#------------------------------------------------------------------------------
#$Date: 2020-11-24 07:11:03 +0200 (Tue, 24 Nov 2020) $
#$Revision: 259226 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/87/2108706.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_2108706
_cell_angle_alpha                90.000
_cell_angle_beta                 95.076
_cell_angle_gamma                90.000
_cell_length_a                   7.9824
_cell_length_b                   18.3183
_cell_length_c                   8.9637
_exptl_crystal_F_000             656.00
_reflns_d_resolution_high        0.7888
_cod_data_source_file            dk5103C5H3N7at0.54GPasup4.hkl
_cod_data_source_block           C5H3N7at0.54GPa
_shelx_title                     ' 1bb in P21/c No14'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            128.60
_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
1 3 0 16538.63 18845.19 204.68 o
0 4 0 2235.24 2224.64 68.66 o
1 4 0 60.49 68.71 3.84 o
1 5 0 34.95 35.51 2.61 o
0 6 0 173.55 154.67 7.55 o
1 6 0 1617.46 1564.75 22.73 o
1 7 0 2248.17 2194.08 21.43 o
0 8 0 2239.11 2346.78 28.65 o
1 8 0 13.45 10.71 1.31 o
1 9 0 2.38 1.76 1.35 o
2 9 0 827.79 804.11 37.68 o
0 10 0 268.21 308.18 8.57 o
1 10 0 21.53 18.90 2.25 o
2 10 0 438.44 461.36 23.53 o
1 11 0 143.38 118.52 5.65 o
2 11 0 2.70 1.32 3.48 o
0 12 0 98.76 97.04 8.16 o
1 12 0 210.32 148.60 8.19 o
2 12 0 26.01 21.51 4.04 o
1 13 0 0.75 -0.81 1.96 o
2 13 0 290.66 216.66 14.10 o
0 14 0 977.21 822.79 27.35 o
1 14 0 34.21 27.40 5.54 o
2 14 0 211.27 200.30 23.82 o
1 15 0 1.03 2.28 2.80 o
2 15 0 22.51 9.92 12.06 o
0 16 0 127.16 99.75 12.84 o
1 16 0 141.04 149.70 11.70 o
1 17 0 173.06 129.09 18.17 o
0 18 0 154.48 209.76 17.94 o
1 18 0 9.71 4.66 4.71 o
1 19 0 102.14 77.35 14.41 o
0 20 0 0.52 -1.01 14.88 o
1 20 0 23.73 7.79 5.10 o
1 21 0 6.96 10.47 10.00 o
0 22 0 12.55 -5.48 14.69 o
1 22 0 0.44 1.90 21.01 o
2 1 1 7626.54 6691.05 52.79 o
1 2 1 3896.04 3655.44 91.53 o
2 2 1 221.71 220.61 7.23 o
0 3 1 4819.15 3879.40 79.69 o
1 3 1 1959.97 1703.54 23.13 o
2 3 1 16.41 14.37 1.80 o
0 4 1 921.59 767.48 13.77 o
1 4 1 65.39 49.58 3.16 o
2 4 1 156.04 158.33 5.48 o
0 5 1 2.42 0.36 0.64 o
1 5 1 527.75 483.46 9.50 o
2 5 1 269.46 260.44 7.67 o
0 6 1 478.69 509.11 8.26 o
1 6 1 207.72 179.80 5.45 o
2 6 1 4.76 4.40 1.21 o
0 7 1 155.20 137.56 4.53 o
1 7 1 1180.89 1344.94 15.30 o
2 7 1 1.63 1.12 1.24 o
-1 8 1 824.41 712.67 51.05 o
0 8 1 30.20 25.40 1.91 o
1 8 1 644.43 747.26 10.62 o
2 8 1 121.72 144.22 5.63 o
-1 9 1 4.84 8.67 3.39 o
0 9 1 773.78 874.13 12.67 o
1 9 1 6.25 2.34 1.14 o
2 9 1 1479.25 1588.59 19.89 o
-1 10 1 102.87 108.09 6.09 o
0 10 1 2.32 2.65 1.46 o
1 10 1 255.59 209.87 6.27 o
2 10 1 420.45 498.57 12.72 o
3 10 1 250.42 229.53 16.46 o
-1 11 1 19.53 20.56 4.61 o
0 11 1 0.48 2.28 1.73 o
1 11 1 1109.40 1203.98 15.95 o
2 11 1 56.60 45.00 3.94 o
3 11 1 25.15 27.83 5.57 o
-1 12 1 47.83 46.17 7.02 o
0 12 1 87.56 61.89 4.89 o
1 12 1 7.78 8.77 2.64 o
2 12 1 230.32 193.38 8.51 o
3 12 1 0.50 1.16 2.80 o
-1 13 1 21.52 11.31 3.49 o
0 13 1 34.74 33.03 3.78 o
1 13 1 6.94 4.56 4.49 o
2 13 1 23.97 25.29 3.85 o
-1 14 1 147.97 118.91 14.58 o
0 14 1 134.97 200.75 9.15 o
1 14 1 110.11 137.27 22.44 o
2 14 1 141.42 134.76 9.55 o
-1 15 1 6.46 28.21 16.90 o
0 15 1 54.56 51.46 4.94 o
1 15 1 696.34 649.04 25.30 o
2 15 1 66.60 46.85 6.39 o
-1 16 1 503.18 388.66 26.40 o
0 16 1 2.18 4.53 2.86 o
1 16 1 0.15 7.78 4.86 o
2 16 1 168.97 173.23 12.39 o
-1 17 1 46.93 14.97 16.56 o
0 17 1 646.07 596.84 27.53 o
1 17 1 2.11 5.35 4.60 o
2 17 1 367.76 299.15 30.13 o
0 18 1 7.79 8.96 5.14 o
1 18 1 3.13 0.81 3.67 o
2 18 1 102.25 77.80 8.96 o
0 19 1 81.65 85.85 10.64 o
1 19 1 0.30 0.88 3.65 o
2 19 1 0.16 -2.70 6.32 o
0 20 1 0.68 -1.12 5.91 o
1 20 1 37.82 27.00 7.28 o
2 20 1 1.04 9.75 10.20 o
0 21 1 0.31 6.51 7.60 o
1 21 1 3.48 2.29 4.89 o
0 22 1 7.58 4.95 18.12 o
1 22 1 1.81 4.50 9.77 o
1 23 1 18.54 -13.55 14.23 o
1 0 2 91.62 85.55 5.88 o
2 0 2 2653.66 3111.72 44.98 o
3 0 2 95.80 84.56 4.96 o
1 1 2 6012.71 5377.14 40.93 o
2 1 2 85.60 107.72 4.21 o
3 1 2 171.88 175.38 5.75 o
1 2 2 363.81 316.69 8.88 o
2 2 2 98.68 97.38 3.75 o
3 2 2 3.07 1.45 1.56 o
1 3 2 282.39 282.44 8.13 o
2 3 2 615.25 594.02 10.52 o
3 3 2 2326.15 2922.42 39.07 o
1 4 2 2.03 3.12 1.07 o
2 4 2 89.38 75.88 3.87 o
3 4 2 274.64 320.00 8.25 o
1 5 2 6.73 6.99 1.51 o
2 5 2 1434.01 1572.28 23.14 o
3 5 2 386.93 398.62 8.93 o
1 6 2 286.35 258.54 7.41 o
2 6 2 407.18 415.92 9.15 o
3 6 2 7.90 8.59 1.83 o
0 7 2 297.78 292.62 19.63 o
1 7 2 4.50 4.17 1.54 o
2 7 2 232.82 199.98 6.71 o
3 7 2 827.47 987.26 18.65 o
0 8 2 1192.66 1242.87 43.30 o
1 8 2 28.00 27.81 2.30 o
2 8 2 37.86 24.44 2.57 o
3 8 2 515.82 532.88 14.29 o
0 9 2 659.09 772.08 17.58 o
1 9 2 0.14 -0.47 1.77 o
2 9 2 34.26 36.51 3.00 o
3 9 2 9.94 13.26 3.05 o
0 10 2 56.18 55.33 4.23 o
1 10 2 648.77 770.67 16.09 o
2 10 2 167.49 229.48 8.87 o
3 10 2 43.25 31.82 3.87 o
0 11 2 14.30 11.97 2.84 o
1 11 2 0.50 -0.21 2.29 o
2 11 2 25.96 24.44 2.71 o
3 11 2 1433.82 1540.12 31.70 o
0 12 2 0.40 2.81 2.08 o
1 12 2 261.90 277.28 10.09 o
2 12 2 11.26 1.57 2.33 o
3 12 2 81.70 78.06 5.93 o
0 13 2 30.28 23.25 3.87 o
1 13 2 9.56 8.16 3.20 o
2 13 2 7.22 1.33 2.42 o
3 13 2 3.96 3.28 3.98 o
0 14 2 242.41 218.68 15.14 o
1 14 2 3.30 -0.51 3.46 o
2 14 2 1044.57 1086.92 22.28 o
3 14 2 35.05 46.55 5.44 o
0 15 2 84.60 69.98 10.43 o
1 15 2 1184.43 1186.72 40.92 o
2 15 2 4.72 -1.38 4.21 o
3 15 2 55.12 50.56 7.38 o
0 16 2 19.87 8.01 5.51 o
1 16 2 106.83 151.81 12.42 o
2 16 2 3.63 -0.52 4.86 o
3 16 2 116.35 108.65 11.33 o
0 17 2 49.90 23.33 10.68 o
1 17 2 103.98 94.27 12.98 o
2 17 2 41.23 37.20 7.31 o
3 17 2 12.25 12.34 6.40 o
0 18 2 205.01 24.21 45.99 o
1 18 2 13.77 10.69 4.26 o
2 18 2 25.47 24.94 5.77 o
3 18 2 0.80 -1.82 8.07 o
1 19 2 2.48 2.83 5.08 o
2 19 2 0.28 -3.73 4.88 o
3 19 2 10.34 17.12 13.21 o
1 20 2 7.98 12.53 7.50 o
2 20 2 0.05 5.06 5.18 o
1 21 2 11.15 -8.77 8.82 o
2 21 2 0.21 4.82 6.01 o
1 22 2 1.77 -0.23 14.01 o
2 22 2 1.07 -1.12 7.91 o
2 1 3 200.39 168.11 5.72 o
3 1 3 228.21 247.74 6.81 o
4 1 3 286.45 285.27 11.12 o
1 2 3 5129.87 4399.44 159.73 o
2 2 3 3.49 5.08 1.83 o
3 2 3 1772.69 1814.86 26.86 o
4 2 3 0.18 2.48 2.01 o
1 3 3 2317.32 2353.79 93.78 o
2 3 3 551.97 651.65 11.87 o
3 3 3 1130.98 1387.95 17.50 o
4 3 3 80.02 126.95 6.99 o
1 4 3 89.98 96.25 7.39 o
2 4 3 282.52 281.03 8.70 o
3 4 3 49.64 40.99 2.82 o
4 4 3 131.69 134.68 8.48 o
1 5 3 53.45 40.96 3.94 o
2 5 3 880.31 1143.93 16.92 o
3 5 3 146.67 149.24 7.03 o
4 5 3 78.98 91.93 7.30 o
1 6 3 1396.38 1403.04 22.05 o
2 6 3 89.08 107.13 5.54 o
3 6 3 362.40 396.91 12.19 o
4 6 3 136.38 113.71 7.39 o
1 7 3 2027.09 2343.93 47.49 o
2 7 3 48.95 52.85 3.99 o
3 7 3 113.57 86.91 5.90 o
4 7 3 2.90 5.28 4.31 o
1 8 3 0.61 3.24 2.90 o
2 8 3 1771.13 1754.94 27.18 o
3 8 3 1.52 1.68 3.17 o
4 8 3 307.47 286.12 12.27 o
1 9 3 2.20 0.58 2.54 o
2 9 3 116.06 151.43 6.94 o
3 9 3 3.17 5.07 2.50 o
4 9 3 4.81 6.63 3.74 o
1 10 3 222.60 241.23 11.81 o
2 10 3 315.72 311.47 11.47 o
3 10 3 164.43 134.35 8.14 o
4 10 3 32.97 17.19 3.54 o
1 11 3 10.45 13.49 3.42 o
2 11 3 19.94 10.71 2.68 o
3 11 3 129.77 120.88 8.09 o
4 11 3 85.57 98.70 8.52 o
1 12 3 21.58 18.49 4.12 o
2 12 3 0.01 -2.65 2.65 o
3 12 3 51.40 66.87 5.77 o
4 12 3 453.85 536.05 19.91 o
1 13 3 3.32 6.89 4.22 o
2 13 3 21.45 4.02 2.45 o
3 13 3 52.96 46.18 6.30 o
4 13 3 411.77 375.51 16.97 o
1 14 3 314.41 293.90 20.25 o
2 14 3 4.38 7.42 3.26 o
3 14 3 0.02 5.26 5.56 o
4 14 3 17.33 4.71 5.26 o
1 15 3 359.70 339.97 20.43 o
2 15 3 0.08 8.73 2.64 o
3 15 3 46.05 48.34 7.30 o
4 15 3 5.07 0.62 4.10 o
1 16 3 12.15 10.54 9.77 o
2 16 3 7.21 6.72 5.17 o
3 16 3 152.96 166.92 11.01 o
4 16 3 0.31 0.68 10.66 o
1 17 3 24.18 25.72 10.18 o
2 17 3 1.25 10.53 8.35 o
3 17 3 0.69 3.61 6.31 o
1 18 3 0.60 43.31 25.12 o
2 18 3 65.64 73.00 9.23 o
3 18 3 0.04 6.24 10.18 o
2 19 3 13.89 11.06 5.98 o
3 19 3 0.89 11.43 9.16 o
2 20 3 0.41 14.30 4.91 o
3 20 3 40.56 47.28 15.95 o
2 21 3 0.00 6.22 10.50 o
2 0 4 1667.88 1709.08 37.75 o
3 0 4 2.37 3.11 2.25 o
4 0 4 20.17 9.42 4.73 o
5 0 4 33.06 33.10 8.52 o
2 1 4 232.32 251.70 9.62 o
3 1 4 308.91 284.20 10.61 o
4 1 4 4.51 9.83 2.60 o
5 1 4 0.65 4.30 6.33 o
2 2 4 37.88 37.20 4.31 o
3 2 4 1363.59 1509.20 26.37 o
4 2 4 1.58 1.54 2.54 o
5 2 4 296.36 449.15 20.45 o
2 3 4 329.79 369.75 13.81 o
3 3 4 76.60 122.12 6.35 o
4 3 4 58.01 77.62 6.07 o
5 3 4 189.75 202.36 14.07 o
2 4 4 3.39 2.05 2.36 o
3 4 4 18.47 12.35 3.50 o
4 4 4 791.10 1041.59 26.90 o
5 4 4 41.82 33.36 6.18 o
2 5 4 1528.86 1752.53 30.36 o
3 5 4 29.96 20.88 3.48 o
4 5 4 661.67 872.25 19.60 o
5 5 4 47.00 29.29 6.47 o
2 6 4 98.65 84.68 7.24 o
3 6 4 23.21 14.50 3.64 o
4 6 4 44.35 48.21 5.03 o
5 6 4 383.13 394.32 19.73 o
2 7 4 58.88 75.05 40.99 o
3 7 4 334.18 392.03 15.53 o
4 7 4 0.62 -1.91 4.65 o
5 7 4 10.77 0.14 6.21 o
2 8 4 23.66 30.51 4.52 o
3 8 4 96.74 109.01 7.26 o
4 8 4 22.69 29.23 4.01 o
5 8 4 4.40 5.55 5.15 o
2 9 4 588.81 646.50 19.84 o
3 9 4 2.46 4.58 2.98 o
4 9 4 5.99 5.80 4.40 o
5 9 4 0.33 -4.00 10.03 o
2 10 4 136.99 145.94 10.18 o
3 10 4 38.35 44.86 5.81 o
4 10 4 215.03 265.71 13.78 o
5 10 4 6.41 -1.42 4.93 o
2 11 4 0.70 -1.17 3.87 o
3 11 4 40.80 50.37 6.42 o
4 11 4 3.29 10.41 5.12 o
5 11 4 4.61 0.13 4.00 o
2 12 4 2.72 14.39 4.07 o
3 12 4 1322.59 1633.90 41.82 o
4 12 4 162.07 190.88 12.13 o
5 12 4 7.83 21.05 8.34 o
2 13 4 403.51 515.20 24.54 o
3 13 4 3.35 -2.81 3.87 o
4 13 4 5.01 4.78 4.85 o
5 13 4 1.02 4.41 7.99 o
2 14 4 1.90 7.70 4.38 o
3 14 4 0.05 4.34 3.25 o
4 14 4 18.81 5.38 4.15 o
2 15 4 17.28 18.29 5.61 o
3 15 4 138.62 131.73 10.69 o
4 15 4 16.07 5.84 5.24 o
2 16 4 16.06 13.99 7.15 o
3 16 4 18.83 12.37 4.08 o
4 16 4 0.01 2.95 6.12 o
2 17 4 6.99 19.30 12.22 o
3 17 4 1.13 3.88 5.62 o
4 17 4 0.30 5.15 6.68 o
3 18 4 0.73 -6.12 6.12 o
4 18 4 60.65 98.48 14.41 o
3 19 4 1.49 20.25 11.02 o
3 1 5 16.93 16.54 4.86 o
4 1 5 0.00 5.97 4.60 o
5 1 5 47.78 23.65 5.47 o
6 1 5 56.96 69.59 19.14 o
3 2 5 83.42 39.57 6.02 o
4 2 5 5.67 0.86 3.89 o
5 2 5 120.13 144.98 11.71 o
6 2 5 12.41 16.27 15.04 o
3 3 5 17.76 13.94 4.54 o
4 3 5 363.27 362.26 18.08 o
5 3 5 1114.56 1317.39 36.84 o
6 3 5 11.53 52.98 19.65 o
3 4 5 115.00 119.58 9.16 o
4 4 5 659.64 770.99 27.08 o
5 4 5 129.09 123.22 11.61 o
6 4 5 48.32 19.18 35.32 o
3 5 5 200.41 210.06 13.26 o
4 5 5 2.45 1.40 4.61 o
5 5 5 148.63 173.27 14.19 o
6 5 5 12.73 37.98 25.57 o
3 6 5 0.04 1.13 3.05 o
4 6 5 91.13 93.69 9.24 o
5 6 5 3.06 -6.91 8.93 o
3 7 5 282.07 468.32 17.41 o
4 7 5 21.54 18.03 4.68 o
5 7 5 205.13 180.51 17.00 o
3 8 5 47.75 53.06 15.73 o
4 8 5 0.00 -1.47 3.93 o
5 8 5 0.65 -3.21 6.72 o
3 9 5 5.64 7.60 4.46 o
4 9 5 449.32 612.73 20.21 o
5 9 5 0.57 0.23 5.63 o
3 10 5 331.06 381.78 19.73 o
4 10 5 5.98 1.45 5.40 o
5 10 5 2.77 -2.99 6.22 o
3 11 5 138.53 179.84 14.21 o
4 11 5 0.23 7.55 5.54 o
5 11 5 47.21 56.79 7.91 o
3 12 5 160.19 166.28 12.22 o
4 12 5 3.58 6.73 5.64 o
5 12 5 11.48 16.25 5.07 o
3 13 5 0.97 10.15 5.58 o
4 13 5 97.65 67.69 8.17 o
5 13 5 0.28 9.83 4.87 o
3 14 5 19.66 22.34 8.11 o
4 14 5 9.24 14.59 5.74 o
5 14 5 2.14 1.91 5.13 o
3 15 5 93.32 50.18 13.42 o
4 15 5 9.32 13.96 7.22 o
5 15 5 10.83 30.92 13.92 o
3 16 5 0.72 -23.98 23.98 o
4 16 5 5.80 9.39 4.35 o
5 16 5 7.80 17.28 14.84 o
4 17 5 5.73 15.50 7.20 o
4 18 5 11.64 -28.92 39.43 o
4 0 6 15.18 16.36 7.82 o
5 0 6 2.34 3.99 4.34 o
6 0 6 112.95 128.10 39.62 o
4 1 6 55.82 32.40 6.84 o
5 1 6 181.79 263.59 17.49 o
6 1 6 3.72 -0.82 8.55 o
4 2 6 34.21 28.39 8.77 o
5 2 6 224.82 300.51 18.64 o
6 2 6 4.42 -3.54 9.33 o
4 3 6 378.55 432.36 24.09 o
5 3 6 125.68 201.73 15.69 o
6 3 6 3.39 18.64 5.13 o
4 4 6 281.88 422.88 29.02 o
5 4 6 0.61 -4.01 7.14 o
6 4 6 22.53 45.49 14.10 o
4 5 6 539.83 784.89 29.84 o
5 5 6 17.21 4.90 6.30 o
6 5 6 8.03 5.67 7.14 o
4 6 6 72.94 69.80 9.67 o
5 6 6 91.74 123.68 11.37 o
6 6 6 9.94 -0.32 6.57 o
4 7 6 6.36 5.76 11.60 o
5 7 6 42.48 30.63 10.54 o
6 7 6 0.14 -5.44 5.44 o
4 8 6 29.16 17.95 6.83 o
5 8 6 10.20 10.38 4.41 o
6 8 6 0.00 6.83 7.79 o
4 9 6 7.08 5.63 7.46 o
5 9 6 1.18 10.14 9.24 o
6 9 6 37.24 34.73 12.61 o
4 10 6 23.92 12.41 5.74 o
5 10 6 0.29 9.26 7.41 o
6 10 6 0.00 -2.28 7.62 o
4 11 6 1.56 9.57 6.90 o
5 11 6 14.29 2.89 6.61 o
6 11 6 1.47 18.50 18.21 o
4 12 6 6.87 13.91 6.32 o
5 12 6 12.43 23.71 6.92 o
4 13 6 9.59 10.30 14.77 o
5 13 6 5.39 11.56 11.44 o
5 14 6 3.15 11.91 6.97 o
5 15 6 5.22 17.61 23.18 o
5 1 7 15.96 7.65 13.48 o
6 1 7 20.68 30.33 18.12 o
5 2 7 0.24 6.57 13.19 o
6 2 7 3.01 9.63 11.02 o
5 3 7 2.86 3.76 12.54 o
6 3 7 16.12 28.02 11.40 o
5 4 7 0.81 -2.20 9.58 o
6 4 7 50.66 84.98 11.97 o
5 5 7 4.93 8.67 8.04 o
6 5 7 14.55 36.69 9.05 o
5 6 7 7.98 -5.77 10.96 o
6 6 7 0.27 -12.87 12.87 o
5 7 7 0.12 1.38 6.75 o
6 7 7 2.60 5.53 6.93 o
5 8 7 1.43 30.39 13.76 o
6 8 7 4.27 13.24 7.31 o
5 9 7 0.05 3.81 18.12 o
6 9 7 0.79 18.88 10.45 o