#------------------------------------------------------------------------------
#$Date: 2022-01-01 06:19:30 +0200 (Sat, 01 Jan 2022) $
#$Revision: 271667 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/89/2108915.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_2108915
_cell_angle_alpha                90.000
_cell_angle_beta                 99.127
_cell_angle_gamma                90.000
_cell_length_a                   5.0956
_cell_length_b                   10.1775
_cell_length_c                   13.7919
_exptl_crystal_F_000             360.00
_reflns_d_resolution_high        0.8406
_cod_data_source_file            xk50860.46GPasup10.hkl
_cod_data_source_block           0.46GPa
_shelx_title                     ' instrument in P21/c No14'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            76.63
_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 1857.10 1769.54 60.93 o
2 0 0 1.26 2.59 1.62 o
1 1 0 5872.38 6116.74 21.11 o
2 1 0 777.81 687.80 14.58 o
0 2 0 548.30 602.79 10.34 o
1 2 0 337.39 296.58 3.77 o
2 2 0 1547.97 1712.00 14.52 o
3 2 0 81.20 61.49 4.05 o
1 3 0 37.04 31.83 1.31 o
2 3 0 73.09 82.38 3.14 o
3 3 0 140.44 137.76 5.67 o
0 4 0 166.78 177.50 5.11 o
1 4 0 250.83 238.36 3.92 o
2 4 0 284.50 283.67 5.36 o
3 4 0 187.05 213.58 7.30 o
1 5 0 643.58 670.90 8.21 o
2 5 0 783.12 872.73 10.17 o
3 5 0 60.27 67.95 4.86 o
0 6 0 942.06 951.01 14.69 o
1 6 0 223.38 223.72 5.13 o
2 6 0 29.38 26.36 2.19 o
3 6 0 52.85 59.48 4.42 o
4 6 0 13.18 5.46 3.17 o
1 7 0 119.49 119.75 5.46 o
2 7 0 5.83 3.87 1.50 o
3 7 0 7.24 5.25 2.89 o
4 7 0 54.04 28.35 7.44 o
0 8 0 35.19 27.05 3.24 o
1 8 0 0.62 2.33 1.56 o
2 8 0 13.10 11.42 2.43 o
3 8 0 9.16 15.55 2.95 o
4 8 0 6.45 3.85 4.24 o
1 9 0 284.85 280.60 10.49 o
2 9 0 13.13 11.94 2.46 o
3 9 0 2.70 0.64 2.65 o
4 9 0 0.16 -7.76 23.07 o
1 10 0 2.69 2.61 2.92 o
2 10 0 1.52 0.37 2.83 o
3 10 0 1.71 -2.16 2.39 o
1 11 0 3.81 10.92 6.03 o
2 11 0 0.01 1.53 3.91 o
1 1 1 1807.55 1599.36 5.31 o
2 1 1 109.88 110.04 2.40 o
3 1 1 7.33 3.87 0.78 o
-1 2 1 298.90 265.89 6.83 o
0 2 1 2373.55 2351.83 10.60 o
1 2 1 698.04 628.20 4.28 o
2 2 1 200.68 234.38 4.24 o
3 2 1 43.32 44.30 2.37 o
-2 3 1 498.09 525.89 14.21 o
-1 3 1 2301.13 2286.82 14.73 o
0 3 1 830.74 736.59 8.92 o
1 3 1 2.27 4.53 0.46 o
2 3 1 10.61 14.00 0.99 o
3 3 1 10.76 11.28 1.62 o
-3 4 1 12.21 7.26 2.21 o
-2 4 1 34.19 33.06 2.13 o
-1 4 1 715.23 739.08 8.24 o
0 4 1 202.50 181.27 4.13 o
1 4 1 28.62 30.91 1.33 o
2 4 1 3.09 2.25 0.70 o
3 4 1 27.36 23.91 2.07 o
4 4 1 1.90 0.55 2.23 o
-3 5 1 56.45 60.15 4.72 o
-2 5 1 15.13 13.68 1.67 o
-1 5 1 4.68 8.54 0.98 o
0 5 1 284.79 288.09 5.57 o
1 5 1 4.17 2.76 0.58 o
2 5 1 243.69 234.63 5.55 o
3 5 1 13.83 13.29 1.78 o
4 5 1 53.76 73.52 6.75 o
-3 6 1 9.06 13.48 2.81 o
-2 6 1 93.27 90.42 3.97 o
-1 6 1 196.78 210.29 5.91 o
0 6 1 104.86 90.03 3.72 o
1 6 1 12.72 11.00 1.05 o
2 6 1 27.12 26.37 2.03 o
3 6 1 162.52 161.86 5.99 o
4 6 1 0.29 -2.56 2.81 o
-3 7 1 60.50 70.43 6.37 o
-2 7 1 141.80 154.83 6.95 o
-1 7 1 17.00 12.17 1.64 o
0 7 1 66.54 69.79 3.73 o
1 7 1 20.62 21.50 2.04 o
2 7 1 50.49 55.33 3.93 o
3 7 1 56.14 50.64 3.85 o
4 7 1 8.33 13.90 3.82 o
-3 8 1 272.49 281.03 14.79 o
-2 8 1 8.52 13.86 2.50 o
-1 8 1 208.28 193.90 6.76 o
0 8 1 633.41 610.55 14.33 o
1 8 1 29.95 36.65 3.69 o
2 8 1 0.38 -2.63 2.63 o
3 8 1 2.98 0.20 2.41 o
-3 9 1 2.09 -0.12 5.61 o
-2 9 1 4.65 6.82 2.16 o
-1 9 1 127.67 132.05 7.59 o
0 9 1 46.64 51.88 5.55 o
1 9 1 9.43 8.05 3.43 o
2 9 1 6.08 5.40 2.79 o
3 9 1 0.00 1.66 4.25 o
-3 10 1 2.28 0.97 2.89 o
-2 10 1 6.73 8.24 2.59 o
-1 10 1 43.89 46.29 4.88 o
0 10 1 20.39 20.29 4.08 o
2 10 1 125.06 110.05 9.24 o
3 10 1 2.59 -0.76 4.63 o
-2 11 1 27.31 27.81 4.41 o
-1 11 1 3.96 0.58 3.30 o
2 11 1 0.06 2.00 8.53 o
1 0 2 12.86 14.69 1.08 o
2 0 2 2034.14 2047.88 14.87 o
3 0 2 193.42 224.12 6.20 o
4 0 2 219.11 179.17 10.44 o
1 1 2 97.27 83.91 1.45 o
2 1 2 0.20 -0.39 0.39 o
3 1 2 62.88 70.85 2.74 o
4 1 2 131.38 103.27 6.69 o
0 2 2 379.51 374.95 6.48 o
1 2 2 112.61 105.00 1.91 o
2 2 2 729.85 715.98 5.58 o
3 2 2 3.79 5.10 0.83 o
4 2 2 2.95 3.76 1.77 o
-1 3 2 110.02 111.49 5.79 o
0 3 2 278.82 270.24 3.08 o
1 3 2 0.51 0.10 0.40 o
2 3 2 92.15 99.32 2.08 o
3 3 2 78.00 84.29 2.90 o
4 3 2 7.02 3.35 2.78 o
-2 4 2 46.53 42.84 8.52 o
-1 4 2 1340.25 1492.38 13.14 o
0 4 2 1334.22 1351.13 11.91 o
1 4 2 570.85 617.90 6.69 o
2 4 2 9.00 13.87 1.00 o
3 4 2 15.39 9.70 1.24 o
4 4 2 154.02 176.70 8.83 o
-2 5 2 664.24 731.16 14.96 o
-1 5 2 58.37 53.29 2.05 o
0 5 2 125.18 121.59 3.76 o
1 5 2 1355.93 1343.24 19.24 o
2 5 2 23.35 23.29 1.57 o
3 5 2 616.22 608.47 12.58 o
4 5 2 382.93 425.48 13.80 o
-2 6 2 155.96 171.87 6.22 o
-1 6 2 79.84 69.34 3.59 o
0 6 2 8.41 7.65 1.12 o
1 6 2 355.86 336.19 5.79 o
2 6 2 3.88 2.70 1.14 o
3 6 2 234.42 259.93 7.43 o
4 6 2 35.24 37.65 4.44 o
5 6 2 2.27 1.74 5.26 o
-3 7 2 2.17 -2.65 3.78 o
-2 7 2 31.40 35.71 3.87 o
-1 7 2 9.89 6.50 1.34 o
0 7 2 9.51 9.69 1.69 o
1 7 2 93.27 84.59 3.71 o
2 7 2 0.43 0.10 1.53 o
3 7 2 132.28 157.95 9.52 o
4 7 2 0.91 -0.83 3.74 o
-3 8 2 3.20 -0.08 3.04 o
-2 8 2 2.81 2.65 1.92 o
-1 8 2 103.21 106.12 5.00 o
0 8 2 87.97 95.03 5.03 o
1 8 2 0.78 -1.75 2.04 o
2 8 2 26.19 25.25 3.47 o
3 8 2 10.71 13.46 3.85 o
4 8 2 20.24 20.28 4.48 o
-3 9 2 17.81 8.36 3.36 o
-2 9 2 161.95 168.33 9.09 o
-1 9 2 236.21 233.76 9.31 o
0 9 2 121.99 122.35 6.89 o
1 9 2 331.76 319.53 14.37 o
2 9 2 10.11 11.37 3.12 o
3 9 2 11.06 10.84 5.11 o
-3 10 2 9.22 -3.59 4.48 o
-2 10 2 61.70 58.61 6.62 o
-1 10 2 2.25 0.61 2.37 o
0 10 2 1.67 -1.15 3.17 o
1 10 2 32.71 19.67 7.60 o
3 10 2 0.82 0.98 6.51 o
-2 11 2 7.28 5.02 2.84 o
-1 11 2 17.15 14.96 4.54 o
0 11 2 14.69 12.03 4.51 o
0 12 2 0.21 -0.06 11.36 o
1 1 3 1.07 0.51 0.46 o
2 1 3 119.67 114.49 2.59 o
3 1 3 584.81 614.78 7.08 o
4 1 3 2.30 -1.16 2.02 o
1 2 3 643.85 602.38 8.70 o
2 2 3 721.51 741.18 5.86 o
3 2 3 368.16 351.92 6.21 o
4 2 3 20.37 13.01 1.84 o
5 2 3 16.19 7.37 3.34 o
0 3 3 2065.91 2021.87 21.04 o
1 3 3 847.08 788.35 8.04 o
2 3 3 1.66 2.62 0.55 o
3 3 3 172.90 177.11 4.25 o
4 3 3 449.45 498.95 14.61 o
5 3 3 22.02 8.69 3.39 o
-1 4 3 34.59 38.74 4.85 o
0 4 3 330.93 333.93 5.02 o
1 4 3 180.82 154.90 3.42 o
2 4 3 100.91 100.76 3.35 o
3 4 3 10.88 17.26 1.76 o
4 4 3 59.66 69.77 5.75 o
5 4 3 37.14 28.31 5.41 o
-1 5 3 57.81 72.07 4.87 o
0 5 3 22.86 13.33 1.38 o
1 5 3 0.75 0.65 0.61 o
2 5 3 90.62 79.90 3.03 o
3 5 3 23.20 25.08 2.34 o
4 5 3 10.17 7.01 2.70 o
5 5 3 0.43 -3.22 3.22 o
-2 6 3 5.75 4.43 1.60 o
-1 6 3 74.25 76.19 3.95 o
0 6 3 139.03 141.23 4.57 o
1 6 3 6.26 4.22 1.09 o
2 6 3 1.67 3.22 1.21 o
3 6 3 5.47 6.10 1.55 o
4 6 3 16.14 13.30 2.94 o
-2 7 3 1.08 1.11 2.94 o
-1 7 3 88.40 81.64 4.84 o
0 7 3 1.48 0.35 1.05 o
1 7 3 59.84 66.66 4.08 o
2 7 3 208.41 209.93 9.31 o
3 7 3 151.99 164.86 9.42 o
4 7 3 5.75 -4.25 4.25 o
-2 8 3 0.13 1.15 2.12 o
-1 8 3 219.60 253.56 8.58 o
0 8 3 307.02 314.57 9.16 o
1 8 3 72.87 83.61 5.17 o
2 8 3 290.24 247.92 24.04 o
3 8 3 64.17 70.44 8.62 o
4 8 3 17.77 29.60 7.90 o
-2 9 3 0.35 -3.06 3.06 o
-1 9 3 35.64 35.62 3.79 o
0 9 3 93.94 93.99 6.05 o
1 9 3 28.27 32.77 4.08 o
2 9 3 19.47 14.35 5.65 o
3 9 3 74.59 75.36 11.74 o
-2 10 3 3.00 10.60 4.14 o
-1 10 3 26.60 23.31 3.33 o
0 10 3 18.97 20.63 2.87 o
1 10 3 2.00 2.41 3.94 o
-2 11 3 9.08 15.72 4.32 o
-1 11 3 6.12 0.83 2.80 o
0 11 3 15.22 18.52 4.00 o
1 11 3 37.90 39.36 9.96 o
2 0 4 778.80 808.63 11.12 o
3 0 4 3.90 5.68 1.35 o
4 0 4 306.68 307.14 13.65 o
1 1 4 390.24 384.85 20.05 o
2 1 4 538.11 556.04 6.28 o
3 1 4 53.29 71.12 2.70 o
4 1 4 0.37 0.58 1.43 o
5 1 4 43.54 34.49 6.80 o
1 2 4 1173.82 1218.20 14.43 o
2 2 4 464.74 486.46 5.88 o
3 2 4 229.73 250.61 5.13 o
4 2 4 64.33 76.48 4.04 o
5 2 4 16.37 16.63 3.41 o
1 3 4 324.36 326.51 5.74 o
2 3 4 314.82 329.87 6.07 o
3 3 4 117.04 98.46 4.28 o
4 3 4 11.84 16.33 2.15 o
5 3 4 11.78 9.34 6.58 o
0 4 4 113.27 117.83 6.11 o
1 4 4 14.60 12.62 1.23 o
2 4 4 477.63 497.69 7.94 o
3 4 4 74.87 76.96 4.18 o
4 4 4 111.61 110.90 11.49 o
5 4 4 0.28 -1.88 4.74 o
0 5 4 450.61 488.70 7.35 o
1 5 4 1155.94 1136.08 15.28 o
2 5 4 3.04 0.49 0.93 o
3 5 4 5.37 2.21 1.47 o
4 5 4 3.28 0.40 2.24 o
5 5 4 0.01 -0.50 3.41 o
-1 6 4 456.31 469.36 14.51 o
0 6 4 206.70 202.62 6.67 o
1 6 4 28.94 21.78 2.36 o
2 6 4 16.68 15.39 2.18 o
3 6 4 80.15 84.14 5.21 o
4 6 4 0.89 7.44 3.02 o
-1 7 4 10.60 12.15 3.02 o
0 7 4 98.20 113.93 6.02 o
1 7 4 33.67 30.48 2.71 o
2 7 4 1.91 -0.44 1.82 o
3 7 4 128.78 129.41 11.08 o
4 7 4 0.00 7.29 11.51 o
-1 8 4 30.99 28.11 3.44 o
0 8 4 3.40 4.91 1.91 o
1 8 4 10.38 9.25 2.00 o
2 8 4 4.37 9.36 2.44 o
3 8 4 13.54 0.53 5.03 o
4 8 4 8.06 -5.94 5.94 o
-1 9 4 70.58 72.19 6.38 o
0 9 4 135.06 146.02 7.54 o
1 9 4 37.88 38.78 4.11 o
2 9 4 0.40 8.67 4.15 o
-1 10 4 80.57 88.37 7.55 o
0 10 4 38.65 50.84 5.07 o
1 10 4 3.72 1.60 3.00 o
2 10 4 3.12 2.05 7.78 o
-1 11 4 0.01 -2.30 3.53 o
0 11 4 7.42 6.84 2.85 o
1 11 4 0.00 2.37 4.75 o
2 1 5 6.94 11.24 1.25 o
3 1 5 42.29 43.25 2.27 o
4 1 5 0.42 1.37 1.48 o
5 1 5 0.78 0.61 2.43 o
1 2 5 179.91 140.04 13.56 o
2 2 5 74.96 67.20 2.82 o
3 2 5 0.55 -0.73 1.01 o
4 2 5 4.81 2.28 1.72 o
5 2 5 0.11 5.19 3.02 o
1 3 5 4.58 4.06 1.09 o
2 3 5 19.71 23.37 1.75 o
3 3 5 314.84 344.88 7.45 o
4 3 5 53.92 48.08 3.94 o
5 3 5 7.79 13.10 3.78 o
1 4 5 0.92 0.14 0.89 o
2 4 5 3.48 4.23 1.07 o
3 4 5 16.82 13.61 1.94 o
4 4 5 96.11 111.32 10.33 o
5 4 5 4.24 10.26 4.56 o
0 5 5 0.03 -2.01 2.01 o
1 5 5 75.04 84.62 4.24 o
2 5 5 15.84 22.24 6.65 o
3 5 5 125.12 119.48 10.78 o
4 5 5 1.87 2.77 2.53 o
0 6 5 67.79 80.15 3.83 o
1 6 5 69.01 68.73 4.40 o
2 6 5 128.83 143.68 7.67 o
3 6 5 23.41 17.88 3.38 o
4 6 5 1.25 0.75 3.05 o
0 7 5 23.29 30.14 3.76 o
1 7 5 32.82 35.64 3.19 o
2 7 5 130.21 130.00 6.96 o
3 7 5 11.81 12.15 7.11 o
-1 8 5 300.96 250.40 17.24 o
0 8 5 81.20 104.12 6.57 o
1 8 5 11.65 12.37 2.41 o
2 8 5 7.36 5.57 2.68 o
3 8 5 24.93 27.56 11.56 o
-1 9 5 24.23 28.33 5.20 o
0 9 5 14.89 17.27 3.20 o
1 9 5 11.36 12.50 2.93 o
2 9 5 0.38 0.46 2.65 o
3 9 5 19.03 24.43 10.78 o
-1 10 5 0.08 2.46 2.69 o
0 10 5 5.35 4.20 2.49 o
1 10 5 107.83 126.69 9.43 o
2 10 5 14.83 4.30 5.52 o
-1 11 5 31.70 26.02 5.35 o
0 11 5 4.71 0.35 3.46 o
1 11 5 0.81 4.60 4.85 o
2 0 6 270.57 225.93 18.51 o
3 0 6 385.72 448.87 13.57 o
4 0 6 328.43 340.88 15.33 o
5 0 6 0.07 3.95 3.18 o
2 1 6 8.83 5.14 1.99 o
3 1 6 109.47 113.18 5.86 o
4 1 6 12.80 18.19 2.14 o
5 1 6 3.16 0.22 2.49 o
2 2 6 133.99 134.84 6.11 o
3 2 6 11.37 13.30 1.62 o
4 2 6 25.91 25.92 2.87 o
5 2 6 0.02 -1.45 2.91 o
2 3 6 36.10 35.55 2.92 o
3 3 6 2.11 0.96 1.56 o
4 3 6 0.87 -1.92 1.92 o
5 3 6 22.26 22.15 5.22 o
1 4 6 0.02 0.17 1.62 o
2 4 6 28.97 20.36 3.62 o
3 4 6 65.24 51.10 7.05 o
4 4 6 23.08 26.37 5.77 o
1 5 6 59.02 59.25 7.51 o
2 5 6 285.23 277.86 11.18 o
3 5 6 547.48 646.40 22.18 o
4 5 6 2.68 7.09 2.94 o
1 6 6 19.63 24.36 2.73 o
2 6 6 271.42 305.56 10.38 o
3 6 6 27.45 16.54 3.40 o
4 6 6 25.19 20.24 7.63 o
0 7 6 71.29 73.03 10.76 o
1 7 6 18.71 14.29 3.03 o
2 7 6 43.54 46.55 7.10 o
3 7 6 16.58 8.79 4.39 o
4 7 6 11.44 -1.86 7.40 o
0 8 6 3.15 0.84 1.96 o
1 8 6 47.50 49.92 5.20 o
2 8 6 5.88 3.77 2.38 o
3 8 6 29.20 20.38 11.25 o
0 9 6 136.47 144.45 10.33 o
1 9 6 1.16 1.11 2.73 o
2 9 6 15.44 10.91 3.58 o
3 9 6 0.11 -2.91 5.11 o
0 10 6 2.70 -0.96 3.93 o
1 10 6 23.66 18.87 4.62 o
2 10 6 0.18 0.77 4.34 o
0 11 6 0.05 2.13 4.66 o
3 1 7 4.31 9.91 2.16 o
4 1 7 54.49 61.35 7.61 o
3 2 7 11.47 9.30 2.34 o
4 2 7 62.09 55.59 5.34 o
2 3 7 130.59 134.77 8.23 o
3 3 7 498.95 587.80 23.09 o
4 3 7 75.26 82.35 13.48 o
2 4 7 46.82 41.97 8.10 o
3 4 7 41.27 39.27 9.72 o
4 4 7 67.93 63.23 15.23 o
2 5 7 0.98 -1.98 2.10 o
3 5 7 7.46 4.32 2.41 o
4 5 7 0.31 0.35 3.95 o
1 6 7 6.59 2.52 2.73 o
2 6 7 6.42 6.90 2.26 o
3 6 7 4.54 2.26 3.70 o
4 6 7 0.61 -2.55 4.69 o
1 7 7 157.57 150.22 37.75 o
2 7 7 43.95 35.21 7.93 o
3 7 7 11.42 11.74 5.77 o
1 8 7 57.99 26.31 12.16 o
2 8 7 114.63 131.89 10.85 o
3 8 7 27.02 33.58 9.50 o
1 9 7 29.81 25.24 5.91 o
2 9 7 40.40 42.86 7.85 o
1 10 7 2.14 -2.02 2.99 o
4 0 8 30.52 20.42 4.98 o
4 1 8 56.68 55.98 10.33 o
3 2 8 15.92 17.60 4.37 o
4 2 8 0.24 -3.84 3.84 o
3 3 8 54.07 47.58 15.25 o
4 3 8 17.42 11.43 3.71 o
3 4 8 115.51 77.87 25.59 o
4 4 8 0.48 -0.87 3.41 o
3 5 8 0.11 0.51 3.10 o
4 5 8 0.58 -1.97 3.44 o
2 6 8 49.40 28.82 9.54 o
3 6 8 1.69 1.33 3.85 o
3 7 8 7.12 2.42 3.78 o
2 8 8 10.18 2.48 6.27 o
2 9 8 3.65 2.22 7.00 o
4 3 9 14.06 2.63 10.36 o
4 4 9 10.24 4.20 8.23 o