#------------------------------------------------------------------------------
#$Date: 2022-01-01 06:19:30 +0200 (Sat, 01 Jan 2022) $
#$Revision: 271667 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/89/2108918.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_2108918
_cell_angle_alpha                90.000
_cell_angle_beta                 98.538
_cell_angle_gamma                90.000
_cell_length_a                   5.0608
_cell_length_b                   10.1526
_cell_length_c                   13.6774
_exptl_crystal_F_000             360.00
_reflns_d_resolution_high        0.8395
_cod_data_source_file            xk50860.67GPasup13.hkl
_cod_data_source_block           0.67GPa
_shelx_title                     ' instrument in P21/c No14'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            75.54
_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 0 0 1728.09 1620.06 26.22 o
1 1 0 5705.71 5929.37 30.18 o
2 1 0 786.82 766.15 16.06 o
0 2 0 550.44 595.50 8.97 o
1 2 0 319.16 308.30 5.15 o
2 2 0 1778.52 1839.02 20.51 o
1 3 0 41.58 36.59 1.95 o
2 3 0 72.65 78.92 3.95 o
3 3 0 144.80 150.38 8.36 o
0 4 0 171.71 187.03 6.94 o
1 4 0 269.46 247.58 5.46 o
2 4 0 290.65 284.58 6.73 o
3 4 0 213.37 220.61 9.95 o
1 5 0 671.72 722.61 11.29 o
2 5 0 800.46 854.61 13.45 o
3 5 0 70.31 73.03 6.61 o
0 6 0 967.91 992.04 19.39 o
1 6 0 222.24 226.71 7.14 o
2 6 0 31.46 24.22 2.02 o
3 6 0 59.13 72.01 6.74 o
1 7 0 123.86 126.73 7.50 o
2 7 0 5.24 6.00 1.96 o
3 7 0 13.92 11.87 2.36 o
0 8 0 29.33 20.99 4.27 o
1 8 0 0.13 3.81 2.27 o
2 8 0 15.48 16.04 2.73 o
3 8 0 10.06 16.54 5.61 o
1 9 0 279.01 294.99 13.85 o
2 9 0 13.12 15.02 2.91 o
3 9 0 3.03 -2.59 4.03 o
1 10 0 3.23 0.93 2.61 o
2 10 0 1.36 7.51 3.19 o
3 10 0 0.88 -6.55 6.55 o
1 11 0 3.43 -6.13 6.13 o
2 11 0 0.13 -3.18 3.18 o
1 1 1 1761.80 1586.22 7.22 o
2 1 1 116.34 114.01 3.21 o
3 1 1 7.13 4.88 1.37 o
-1 2 1 327.75 305.74 9.63 o
0 2 1 2325.38 2307.50 13.94 o
1 2 1 722.26 658.06 6.04 o
2 2 1 208.82 230.50 5.18 o
3 2 1 40.37 39.28 2.97 o
-2 3 1 550.67 582.24 26.31 o
-1 3 1 2290.58 2293.61 19.65 o
0 3 1 820.89 744.62 8.75 o
1 3 1 2.51 4.00 0.47 o
2 3 1 14.28 13.23 1.03 o
3 3 1 16.06 13.74 2.23 o
-2 4 1 40.21 37.71 2.99 o
-1 4 1 759.56 756.93 11.12 o
0 4 1 200.11 191.96 4.85 o
1 4 1 43.43 43.62 1.97 o
2 4 1 3.31 1.89 0.71 o
3 4 1 26.53 24.49 2.48 o
4 4 1 3.38 -0.33 2.64 o
-3 5 1 61.25 66.05 7.12 o
-2 5 1 12.64 8.24 1.62 o
-1 5 1 2.93 6.28 0.76 o
0 5 1 289.24 304.28 7.39 o
1 5 1 3.34 2.28 0.47 o
2 5 1 276.84 256.98 7.66 o
3 5 1 11.78 12.76 1.98 o
4 5 1 59.78 48.25 13.10 o
-3 6 1 13.29 21.01 4.68 o
-2 6 1 91.74 100.76 5.51 o
-1 6 1 196.11 211.52 7.94 o
0 6 1 104.52 99.41 5.12 o
1 6 1 9.46 7.08 0.73 o
2 6 1 31.95 29.62 2.74 o
3 6 1 166.05 170.33 9.01 o
4 6 1 0.01 -3.62 3.62 o
-3 7 1 52.51 75.36 11.65 o
-2 7 1 180.02 179.19 9.79 o
-1 7 1 15.94 13.76 2.04 o
0 7 1 65.15 63.99 4.40 o
1 7 1 13.31 15.15 1.58 o
2 7 1 62.04 65.20 5.29 o
3 7 1 55.94 41.13 6.17 o
4 7 1 11.18 2.99 6.97 o
-3 8 1 305.99 331.92 26.11 o
-2 8 1 5.75 12.06 2.94 o
-1 8 1 219.13 211.56 9.15 o
0 8 1 669.31 681.11 19.99 o
1 8 1 36.82 45.85 4.72 o
2 8 1 0.03 -1.20 2.44 o
3 8 1 4.59 4.94 2.05 o
4 8 1 9.28 8.40 7.29 o
-3 9 1 0.86 -1.13 5.13 o
-2 9 1 6.05 8.34 3.28 o
-1 9 1 126.87 127.47 9.69 o
0 9 1 60.08 50.51 7.10 o
1 9 1 13.09 8.91 3.85 o
2 9 1 11.99 11.39 2.33 o
3 9 1 0.00 1.64 2.59 o
-3 10 1 3.52 9.38 8.11 o
-2 10 1 5.25 3.24 3.25 o
-1 10 1 55.73 63.12 6.92 o
0 10 1 19.50 23.87 6.45 o
1 10 1 0.87 -0.42 25.21 o
2 10 1 135.33 128.26 13.20 o
3 10 1 2.93 -0.20 1.69 o
-2 11 1 25.26 28.00 5.29 o
-1 11 1 4.77 17.21 4.66 o
0 11 1 39.14 14.42 12.85 o
2 11 1 0.02 4.58 6.11 o
1 0 2 10.46 13.77 1.39 o
2 0 2 2084.11 2065.90 19.84 o
3 0 2 196.72 217.39 7.94 o
1 1 2 92.08 77.52 1.99 o
2 1 2 0.30 -0.52 0.52 o
3 1 2 88.82 84.57 4.93 o
4 1 2 138.12 128.04 9.46 o
0 2 2 358.33 356.59 8.44 o
1 2 2 124.27 108.67 2.57 o
2 2 2 728.58 744.09 8.09 o
3 2 2 2.22 4.17 0.88 o
4 2 2 5.16 4.67 4.01 o
-1 3 2 113.22 112.43 10.91 o
0 3 2 274.34 255.46 3.99 o
1 3 2 0.58 -0.13 0.42 o
2 3 2 84.99 99.01 2.89 o
3 3 2 80.35 83.09 3.94 o
4 3 2 8.27 6.68 2.45 o
-1 4 2 1494.50 1559.82 24.73 o
0 4 2 1336.93 1392.18 16.05 o
1 4 2 581.76 619.35 8.57 o
2 4 2 8.28 12.06 1.08 o
3 4 2 13.38 9.74 1.30 o
4 4 2 163.84 176.97 15.57 o
-2 5 2 698.56 747.95 20.73 o
-1 5 2 62.14 63.46 3.01 o
0 5 2 127.65 126.71 5.05 o
1 5 2 1375.16 1378.87 14.16 o
2 5 2 25.15 22.92 1.86 o
3 5 2 665.55 666.50 15.99 o
4 5 2 432.52 442.80 28.78 o
-2 6 2 180.68 184.49 10.03 o
-1 6 2 71.16 66.35 3.18 o
0 6 2 6.19 7.16 1.23 o
1 6 2 364.15 358.90 8.08 o
2 6 2 6.45 5.64 1.16 o
3 6 2 250.94 248.64 10.91 o
4 6 2 44.29 19.59 5.67 o
-2 7 2 33.78 38.68 4.27 o
-1 7 2 5.91 2.55 1.16 o
0 7 2 6.11 4.46 1.56 o
1 7 2 93.12 92.63 5.07 o
2 7 2 0.53 -0.08 1.51 o
3 7 2 153.61 163.09 10.67 o
4 7 2 2.23 0.01 5.80 o
-2 8 2 0.85 -1.24 1.44 o
-1 8 2 131.57 135.67 7.54 o
0 8 2 95.81 105.88 6.85 o
1 8 2 1.26 -1.89 1.89 o
2 8 2 28.67 30.38 4.99 o
3 8 2 6.15 5.23 4.06 o
4 8 2 20.37 6.57 9.74 o
-2 9 2 172.18 185.49 12.66 o
-1 9 2 240.38 248.39 12.79 o
0 9 2 113.49 118.96 8.82 o
1 9 2 339.89 333.59 19.51 o
2 9 2 13.33 12.15 5.04 o
3 9 2 12.49 5.59 4.87 o
-2 10 2 70.16 76.64 9.07 o
-1 10 2 2.11 4.77 2.04 o
0 10 2 2.26 -0.34 2.34 o
1 10 2 31.94 40.22 5.29 o
2 10 2 39.53 22.87 9.67 o
3 10 2 0.84 1.88 7.27 o
-2 11 2 6.11 5.77 7.11 o
-1 11 2 20.43 17.61 5.30 o
0 11 2 16.27 26.93 6.92 o
0 12 2 0.21 2.73 12.41 o
1 1 3 1.77 -0.28 0.72 o
2 1 3 113.29 121.31 3.52 o
3 1 3 614.09 634.18 9.57 o
4 1 3 2.08 -2.25 2.25 o
1 2 3 659.44 614.39 9.14 o
2 2 3 739.26 765.40 7.81 o
3 2 3 386.61 364.70 8.38 o
4 2 3 22.57 18.35 2.15 o
0 3 3 2053.39 1968.40 27.25 o
1 3 3 855.47 810.03 10.58 o
2 3 3 4.93 3.34 0.86 o
3 3 3 191.94 184.12 5.75 o
4 3 3 538.39 539.51 21.92 o
-1 4 3 33.64 35.67 8.43 o
0 4 3 340.22 331.64 6.89 o
1 4 3 174.77 166.98 4.71 o
2 4 3 107.81 101.24 3.91 o
3 4 3 11.42 15.84 1.99 o
4 4 3 68.02 58.55 8.44 o
5 4 3 44.61 27.04 14.27 o
-1 5 3 57.58 60.53 5.83 o
0 5 3 32.33 21.59 2.18 o
1 5 3 1.43 0.88 0.83 o
2 5 3 102.76 90.78 4.35 o
3 5 3 28.94 31.87 3.16 o
4 5 3 14.98 3.34 2.06 o
5 5 3 0.91 1.90 13.72 o
-1 6 3 90.85 78.86 5.38 o
0 6 3 130.32 139.96 6.02 o
1 6 3 5.64 3.37 1.28 o
2 6 3 2.88 2.82 0.89 o
3 6 3 3.83 2.59 1.79 o
4 6 3 14.86 5.31 3.47 o
-2 7 3 1.88 -0.75 3.19 o
-1 7 3 75.05 76.29 6.02 o
0 7 3 0.46 -1.16 1.16 o
1 7 3 72.56 76.73 5.84 o
2 7 3 212.25 225.12 10.34 o
3 7 3 163.21 133.24 25.62 o
4 7 3 2.50 -4.84 4.84 o
-2 8 3 0.23 5.49 4.08 o
-1 8 3 230.49 266.96 12.50 o
0 8 3 329.68 334.51 12.92 o
1 8 3 74.98 83.71 6.77 o
2 8 3 303.36 270.95 31.00 o
3 8 3 64.04 23.75 10.64 o
4 8 3 15.10 6.80 6.25 o
-2 9 3 0.13 1.26 3.69 o
-1 9 3 47.73 51.87 5.70 o
0 9 3 73.89 81.60 7.53 o
1 9 3 27.26 34.69 5.53 o
2 9 3 19.63 16.15 5.01 o
3 9 3 77.35 42.86 17.37 o
-2 10 3 7.13 -0.72 3.49 o
-1 10 3 33.34 24.85 3.75 o
0 10 3 19.19 22.91 5.05 o
1 10 3 0.37 1.64 7.14 o
3 10 3 0.25 -9.01 9.01 o
-2 11 3 7.90 16.56 4.42 o
-1 11 3 5.93 10.73 4.87 o
0 11 3 17.62 22.69 3.42 o
1 11 3 34.17 25.35 5.22 o
2 0 4 719.77 747.25 13.40 o
3 0 4 2.31 1.95 1.00 o
4 0 4 377.17 336.22 16.12 o
1 1 4 388.43 405.32 19.96 o
2 1 4 553.72 572.88 9.12 o
3 1 4 41.10 63.41 3.43 o
4 1 4 0.20 -1.80 1.80 o
5 1 4 54.27 58.66 16.67 o
1 2 4 1219.77 1237.53 19.77 o
2 2 4 463.63 472.94 7.43 o
3 2 4 244.66 261.58 6.99 o
4 2 4 83.48 88.53 5.40 o
5 2 4 17.46 25.35 5.16 o
1 3 4 318.90 315.10 7.65 o
2 3 4 319.14 355.15 6.79 o
3 3 4 120.83 107.23 4.85 o
4 3 4 10.78 11.23 2.73 o
5 3 4 13.57 11.69 4.56 o
0 4 4 100.78 108.44 8.43 o
1 4 4 14.29 12.17 1.47 o
2 4 4 491.54 515.45 10.73 o
3 4 4 82.73 80.59 5.24 o
4 4 4 110.34 118.28 7.92 o
5 4 4 0.02 -1.43 3.36 o
0 5 4 443.67 464.24 9.61 o
1 5 4 1113.10 1138.15 17.62 o
2 5 4 1.99 0.05 1.44 o
3 5 4 8.30 7.77 1.65 o
4 5 4 5.52 5.27 2.94 o
5 5 4 0.31 6.20 5.37 o
-1 6 4 411.72 396.54 19.05 o
0 6 4 193.15 193.02 8.45 o
1 6 4 28.57 26.05 2.80 o
2 6 4 17.15 11.62 1.83 o
3 6 4 70.72 57.97 8.05 o
4 6 4 0.60 0.72 2.98 o
-1 7 4 11.07 9.79 2.69 o
0 7 4 89.40 111.03 7.75 o
1 7 4 27.46 26.00 3.47 o
2 7 4 2.65 1.62 2.40 o
3 7 4 142.48 147.95 19.56 o
4 7 4 0.01 -0.08 14.75 o
-1 8 4 25.10 24.65 4.52 o
0 8 4 3.11 4.98 2.01 o
1 8 4 13.26 7.49 3.34 o
2 8 4 7.05 9.22 2.52 o
3 8 4 14.56 0.99 7.80 o
4 8 4 7.62 -0.24 1.90 o
-1 9 4 76.84 84.19 9.22 o
0 9 4 144.76 148.78 10.87 o
1 9 4 41.61 39.14 4.92 o
2 9 4 1.02 -5.20 5.20 o
-1 10 4 73.01 87.01 10.04 o
0 10 4 40.89 53.49 7.21 o
1 10 4 3.53 0.51 2.81 o
2 10 4 2.10 5.76 9.93 o
-1 11 4 0.19 -2.11 3.63 o
0 11 4 7.24 11.49 4.12 o
1 11 4 0.03 1.95 6.48 o
2 1 5 6.08 8.32 1.04 o
3 1 5 40.23 41.93 2.74 o
4 1 5 0.47 2.17 1.64 o
5 1 5 1.82 -2.94 3.34 o
2 2 5 62.51 59.33 3.32 o
3 2 5 0.85 -0.77 1.48 o
4 2 5 6.49 4.17 1.73 o
5 2 5 0.02 -1.70 3.89 o
1 3 5 4.88 2.98 1.22 o
2 3 5 27.08 25.52 2.29 o
3 3 5 341.84 363.51 10.54 o
4 3 5 61.42 57.16 4.95 o
5 3 5 8.09 1.74 3.65 o
1 4 5 0.00 0.86 0.95 o
2 4 5 3.04 2.50 0.61 o
3 4 5 16.61 16.28 2.86 o
4 4 5 110.00 127.48 7.77 o
5 4 5 6.57 1.71 3.55 o
0 5 5 0.56 1.78 3.04 o
1 5 5 83.80 87.66 5.14 o
3 5 5 114.33 119.42 8.50 o
4 5 5 0.89 -1.93 1.93 o
0 6 5 65.97 67.27 5.15 o
1 6 5 69.52 71.50 4.79 o
2 6 5 111.93 131.38 6.94 o
3 6 5 21.15 11.82 5.84 o
4 6 5 0.97 2.97 3.24 o
0 7 5 24.19 26.84 4.22 o
1 7 5 37.28 38.86 4.64 o
2 7 5 121.86 119.33 9.02 o
4 7 5 14.17 14.38 12.13 o
0 8 5 91.31 113.38 8.89 o
1 8 5 7.23 9.92 2.87 o
2 8 5 9.32 9.05 3.06 o
3 8 5 31.27 45.38 8.89 o
-1 9 5 29.89 25.81 9.86 o
0 9 5 21.53 22.21 4.58 o
1 9 5 17.28 13.12 2.90 o
2 9 5 0.51 2.34 3.31 o
3 9 5 19.08 29.93 9.39 o
-1 10 5 0.30 -5.49 17.19 o
0 10 5 6.27 0.33 3.81 o
1 10 5 111.70 125.33 12.98 o
2 10 5 15.85 16.21 7.73 o
-1 11 5 39.46 25.83 10.56 o
0 11 5 3.75 -1.37 4.61 o
1 11 5 1.11 1.25 4.31 o
2 0 6 276.03 301.09 24.23 o
3 0 6 425.90 453.11 15.91 o
4 0 6 339.56 348.97 15.80 o
5 0 6 0.19 -0.71 3.03 o
2 1 6 9.07 5.38 1.59 o
3 1 6 114.75 109.94 5.36 o
4 1 6 17.08 24.92 3.01 o
5 1 6 2.15 2.54 3.52 o
2 2 6 138.83 129.34 9.10 o
3 2 6 11.56 11.34 1.29 o
4 2 6 27.21 24.97 3.30 o
5 2 6 0.39 -3.45 3.45 o
2 3 6 30.98 31.77 3.35 o
3 3 6 2.21 3.61 2.03 o
4 3 6 0.42 1.79 2.96 o
5 3 6 21.47 18.18 6.12 o
1 4 6 0.33 -0.17 2.39 o
2 4 6 26.01 19.02 2.75 o
3 4 6 74.07 68.54 8.31 o
4 4 6 25.76 26.73 4.00 o
1 5 6 53.44 55.49 5.71 o
2 5 6 277.46 274.43 13.25 o
3 5 6 553.75 587.18 24.81 o
4 5 6 2.24 6.86 5.22 o
1 6 6 21.17 28.55 4.32 o
2 6 6 296.79 300.66 13.30 o
3 6 6 33.02 34.76 5.77 o
4 6 6 32.24 23.71 8.47 o
0 7 6 66.78 37.96 9.50 o
1 7 6 22.48 10.80 4.03 o
2 7 6 47.19 49.45 5.69 o
3 7 6 19.58 19.29 8.21 o
4 7 6 12.79 14.63 8.29 o
0 8 6 6.84 5.70 10.83 o
1 8 6 42.95 38.85 5.80 o
2 8 6 3.53 -1.75 1.96 o
3 8 6 27.36 21.95 14.55 o
0 9 6 131.52 103.07 16.01 o
1 9 6 0.27 2.85 3.17 o
2 9 6 18.46 11.54 6.36 o
0 10 6 2.95 -1.21 4.09 o
1 10 6 24.64 19.14 4.69 o
2 10 6 0.00 -1.11 2.82 o
0 11 6 0.09 4.37 4.86 o
3 1 7 5.40 11.92 2.62 o
4 1 7 54.47 59.38 6.85 o
3 2 7 9.61 11.53 5.91 o
4 2 7 66.18 71.90 6.42 o
2 3 7 124.85 117.60 10.42 o
3 3 7 492.91 569.53 23.70 o
4 3 7 85.68 97.94 8.75 o
2 4 7 54.69 57.89 7.19 o
3 4 7 46.62 52.59 6.54 o
4 4 7 66.28 68.19 8.95 o
2 5 7 4.28 4.55 1.34 o
3 5 7 8.14 13.92 3.63 o
4 5 7 0.59 -0.54 3.58 o
1 6 7 3.45 -0.08 1.89 o
2 6 7 4.99 0.63 3.20 o
3 6 7 4.20 -2.52 3.89 o
4 6 7 0.86 -5.58 5.58 o
2 7 7 38.81 46.13 10.79 o
3 7 7 11.48 22.73 7.39 o
1 8 7 43.46 13.60 3.96 o
2 8 7 115.92 126.61 13.21 o
3 8 7 24.17 28.94 5.36 o
1 9 7 30.26 15.80 10.82 o
2 9 7 36.31 32.62 8.46 o
1 10 7 0.94 3.89 3.67 o
4 0 8 36.80 23.53 5.60 o
3 1 8 7.60 8.83 17.71 o
4 1 8 60.14 78.96 8.65 o
3 2 8 13.14 10.28 2.59 o
4 2 8 0.24 7.46 5.28 o
3 3 8 54.62 57.62 10.10 o
4 3 8 16.62 3.53 4.99 o
3 4 8 101.98 112.78 16.27 o
4 4 8 0.02 -1.98 7.11 o
2 5 8 0.00 18.94 7.71 o
3 5 8 0.74 5.89 3.08 o
4 5 8 1.35 2.41 5.87 o
2 6 8 48.55 25.18 13.06 o
3 6 8 1.72 5.94 5.53 o
2 7 8 47.44 22.56 7.53 o
3 7 8 6.36 4.85 5.10 o
2 8 8 9.65 -0.56 2.90 o
2 9 8 3.75 13.94 19.89 o
4 2 9 1.97 -19.72 19.72 o
4 3 9 15.06 -5.48 13.54 o
4 4 9 8.48 -5.95 7.11 o
3 6 9 0.13 8.81 12.06 o
3 7 9 5.59 -7.80 11.28 o