.42 o
2 2 7 97.09 112.25 11.62 o
3 2 7 87.82 131.37 15.71 o
-3 3 7 6.28 10.50 4.80 o
-2 3 7 100.04 94.59 11.35 o
-1 3 7 25.63 28.88 8.62 o
1 3 7 25.58 39.26 9.86 o
2 3 7 99.95 125.57 11.97 o
3 3 7 6.30 5.22 4.77 o
-4 4 7 1.95 -4.59 11.82 o
-3 4 7 21.96 19.95 11.51 o
-2 4 7 4.89 2.88 9.43 o
2 4 7 4.91 8.66 9.63 o
3 4 7 21.95 30.04 7.80 o
4 4 7 1.96 -0.36 17.55 o
-5 5 7 8.99 -5.06 28.82 o
-4 5 7 18.14 25.08 10.58 o
-3 5 7 1.75 15.22 7.08 o
3 5 7 1.76 -11.51 17.03 o
4 5 7 18.08 26.28 9.90 o
-5 6 7 3.12 11.58 9.64 o
-4 6 7 2.33 -1.75 21.01 o
4 6 7 2.33 4.14 14.70 o
5 6 7 3.12 43.64 35.69 o
0 0 8 0.48 3.24 6.31 o
1 0 8 1.60 -4.57 4.57 o
-2 1 8 65.17 82.77 14.32 o
-1 1 8 6.29 1.58 7.06 o
0 1 8 30.21 25.29 5.22 o
1 1 8 6.31 2.87 6.82 o
2 1 8 65.13 83.69 14.25 o
-3 2 8 9.15 35.79 21.19 o
-2 2 8 34.96 31.10 9.51 o
-1 2 8 53.95 74.71 13.43 o
0 2 8 0.51 -3.80 8.76 o
1 2 8 53.99 85.76 13.61 o
2 2 8 34.95 36.32 9.44 o
3 2 8 9.15 6.81 13.12 o
-3 3 8 1.48 9.18 7.02 o
-2 3 8 21.58 22.65 9.03 o
-1 3 8 25.38 22.50 29.81 o
1 3 8 25.40 37.11 11.18 o
2 3 8 21.63 18.03 7.58 o
3 3 8 1.51 8.74 5.77 o
-4 4 8 0.69 11.63 13.27 o
-3 4 8 1.20 10.78 10.22 o
-2 4 8 15.92 36.98 20.53 o
2 4 8 15.90 21.54 30.33 o
3 4 8 1.21 -1.33 6.64 o
4 4 8 0.70 3.47 9.28 o
-4 5 8 2.28 4.16 9.45 o
-3 5 8 1.65 -8.20 15.42 o
3 5 8 1.65 9.98 15.67 o
4 5 8 2.28 -11.84 14.83 o
1 0 9 1.87 -4.96 5.31 o
-2 1 9 4.24 4.49 12.08 o
-1 1 9 8.37 3.19 7.24 o
0 1 9 3.92 7.51 7.04 o
1 1 9 8.39 18.80 8.91 o
2 1 9 4.23 3.29 8.11 o
-2 2 9 6.99 -12.26 14.37 o
-1 2 9 43.10 53.42 18.11 o
1 2 9 43.06 77.84 14.17 o
2 2 9 7.02 -16.48 36.84 o
-3 3 9 2.72 6.99 9.99 o
-2 3 9 3.59 -1.63 8.55 o
2 3 9 3.59 13.34 8.86 o
3 3 9 2.71 -2.05 10.68 o
-3 4 9 0.13 7.86 12.44 o
3 4 9 0.13 6.62 11.27 o
0 0 10 19.33 28.99 11.83 o
1 0 10 5.23 -2.68 11.41 o
-1 1 10 1.45 15.80 9.36 o
0 1 10 6.15 29.36 10.77 o
1 1 10 1.45 5.63 11.55 o
-2 2 10 4.27 24.54 14.19 o
-1 2 10 3.87 -20.87 20.87 o
1 2 10 3.86 5.52 11.49 o
2 2 10 4.26 -4.82 14.89 o
-2 3 10 24.27 38.34 15.93 o
2 3 10 24.25 34.68 17.24 o