#------------------------------------------------------------------------------
#$Date: 2022-01-01 06:19:30 +0200 (Sat, 01 Jan 2022) $
#$Revision: 271667 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/89/2108916.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_2108916
_cell_angle_alpha                90.000
_cell_angle_beta                 98.934
_cell_angle_gamma                90.000
_cell_length_a                   5.0851
_cell_length_b                   10.1654
_cell_length_c                   13.7507
_exptl_crystal_F_000             360.00
_reflns_d_resolution_high        0.8398
_cod_data_source_file            xk50860.52GPasup11.hkl
_cod_data_source_block           0.52GPa
_shelx_title                     ' instrument in P21/c No14'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            76.91
_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 1783.58 1652.46 28.89 o
1 1 0 5915.76 6174.79 23.98 o
2 1 0 760.30 745.46 14.83 o
0 2 0 531.00 612.54 7.05 o
1 2 0 360.31 306.78 3.93 o
2 2 0 1668.88 1792.44 15.28 o
3 2 0 91.41 73.47 7.81 o
1 3 0 43.13 35.35 1.41 o
2 3 0 80.67 81.52 3.14 o
3 3 0 156.68 162.11 6.67 o
0 4 0 169.54 183.58 5.32 o
1 4 0 262.63 246.45 4.18 o
2 4 0 296.68 285.91 4.78 o
3 4 0 203.42 220.83 7.62 o
1 5 0 662.56 713.61 8.56 o
2 5 0 855.12 884.77 10.46 o
3 5 0 75.59 70.74 5.40 o
0 6 0 952.53 961.70 14.70 o
1 6 0 238.28 227.17 5.36 o
2 6 0 31.09 27.66 2.19 o
3 6 0 57.00 59.79 4.76 o
1 7 0 122.78 126.41 5.78 o
2 7 0 6.06 7.47 2.12 o
3 7 0 6.98 7.58 2.49 o
4 7 0 74.23 57.99 14.73 o
0 8 0 32.47 24.09 3.40 o
1 8 0 0.26 0.27 1.73 o
2 8 0 11.55 9.54 2.11 o
3 8 0 11.89 16.85 4.72 o
4 8 0 8.54 4.02 7.94 o
1 9 0 284.87 284.81 10.70 o
2 9 0 12.19 10.03 2.75 o
3 9 0 3.03 4.54 2.87 o
4 9 0 0.07 4.88 15.00 o
1 10 0 1.85 -0.17 4.03 o
2 10 0 0.84 1.05 3.32 o
3 10 0 0.84 -2.02 3.06 o
1 11 0 3.22 1.07 6.52 o
2 11 0 0.12 0.74 3.35 o
1 1 1 1822.28 1607.10 5.60 o
2 1 1 110.73 112.10 2.45 o
3 1 1 3.11 1.30 0.92 o
-1 2 1 348.68 300.43 7.26 o
0 2 1 2356.30 2335.47 10.72 o
1 2 1 738.81 647.73 4.59 o
2 2 1 194.54 233.39 3.93 o
3 2 1 44.92 40.39 2.41 o
-2 3 1 537.36 623.36 19.03 o
-1 3 1 2337.73 2336.39 15.17 o
0 3 1 862.95 750.13 8.23 o
1 3 1 3.09 3.79 0.43 o
2 3 1 16.65 16.93 1.07 o
3 3 1 14.58 15.43 1.95 o
4 3 1 392.58 309.55 21.42 o
-2 4 1 43.45 36.84 2.33 o
-1 4 1 717.15 747.68 8.44 o
0 4 1 198.06 188.65 3.70 o
1 4 1 33.61 35.52 1.42 o
2 4 1 2.43 2.47 0.80 o
3 4 1 23.25 23.99 2.09 o
4 4 1 5.69 5.54 3.32 o
-3 5 1 69.32 75.41 5.91 o
-2 5 1 15.10 14.46 1.78 o
-1 5 1 5.06 7.58 0.93 o
0 5 1 272.41 310.85 5.89 o
1 5 1 3.10 2.96 0.69 o
2 5 1 251.70 249.91 5.94 o
3 5 1 12.32 15.40 2.16 o
4 5 1 68.38 81.90 8.21 o
-3 6 1 14.75 16.66 3.16 o
-2 6 1 87.53 92.84 4.11 o
-1 6 1 200.38 221.57 6.27 o
0 6 1 106.39 96.71 3.79 o
1 6 1 10.77 9.56 1.04 o
2 6 1 29.20 28.13 2.17 o
3 6 1 174.84 169.44 6.56 o
4 6 1 0.04 -3.07 3.52 o
-3 7 1 58.14 77.70 8.55 o
-2 7 1 163.42 172.06 7.44 o
-1 7 1 15.14 13.99 1.95 o
0 7 1 63.14 65.45 3.56 o
1 7 1 18.24 20.04 2.00 o
2 7 1 59.02 64.53 4.15 o
3 7 1 54.74 45.52 4.04 o
4 7 1 11.79 11.17 4.86 o
-3 8 1 279.68 309.03 16.84 o
-2 8 1 7.10 11.93 2.45 o
-1 8 1 211.91 201.95 6.89 o
0 8 1 658.35 641.20 14.87 o
1 8 1 34.53 41.83 3.61 o
2 8 1 0.10 0.13 2.04 o
3 8 1 3.57 4.49 3.01 o
4 8 1 9.67 27.09 10.03 o
-3 9 1 0.20 -2.94 4.67 o
-2 9 1 7.19 6.77 2.33 o
-1 9 1 129.17 130.32 7.68 o
0 9 1 53.96 54.34 6.18 o
1 9 1 12.79 8.92 3.76 o
2 9 1 9.29 8.51 2.67 o
3 9 1 0.02 -3.08 3.08 o
-3 10 1 2.64 3.93 4.16 o
-2 10 1 6.28 6.77 2.93 o
-1 10 1 48.09 62.32 6.01 o
0 10 1 22.45 23.86 4.41 o
2 10 1 131.31 123.16 9.85 o
3 10 1 3.35 7.16 3.92 o
-2 11 1 29.65 35.59 5.58 o
-1 11 1 3.67 2.09 3.78 o
2 11 1 0.06 2.50 9.42 o
1 0 2 13.16 14.66 1.12 o
2 0 2 2077.00 2050.32 15.20 o
3 0 2 180.67 206.92 5.92 o
4 0 2 263.76 203.68 12.79 o
1 1 2 96.63 79.77 1.42 o
2 1 2 0.18 -0.45 0.45 o
3 1 2 69.69 70.08 2.92 o
4 1 2 136.54 114.49 6.84 o
0 2 2 384.51 367.64 6.55 o
1 2 2 119.83 105.91 1.96 o
2 2 2 739.42 736.54 6.22 o
3 2 2 4.52 4.73 0.79 o
4 2 2 2.94 0.09 2.80 o
-1 3 2 109.27 110.77 10.92 o
0 3 2 269.22 268.36 3.12 o
1 3 2 0.56 0.27 0.43 o
2 3 2 90.83 98.49 2.10 o
3 3 2 89.59 84.08 3.06 o
4 3 2 7.96 5.58 2.29 o
-2 4 2 57.40 59.90 13.84 o
-1 4 2 1397.73 1565.95 15.85 o
0 4 2 1294.36 1394.30 12.32 o
1 4 2 556.34 616.63 6.37 o
2 4 2 9.28 11.76 0.85 o
3 4 2 11.03 6.63 1.14 o
4 4 2 175.55 192.76 9.62 o
-2 5 2 643.87 770.86 16.08 o
-1 5 2 60.13 61.10 2.24 o
0 5 2 127.09 125.18 3.69 o
1 5 2 1387.55 1349.57 10.84 o
2 5 2 22.77 22.90 1.59 o
3 5 2 666.02 644.13 12.09 o
4 5 2 397.76 444.22 16.03 o
-2 6 2 181.24 167.07 6.10 o
-1 6 2 70.81 73.94 3.95 o
0 6 2 10.76 11.42 1.50 o
1 6 2 374.00 344.35 5.70 o
2 6 2 3.09 4.90 1.31 o
3 6 2 238.05 249.89 7.20 o
4 6 2 42.66 36.37 7.83 o
-2 7 2 35.70 37.08 3.74 o
-1 7 2 7.11 6.48 1.64 o
0 7 2 8.30 6.37 1.57 o
1 7 2 95.52 87.68 3.87 o
2 7 2 1.07 0.78 1.64 o
3 7 2 141.35 150.59 7.93 o
4 7 2 0.32 4.37 3.74 o
-3 8 2 3.82 0.60 12.72 o
-2 8 2 1.48 0.95 2.60 o
-1 8 2 114.92 119.57 5.47 o
0 8 2 97.04 103.51 5.39 o
1 8 2 0.73 -0.60 2.50 o
2 8 2 27.04 29.24 3.94 o
3 8 2 8.70 12.37 3.76 o
4 8 2 23.18 24.36 7.63 o
-3 9 2 31.13 26.94 15.44 o
-2 9 2 172.79 181.55 9.75 o
-1 9 2 231.86 241.84 9.75 o
0 9 2 120.94 122.49 7.04 o
1 9 2 344.76 322.78 14.15 o
2 9 2 13.65 12.00 4.23 o
3 9 2 14.38 11.94 5.00 o
-2 10 2 71.66 80.07 7.64 o
-1 10 2 2.73 2.25 2.58 o
0 10 2 2.43 -0.82 3.86 o
1 10 2 33.26 21.42 7.34 o
3 10 2 1.31 1.96 4.87 o
-2 11 2 7.04 -3.38 5.13 o
-1 11 2 23.89 26.53 4.43 o
0 11 2 19.67 23.78 5.76 o
0 12 2 0.29 -4.41 11.49 o
1 1 3 0.87 0.54 0.56 o
2 1 3 117.73 122.47 2.75 o
3 1 3 622.40 627.07 7.29 o
4 1 3 1.29 -1.95 1.95 o
1 2 3 656.99 611.11 6.96 o
2 2 3 728.78 751.46 5.89 o
3 2 3 376.61 358.80 6.42 o
4 2 3 21.78 17.26 2.18 o
0 3 3 1973.88 1992.22 21.26 o
1 3 3 834.41 811.25 8.35 o
2 3 3 2.56 4.04 0.73 o
3 3 3 171.46 176.79 4.35 o
4 3 3 512.94 525.98 15.32 o
5 3 3 27.72 23.04 9.07 o
-1 4 3 30.89 33.98 4.94 o
0 4 3 328.00 331.61 5.01 o
1 4 3 176.24 159.42 3.70 o
2 4 3 107.21 99.83 3.96 o
3 4 3 16.39 17.60 1.81 o
4 4 3 70.20 76.69 6.18 o
5 4 3 55.66 29.62 7.87 o
-1 5 3 54.78 66.57 4.85 o
0 5 3 22.92 17.89 1.62 o
1 5 3 1.35 0.37 0.78 o
2 5 3 93.72 83.10 4.77 o
3 5 3 26.06 30.88 2.57 o
4 5 3 13.66 6.56 2.66 o
5 5 3 1.34 3.27 5.40 o
-2 6 3 6.43 3.95 5.14 o
-1 6 3 83.77 76.51 4.09 o
0 6 3 132.32 141.46 4.73 o
1 6 3 4.85 4.15 1.27 o
2 6 3 2.41 2.57 1.21 o
3 6 3 6.17 7.40 1.81 o
4 6 3 17.22 14.76 3.51 o
-2 7 3 1.74 2.01 3.58 o
-1 7 3 76.20 82.33 5.00 o
0 7 3 0.85 -1.36 1.36 o
1 7 3 62.48 69.82 4.37 o
2 7 3 219.32 215.54 8.10 o
3 7 3 166.37 164.13 9.65 o
4 7 3 6.65 3.42 4.67 o
-2 8 3 0.05 -2.20 2.20 o
-1 8 3 218.49 266.40 9.00 o
0 8 3 324.41 339.31 9.88 o
1 8 3 71.55 88.01 5.75 o
2 8 3 307.69 271.53 14.72 o
3 8 3 67.53 68.94 9.23 o
4 8 3 18.14 30.01 6.84 o
-2 9 3 0.03 0.97 3.38 o
-1 9 3 41.00 44.78 4.56 o
0 9 3 87.64 87.09 5.97 o
1 9 3 30.98 42.49 4.75 o
2 9 3 15.57 9.14 4.48 o
3 9 3 90.65 79.02 13.65 o
-2 10 3 5.28 8.61 4.33 o
-1 10 3 28.82 25.42 3.92 o
0 10 3 19.53 18.48 2.82 o
1 10 3 1.40 0.77 4.61 o
-2 11 3 9.39 8.90 4.69 o
-1 11 3 5.73 0.62 4.10 o
0 11 3 15.99 6.98 4.81 o
1 11 3 37.97 44.04 9.73 o
2 0 4 731.39 772.54 10.43 o
3 0 4 5.71 7.58 1.51 o
4 0 4 336.23 327.48 11.32 o
5 0 4 44.24 23.71 9.25 o
1 1 4 368.34 378.02 22.57 o
2 1 4 558.32 554.73 6.47 o
3 1 4 54.29 70.94 2.84 o
4 1 4 0.00 0.36 1.53 o
5 1 4 51.85 55.98 7.75 o
1 2 4 1158.29 1204.92 14.58 o
2 2 4 474.76 476.30 5.76 o
3 2 4 242.32 256.37 5.24 o
4 2 4 74.94 88.88 4.34 o
5 2 4 24.22 27.92 5.84 o
1 3 4 329.56 308.79 5.60 o
2 3 4 325.58 338.64 5.49 o
3 3 4 121.62 101.87 3.65 o
4 3 4 13.45 16.94 2.27 o
5 3 4 15.55 12.06 7.48 o
0 4 4 110.36 115.24 6.09 o
1 4 4 16.62 14.01 1.48 o
2 4 4 488.31 502.49 8.49 o
3 4 4 71.82 110.97 15.57 o
4 4 4 118.66 115.86 6.09 o
5 4 4 0.12 5.07 3.83 o
0 5 4 414.46 462.65 6.94 o
1 5 4 1135.49 1140.12 15.68 o
2 5 4 2.07 0.16 1.03 o
3 5 4 7.24 3.61 1.89 o
4 5 4 4.18 4.59 2.99 o
5 5 4 0.05 -4.91 4.91 o
-1 6 4 413.02 443.52 13.77 o
0 6 4 200.79 194.33 6.48 o
1 6 4 25.31 18.59 3.59 o
2 6 4 18.13 13.49 2.11 o
3 6 4 82.37 82.34 5.09 o
4 6 4 2.03 -2.05 3.30 o
-1 7 4 10.42 10.54 2.25 o
1 7 4 26.30 24.24 2.74 o
2 7 4 1.69 -2.58 2.58 o
3 7 4 154.31 151.12 9.79 o
4 7 4 0.16 3.46 6.63 o
-1 8 4 27.03 28.87 4.03 o
0 8 4 3.94 8.47 2.35 o
1 8 4 12.21 9.08 2.36 o
2 8 4 7.05 8.20 2.86 o
3 8 4 14.86 8.22 5.68 o
4 8 4 11.35 16.16 9.45 o
-1 9 4 80.61 75.74 7.00 o
0 9 4 138.16 152.39 7.98 o
1 9 4 40.50 40.25 4.47 o
2 9 4 0.58 1.90 4.21 o
-1 10 4 71.07 88.87 7.94 o
0 10 4 39.95 51.77 5.60 o
1 10 4 4.75 2.10 3.96 o
2 10 4 2.80 -0.43 5.88 o
-1 11 4 0.00 7.32 4.26 o
0 11 4 7.30 4.59 3.32 o
1 11 4 0.15 -3.43 4.35 o
2 1 5 9.01 8.95 1.10 o
3 1 5 44.09 46.84 2.43 o
4 1 5 0.81 0.57 1.67 o
5 1 5 1.68 -1.12 4.54 o
2 2 5 65.95 62.50 3.00 o
3 2 5 0.83 0.34 1.10 o
4 2 5 2.70 -0.76 2.25 o
5 2 5 0.05 -2.76 3.30 o
1 3 5 3.89 3.25 1.09 o
2 3 5 21.93 22.76 2.41 o
3 3 5 312.13 348.67 7.41 o
4 3 5 57.09 56.44 3.99 o
5 3 5 6.53 9.86 4.00 o
1 4 5 0.29 -1.01 1.01 o
2 4 5 3.01 3.00 1.28 o
3 4 5 14.97 13.14 1.95 o
4 4 5 100.14 113.92 5.69 o
5 4 5 6.63 6.28 4.21 o
0 5 5 0.82 1.09 2.09 o
1 5 5 81.11 81.57 7.21 o
3 5 5 121.60 120.79 11.38 o
4 5 5 1.80 -2.02 2.73 o
0 6 5 68.59 75.93 3.63 o
1 6 5 64.48 62.81 7.65 o
2 6 5 120.98 118.66 14.10 o
3 6 5 25.00 24.13 3.85 o
4 6 5 1.40 -3.52 3.52 o
0 7 5 20.57 25.88 3.06 o
1 7 5 36.61 35.45 6.33 o
2 7 5 135.68 110.37 18.68 o
3 7 5 13.81 25.83 10.13 o
-1 8 5 305.96 231.20 19.99 o
0 8 5 93.44 104.79 6.46 o
1 8 5 11.21 6.35 2.69 o
2 8 5 8.42 7.51 2.82 o
3 8 5 26.41 33.78 14.52 o
-1 9 5 24.79 27.53 5.71 o
0 9 5 18.44 20.51 3.35 o
1 9 5 14.54 17.73 2.94 o
2 9 5 0.75 2.60 2.93 o
3 9 5 17.52 32.94 33.62 o
-1 10 5 0.94 0.11 3.62 o
0 10 5 7.84 7.12 3.06 o
1 10 5 102.60 119.71 10.41 o
2 10 5 14.89 5.15 4.33 o
-1 11 5 32.95 24.34 7.21 o
0 11 5 4.92 2.59 3.12 o
1 11 5 0.97 4.70 4.16 o
2 0 6 306.86 267.06 20.54 o
3 0 6 386.97 435.97 11.88 o
4 0 6 331.65 338.42 11.94 o
5 0 6 0.02 2.91 3.15 o
2 1 6 8.87 6.75 1.46 o
3 1 6 110.44 115.29 4.35 o
4 1 6 17.54 28.58 2.70 o
5 1 6 3.46 -2.93 3.06 o
2 2 6 127.45 127.64 5.38 o
3 2 6 9.69 10.88 1.60 o
4 2 6 25.34 29.65 3.25 o
5 2 6 0.00 3.51 2.35 o
2 3 6 31.24 31.71 2.73 o
3 3 6 1.87 5.41 1.62 o
4 3 6 0.81 -1.77 2.11 o
5 3 6 22.96 20.50 3.79 o
1 4 6 0.07 0.74 2.72 o
2 4 6 22.08 15.57 4.06 o
3 4 6 74.08 59.07 7.83 o
4 4 6 27.90 31.35 3.50 o
1 5 6 59.65 49.46 7.24 o
2 5 6 277.52 274.51 15.25 o
3 5 6 551.50 618.42 21.98 o
4 5 6 2.17 0.14 2.95 o
1 6 6 21.16 23.47 2.87 o
2 6 6 269.98 301.57 14.26 o
3 6 6 30.75 20.81 5.37 o
4 6 6 27.70 21.25 5.79 o
0 7 6 61.62 58.94 7.47 o
1 7 6 25.03 14.81 4.78 o
2 7 6 40.54 36.08 7.50 o
3 7 6 14.66 11.09 4.97 o
4 7 6 15.93 20.16 6.73 o
0 8 6 3.47 -1.70 3.03 o
1 8 6 39.42 30.01 6.61 o
2 8 6 3.33 -2.42 2.42 o
3 8 6 29.27 22.29 7.09 o
0 9 6 141.48 145.57 10.73 o
1 9 6 0.69 0.31 3.06 o
2 9 6 13.99 9.68 3.30 o
3 9 6 0.29 7.57 12.51 o
0 10 6 3.03 0.13 3.40 o
1 10 6 21.97 15.51 4.00 o
2 10 6 0.17 -2.21 3.68 o
0 11 6 0.00 1.33 3.69 o
3 1 7 6.99 11.56 2.14 o
4 1 7 54.60 68.48 4.60 o
3 2 7 9.80 9.28 4.74 o
4 2 7 73.79 77.52 5.48 o
2 3 7 121.67 118.52 19.45 o
3 3 7 490.13 575.18 16.39 o
4 3 7 79.40 90.60 8.26 o
2 4 7 50.97 35.06 7.11 o
3 4 7 50.39 56.98 8.34 o
4 4 7 79.23 100.62 8.63 o
2 5 7 1.41 1.24 1.87 o
3 5 7 6.32 2.26 2.56 o
4 5 7 1.18 -2.45 3.40 o
1 6 7 4.49 -1.71 2.89 o
2 6 7 5.07 1.99 2.11 o
3 6 7 4.96 0.06 3.02 o
4 6 7 1.30 1.22 4.88 o
2 7 7 39.35 32.56 10.91 o
3 7 7 13.52 9.78 7.92 o
1 8 7 56.77 25.08 17.53 o
2 8 7 123.58 89.83 24.20 o
3 8 7 22.57 17.27 11.79 o
1 9 7 25.95 20.90 12.44 o
2 9 7 43.59 28.06 8.68 o
1 10 7 1.37 7.12 3.60 o
4 0 8 31.89 25.68 5.41 o
4 1 8 62.19 74.29 7.01 o
3 2 8 12.12 11.28 2.74 o
4 2 8 0.75 -2.84 3.64 o
3 3 8 51.92 47.51 12.52 o
4 3 8 17.30 19.16 4.42 o
3 4 8 113.83 101.43 25.45 o
4 4 8 0.49 -1.94 3.50 o
2 5 8 0.11 1.05 3.51 o
3 5 8 0.22 -0.82 2.46 o
4 5 8 0.40 -3.69 3.69 o
3 6 8 1.18 1.36 4.27 o
3 7 8 8.43 7.64 4.20 o
2 8 8 10.00 5.00 4.60 o
2 9 8 3.03 -2.36 11.10 o
4 3 9 9.74 -6.52 6.52 o
4 4 9 9.50 -0.47 6.91 o
3 6 9 0.05 -1.70 9.67 o