#------------------------------------------------------------------------------
#$Date: 2020-11-24 07:11:03 +0200 (Tue, 24 Nov 2020) $
#$Revision: 259226 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/87/2108705.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_2108705
_cell_angle_alpha                90.000
_cell_angle_beta                 95.392
_cell_angle_gamma                90.000
_cell_length_a                   8.0532
_cell_length_b                   18.4700
_cell_length_c                   9.0436
_exptl_crystal_F_000             656.00
_reflns_d_resolution_high        0.7979
_cod_data_source_file            dk5103C5H3N7at0.20GPasup3.hkl
_cod_data_source_block           C5H3N7at0.20GPa
_shelx_title                     ' 1a in P21/c No14'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            86.39
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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
0 4 0 2368.64 2223.06 66.46 o
1 4 0 55.90 56.72 4.75 o
1 5 0 23.10 24.83 3.54 o
0 6 0 126.04 141.01 8.26 o
1 6 0 1427.79 1406.54 21.46 o
1 7 0 1924.97 1961.61 23.62 o
0 8 0 2263.43 2533.88 42.89 o
1 8 0 6.99 4.76 1.68 o
2 8 0 526.00 428.11 35.65 o
1 9 0 9.23 9.07 2.17 o
2 9 0 801.75 814.43 33.34 o
0 10 0 265.15 276.94 12.08 o
1 10 0 18.54 20.59 2.74 o
2 10 0 369.93 355.30 22.80 o
1 11 0 114.34 92.78 6.50 o
2 11 0 5.71 4.31 4.60 o
0 12 0 47.50 39.53 7.20 o
1 12 0 191.91 145.62 9.03 o
2 12 0 36.12 26.60 7.41 o
1 13 0 0.00 0.47 3.05 o
2 13 0 177.35 147.39 19.86 o
0 14 0 712.12 570.95 27.00 o
1 14 0 42.38 47.25 5.38 o
2 14 0 181.78 138.79 37.73 o
1 15 0 0.40 2.32 3.63 o
2 15 0 11.30 34.78 18.28 o
0 16 0 98.82 81.33 10.97 o
1 16 0 76.24 63.73 12.09 o
2 16 0 4.48 8.29 21.42 o
1 17 0 134.83 92.03 13.80 o
2 17 0 32.17 -8.87 13.84 o
0 18 0 82.85 147.19 20.39 o
1 18 0 5.48 -0.22 7.30 o
2 18 0 213.15 210.02 50.98 o
1 19 0 81.58 96.48 43.05 o
2 19 0 15.88 12.21 28.77 o
0 20 0 0.01 -34.42 34.42 o
1 20 0 20.29 18.29 26.98 o
1 21 0 5.34 -5.00 19.87 o
0 22 0 10.06 64.86 45.49 o
1 22 0 0.87 18.49 29.65 o
2 1 1 7463.34 7189.95 101.21 o
2 2 1 212.58 206.51 12.52 o
0 3 1 5185.67 4528.03 130.30 o
1 3 1 1877.03 1660.77 23.87 o
2 3 1 7.68 7.97 2.61 o
0 4 1 891.27 863.04 20.44 o
1 4 1 56.85 40.50 3.32 o
2 4 1 252.43 223.35 11.45 o
0 5 1 3.30 1.78 1.23 o
1 5 1 494.51 480.14 12.59 o
2 5 1 145.25 154.17 7.82 o
0 6 1 411.53 443.28 11.67 o
1 6 1 229.05 207.79 7.75 o
2 6 1 2.96 3.83 2.29 o
-1 7 1 6.63 10.45 5.74 o
0 7 1 122.93 121.69 5.55 o
1 7 1 1037.14 1236.39 20.79 o
2 7 1 0.73 -2.11 2.11 o
-1 8 1 947.63 882.50 36.24 o
0 8 1 51.13 49.76 3.70 o
1 8 1 561.13 690.17 14.81 o
2 8 1 83.21 105.02 6.10 o
-1 9 1 0.40 1.06 4.08 o
0 9 1 827.84 919.54 17.22 o
1 9 1 6.89 2.81 2.79 o
2 9 1 1251.25 1359.21 23.60 o
-1 10 1 126.00 128.15 15.88 o
0 10 1 1.91 0.75 2.03 o
1 10 1 193.63 169.33 7.71 o
2 10 1 352.64 455.90 15.24 o
-1 11 1 21.64 27.99 8.20 o
0 11 1 1.60 6.39 3.15 o
1 11 1 878.63 984.44 19.60 o
2 11 1 38.17 34.15 5.23 o
-1 12 1 41.48 37.89 8.18 o
0 12 1 72.67 56.01 5.73 o
1 12 1 19.19 18.23 2.56 o
2 12 1 150.13 146.64 11.96 o
-1 13 1 32.19 20.75 8.95 o
0 13 1 44.26 50.38 5.63 o
1 13 1 7.42 7.86 3.38 o
2 13 1 28.44 22.99 5.67 o
-1 14 1 112.36 77.10 14.11 o
0 14 1 192.78 236.82 13.68 o
1 14 1 101.50 92.92 10.93 o
2 14 1 110.48 133.42 11.97 o
-1 15 1 1.98 -5.67 7.49 o
0 15 1 24.62 23.88 4.87 o
1 15 1 408.12 408.12 23.26 o
2 15 1 48.90 34.57 9.61 o
-1 16 1 383.21 289.13 28.91 o
0 16 1 1.28 -0.34 4.41 o
1 16 1 1.18 4.53 5.66 o
2 16 1 145.18 155.12 15.64 o
-1 17 1 22.13 17.41 8.76 o
0 17 1 558.26 510.41 27.65 o
1 17 1 0.52 12.34 8.45 o
2 17 1 319.45 313.08 22.59 o
-1 18 1 1.40 1.57 20.33 o
0 18 1 3.17 7.03 7.39 o
1 18 1 7.33 8.29 6.58 o
2 18 1 67.35 51.93 20.04 o
-1 19 1 2.22 -1.95 15.34 o
0 19 1 59.69 45.84 8.81 o
1 19 1 2.73 -8.08 8.08 o
2 19 1 1.01 4.95 16.87 o
-1 20 1 0.28 2.12 25.08 o
0 20 1 0.23 2.60 8.13 o
1 20 1 26.39 29.06 8.68 o
2 20 1 0.29 8.52 21.04 o
0 21 1 0.97 47.68 19.63 o
1 21 1 2.55 -0.41 8.28 o
2 21 1 3.43 -1.04 19.21 o
0 22 1 5.64 31.21 44.36 o
1 22 1 1.00 62.89 46.94 o
2 22 1 8.54 39.72 28.55 o
1 0 2 70.93 68.89 14.39 o
2 0 2 2208.49 2557.73 86.11 o
3 0 2 72.45 71.57 6.54 o
1 1 2 5824.29 5482.49 66.41 o
2 1 2 96.39 96.27 5.82 o
3 1 2 241.84 207.65 9.64 o
1 2 2 302.34 301.33 12.19 o
2 2 2 94.91 89.02 5.19 o
3 2 2 5.02 8.99 3.30 o
1 3 2 220.60 210.87 10.02 o
2 3 2 626.78 572.89 16.00 o
3 3 2 2044.46 2496.59 32.26 o
1 4 2 8.64 8.11 1.88 o
2 4 2 45.83 38.26 3.71 o
3 4 2 200.15 197.62 9.97 o
1 5 2 4.75 4.37 2.03 o
2 5 2 1442.35 1611.64 27.47 o
3 5 2 332.88 348.62 12.57 o
0 6 2 119.78 133.55 11.73 o
1 6 2 237.53 219.74 9.89 o
2 6 2 351.84 382.53 13.64 o
3 6 2 1.52 1.70 2.30 o
0 7 2 297.75 325.16 17.05 o
1 7 2 7.56 7.26 1.69 o
2 7 2 197.21 181.48 10.02 o
3 7 2 704.71 989.97 26.32 o
0 8 2 1305.77 1259.74 34.59 o
1 8 2 17.60 19.20 2.96 o
2 8 2 53.47 41.11 4.97 o
3 8 2 480.00 471.80 17.94 o
0 9 2 703.92 758.42 27.06 o
1 9 2 0.28 1.48 2.55 o
2 9 2 67.82 70.76 7.40 o
3 9 2 5.22 4.12 3.05 o
0 10 2 38.91 33.88 5.97 o
1 10 2 622.80 767.49 20.11 o
2 10 2 178.03 228.27 12.73 o
3 10 2 42.87 33.72 5.51 o
0 11 2 7.32 5.05 3.73 o
1 11 2 1.99 -2.40 4.07 o
2 11 2 15.00 8.72 4.04 o
3 11 2 1266.11 1594.49 85.91 o
0 12 2 9.98 6.17 3.60 o
1 12 2 204.39 208.50 12.83 o
2 12 2 8.99 7.43 4.07 o
3 12 2 61.27 54.67 7.71 o
0 13 2 14.27 9.53 4.25 o
1 13 2 4.30 0.80 3.72 o
2 13 2 6.82 1.35 5.23 o
3 13 2 1.04 -3.11 4.89 o
0 14 2 226.07 222.83 20.86 o
1 14 2 0.40 -0.87 5.48 o
2 14 2 808.49 841.62 31.44 o
3 14 2 50.26 54.59 9.80 o
0 15 2 62.97 62.51 10.42 o
1 15 2 987.11 1004.46 45.82 o
2 15 2 5.59 -2.25 5.55 o
3 15 2 54.96 64.67 12.61 o
0 16 2 8.56 4.36 6.49 o
1 16 2 104.80 160.48 15.80 o
2 16 2 0.06 -1.13 6.90 o
3 16 2 137.56 114.96 16.25 o
0 17 2 15.78 2.72 7.50 o
1 17 2 92.35 94.91 12.25 o
2 17 2 9.68 19.46 9.94 o
3 17 2 8.36 8.72 8.72 o
0 18 2 190.55 175.43 24.60 o
1 18 2 10.24 7.73 5.77 o
2 18 2 22.06 11.80 9.03 o
3 18 2 0.02 -8.70 15.19 o
0 19 2 4.46 9.44 7.76 o
1 19 2 3.26 8.15 15.84 o
2 19 2 0.24 -7.84 7.84 o
3 19 2 9.75 11.23 24.63 o
0 20 2 0.56 23.66 30.61 o
1 20 2 5.29 4.05 10.63 o
2 20 2 0.08 0.54 9.66 o
1 21 2 9.04 18.62 8.06 o
2 21 2 0.97 0.90 10.70 o
1 22 2 0.97 10.68 11.98 o
2 1 3 193.48 194.18 8.77 o
3 1 3 220.49 204.67 9.22 o
4 1 3 174.95 200.03 17.52 o
2 2 3 0.01 7.29 5.49 o
3 2 3 1729.28 1847.17 30.91 o
4 2 3 0.03 -3.53 3.53 o
1 3 3 2128.18 2044.67 85.59 o
2 3 3 567.71 614.42 17.33 o
3 3 3 925.81 1099.65 24.11 o
4 3 3 85.36 118.96 10.28 o
1 4 3 92.28 90.22 10.07 o
2 4 3 247.57 211.79 9.85 o
3 4 3 27.65 24.52 3.34 o
4 4 3 106.12 116.61 12.52 o
1 5 3 54.53 41.07 8.91 o
2 5 3 845.51 954.22 19.70 o
3 5 3 203.78 177.93 11.81 o
4 5 3 126.97 123.84 13.41 o
1 6 3 1320.88 1282.80 58.48 o
2 6 3 73.10 78.13 6.66 o
3 6 3 342.58 343.94 17.20 o
4 6 3 106.63 91.79 9.46 o
1 7 3 2037.89 2182.44 75.99 o
2 7 3 57.89 60.74 6.15 o
3 7 3 83.02 65.57 8.32 o
4 7 3 0.00 -2.29 4.33 o
1 8 3 0.74 -0.77 3.40 o
2 8 3 1618.88 1629.99 33.09 o
3 8 3 0.88 4.17 4.22 o
4 8 3 241.14 230.95 16.59 o
1 9 3 0.99 1.81 3.21 o
2 9 3 83.17 114.49 9.48 o
3 9 3 4.83 7.81 4.42 o
4 9 3 6.01 10.34 5.70 o
1 10 3 222.31 217.83 13.02 o
2 10 3 279.17 255.01 13.94 o
3 10 3 135.43 135.55 12.89 o
4 10 3 24.01 24.42 5.73 o
1 11 3 22.82 24.86 5.20 o
2 11 3 10.26 3.37 4.08 o
3 11 3 103.67 88.67 10.54 o
4 11 3 47.55 42.92 8.53 o
1 12 3 16.81 7.08 5.37 o
2 12 3 0.47 -2.09 5.50 o
3 12 3 24.69 34.95 6.91 o
4 12 3 391.73 504.42 32.41 o
1 13 3 0.23 2.69 4.65 o
2 13 3 24.90 15.09 5.43 o
3 13 3 31.03 33.07 7.90 o
4 13 3 306.34 272.35 24.29 o
1 14 3 247.79 238.11 18.62 o
2 14 3 13.42 22.30 5.77 o
3 14 3 1.99 -3.94 7.24 o
4 14 3 13.98 0.70 7.21 o
1 15 3 204.94 213.94 19.85 o
2 15 3 0.05 -6.09 6.09 o
3 15 3 33.98 42.93 9.43 o
4 15 3 5.26 -15.03 16.27 o
1 16 3 11.10 9.28 6.56 o
2 16 3 13.52 8.04 7.06 o
3 16 3 109.59 121.39 14.77 o
1 17 3 12.95 20.31 8.45 o
2 17 3 0.02 -1.40 9.61 o
3 17 3 0.01 -18.61 18.61 o
1 18 3 0.83 14.23 8.57 o
2 18 3 51.25 44.84 10.25 o
3 18 3 0.29 3.36 10.65 o
1 19 3 0.40 7.93 13.50 o
2 19 3 15.59 16.36 8.75 o
3 19 3 0.01 7.26 9.43 o
2 20 3 0.03 4.79 11.78 o
3 20 3 17.06 48.43 14.61 o
2 21 3 0.01 -0.64 14.07 o
2 0 4 1490.68 1542.96 40.62 o
3 0 4 6.53 1.26 11.49 o
4 0 4 11.75 2.80 6.03 o
5 0 4 26.95 19.50 23.68 o
2 1 4 209.36 194.21 9.64 o
3 1 4 224.80 219.36 14.66 o
4 1 4 1.17 7.23 5.22 o
5 1 4 2.87 4.23 7.23 o
2 2 4 32.11 34.98 6.27 o
3 2 4 1321.73 1391.86 30.58 o
4 2 4 1.35 -4.59 5.04 o
5 2 4 204.20 281.00 32.73 o
2 3 4 277.88 338.16 17.72 o
3 3 4 78.54 122.14 8.65 o
4 3 4 30.80 50.69 11.39 o
5 3 4 153.91 112.96 27.17 o
2 4 4 5.80 2.70 3.24 o
3 4 4 18.43 21.20 5.21 o
4 4 4 643.23 798.43 38.39 o
5 4 4 41.03 29.10 13.45 o
2 5 4 1430.27 1726.75 35.51 o
3 5 4 27.42 25.91 4.44 o
4 5 4 606.43 738.49 35.15 o
5 5 4 46.33 47.55 17.73 o
2 6 4 72.23 67.48 8.85 o
3 6 4 23.65 11.46 4.85 o
4 6 4 26.04 27.11 5.15 o
5 6 4 344.16 366.33 33.53 o
2 7 4 34.96 28.29 6.38 o
3 7 4 256.96 320.85 23.61 o
4 7 4 0.56 -5.31 5.31 o
5 7 4 8.05 -7.98 9.50 o
2 8 4 38.25 36.90 6.59 o
3 8 4 75.59 72.09 8.45 o
4 8 4 18.40 23.64 6.87 o
5 8 4 0.73 2.00 7.58 o
2 9 4 395.10 503.82 24.70 o
3 9 4 1.37 8.98 4.88 o
4 9 4 1.79 2.81 6.34 o
5 9 4 0.04 4.64 8.05 o
2 10 4 109.66 98.55 11.12 o
3 10 4 26.24 28.10 7.12 o
4 10 4 162.66 197.12 17.34 o
5 10 4 6.22 -0.08 8.33 o
2 11 4 0.85 8.48 6.44 o
3 11 4 37.13 45.02 8.96 o
4 11 4 0.38 5.03 6.46 o
5 11 4 8.68 -19.78 21.61 o
2 12 4 0.53 0.29 5.36 o
3 12 4 1015.54 1295.35 51.30 o
4 12 4 130.59 142.75 17.53 o
2 13 4 357.21 473.66 38.25 o
3 13 4 2.31 4.22 9.41 o
4 13 4 3.67 7.74 6.23 o
2 14 4 0.34 -1.46 6.40 o
3 14 4 0.05 -7.41 7.41 o
4 14 4 19.31 4.19 7.28 o
2 15 4 14.15 28.13 10.54 o
3 15 4 71.05 56.48 12.83 o
4 15 4 10.41 -5.19 7.77 o
2 16 4 9.02 11.06 7.49 o
3 16 4 11.30 19.24 18.06 o
4 16 4 0.01 9.69 7.05 o
2 17 4 6.83 57.96 15.25 o
3 17 4 1.59 18.93 9.35 o
4 17 4 0.28 32.58 14.07 o
2 18 4 1.15 1.28 10.29 o
3 18 4 0.01 23.16 16.31 o
4 18 4 32.92 43.53 14.70 o
2 19 4 0.10 -4.51 34.43 o
3 19 4 0.47 10.16 12.01 o
3 1 5 9.59 8.24 8.36 o
4 1 5 0.31 -7.39 7.39 o
5 1 5 26.56 6.17 6.03 o
6 1 5 40.70 -2.26 23.53 o
3 2 5 76.52 36.40 10.19 o
4 2 5 3.44 -1.67 5.13 o
5 2 5 80.24 69.12 29.56 o
6 2 5 4.96 -12.24 23.44 o
3 3 5 22.12 18.17 6.68 o
4 3 5 231.44 240.22 30.25 o
5 3 5 953.70 1170.44 72.47 o
3 4 5 90.38 88.34 11.88 o
4 4 5 450.72 503.49 47.42 o
5 4 5 69.13 65.35 18.10 o
3 5 5 176.59 179.18 17.37 o
4 5 5 3.19 15.43 8.37 o
5 5 5 112.03 183.25 31.10 o
3 6 5 0.33 6.76 8.06 o
4 6 5 89.57 45.90 14.62 o
5 6 5 0.47 26.40 21.04 o
3 7 5 237.90 340.23 23.47 o
4 7 5 14.84 15.00 6.50 o
5 7 5 164.65 216.71 88.81 o
3 8 5 34.35 31.25 6.50 o
4 8 5 0.39 0.10 7.29 o
5 8 5 2.62 47.64 32.52 o
3 9 5 3.00 1.12 6.99 o
4 9 5 373.62 538.10 49.44 o
5 9 5 5.16 23.49 9.74 o
3 10 5 230.45 277.52 20.77 o
5 10 5 3.18 7.79 9.18 o
3 11 5 126.39 175.32 18.28 o
4 11 5 0.20 5.42 6.60 o
5 11 5 20.74 42.60 12.77 o
3 12 5 139.96 173.90 17.91 o
4 12 5 7.35 5.36 8.22 o
5 12 5 4.99 10.39 8.04 o
3 13 5 2.06 0.18 7.07 o
4 13 5 68.87 32.01 9.42 o
5 13 5 0.34 -0.75 7.97 o
3 14 5 22.91 15.56 6.87 o
4 14 5 4.69 -3.97 9.13 o
5 14 5 0.00 -2.61 11.31 o
3 15 5 100.12 72.47 15.96 o
4 15 5 3.88 0.19 7.14 o
3 16 5 0.15 4.82 11.19 o
4 16 5 2.89 -1.00 9.14 o
3 17 5 0.48 -10.57 13.03 o
4 17 5 3.86 7.80 9.20 o
4 18 5 2.57 40.98 39.31 o
4 0 6 13.86 8.52 15.12 o
5 0 6 1.21 6.39 10.61 o
4 1 6 44.96 23.81 8.69 o
5 1 6 126.32 246.22 36.31 o
4 2 6 21.54 16.31 10.38 o
5 2 6 149.22 221.24 31.34 o
6 2 6 5.21 -11.50 11.50 o
4 3 6 344.69 377.84 41.87 o
5 3 6 105.09 121.56 28.21 o
6 3 6 0.02 2.76 20.03 o
4 4 6 247.32 770.77 219.36 o
5 4 6 0.89 17.57 17.44 o
6 4 6 13.85 180.09 260.11 o
4 5 6 421.74 632.27 124.65 o
5 5 6 22.97 22.11 17.81 o
6 5 6 7.55 -4.18 13.44 o
4 6 6 49.12 84.83 22.89 o
5 6 6 63.90 67.35 23.24 o
6 6 6 6.18 13.32 19.55 o
4 7 6 6.59 -11.10 15.60 o
5 7 6 22.40 -4.95 16.57 o
6 7 6 1.48 -9.32 17.75 o
4 8 6 25.91 14.04 11.32 o
5 8 6 5.78 28.12 17.68 o
6 8 6 0.00 -0.60 18.94 o
4 9 6 4.49 5.18 15.39 o
5 9 6 0.06 5.62 14.35 o
6 9 6 27.57 24.44 19.90 o
4 10 6 12.63 8.61 7.19 o
5 10 6 0.60 -2.91 19.42 o
6 10 6 0.01 28.25 22.78 o
4 11 6 0.00 4.66 11.50 o
5 11 6 11.07 7.27 10.49 o
6 11 6 1.37 17.00 19.12 o
4 12 6 4.69 2.03 9.16 o
5 12 6 8.72 10.46 18.14 o
4 13 6 7.78 9.63 12.12 o
5 13 6 3.10 16.58 15.53 o
4 14 6 3.82 31.89 33.74 o
5 14 6 6.71 31.32 11.33 o
5 15 6 2.60 1.26 14.37 o
5 2 7 2.66 15.68 19.14 o
5 3 7 2.60 -12.22 18.93 o
6 3 7 8.10 2.89 18.23 o
5 4 7 1.72 5.53 26.43 o
6 4 7 33.12 38.25 19.85 o
5 5 7 3.99 11.63 13.42 o
6 5 7 4.96 22.68 16.45 o
5 6 7 13.03 22.76 11.93 o
6 6 7 0.85 8.82 13.68 o
5 7 7 0.45 16.93 20.45 o
6 7 7 0.22 -14.99 14.99 o
5 8 7 2.12 23.98 23.30 o
6 8 7 2.52 -0.62 16.24 o
5 9 7 0.01 38.06 26.99 o
6 9 7 0.57 5.23 14.96 o
5 10 7 0.20 5.53 20.31 o