#------------------------------------------------------------------------------
#$Date: 2022-01-01 06:19:30 +0200 (Sat, 01 Jan 2022) $
#$Revision: 271667 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/89/2108919.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_2108919
_cell_angle_alpha                90.000
_cell_angle_beta                 97.943
_cell_angle_gamma                90.000
_cell_length_a                   5.0359
_cell_length_b                   10.1617
_cell_length_c                   13.5366
_exptl_crystal_F_000             360.00
_reflns_d_resolution_high        0.8395
_cod_data_source_file            xk50860.89GPasup14.hkl
_cod_data_source_block           0.89GPa
_shelx_title                     ' instrument in P21/c No14'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            75.92
_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 1698.06 1485.15 48.60 o
2 0 0 4.51 3.95 3.07 o
1 1 0 5764.04 6086.00 23.18 o
2 1 0 711.74 705.14 10.85 o
0 2 0 515.49 573.48 6.75 o
1 2 0 298.08 296.51 3.87 o
2 2 0 1628.62 1768.58 15.19 o
3 2 0 72.17 62.24 6.48 o
1 3 0 34.20 34.26 1.58 o
2 3 0 66.82 67.67 3.01 o
3 3 0 130.28 134.44 6.53 o
0 4 0 178.20 181.95 5.31 o
1 4 0 258.03 243.94 4.16 o
2 4 0 276.54 269.30 5.19 o
3 4 0 201.49 205.84 7.82 o
1 5 0 646.57 704.43 8.42 o
2 5 0 774.63 789.37 9.99 o
3 5 0 78.47 79.56 6.34 o
0 6 0 1011.01 982.62 14.83 o
1 6 0 230.22 222.62 6.06 o
2 6 0 24.43 24.72 2.91 o
3 6 0 64.46 65.14 5.57 o
1 7 0 123.93 118.75 6.06 o
2 7 0 7.32 3.29 3.34 o
3 7 0 14.12 13.89 5.19 o
0 8 0 28.42 22.63 5.40 o
1 8 0 0.03 -3.53 3.53 o
2 8 0 17.20 17.40 4.03 o
3 8 0 10.79 22.20 5.81 o
4 8 0 9.04 2.82 13.54 o
1 9 0 288.59 298.91 11.59 o
2 9 0 10.84 8.11 4.37 o
3 9 0 1.86 -1.95 5.81 o
1 10 0 2.41 -6.11 6.11 o
2 10 0 1.64 3.71 5.45 o
3 10 0 0.17 -5.79 9.20 o
1 11 0 2.46 -14.32 14.32 o
2 11 0 0.01 -3.99 6.57 o
1 1 1 1728.73 1567.13 5.59 o
2 1 1 109.98 107.98 2.45 o
3 1 1 1.71 -1.09 1.57 o
-1 2 1 341.15 301.33 7.54 o
0 2 1 2324.27 2293.65 11.54 o
1 2 1 727.72 641.89 4.35 o
2 2 1 177.13 210.96 3.69 o
3 2 1 35.34 29.36 2.39 o
-2 3 1 471.22 521.53 21.24 o
-1 3 1 2221.51 2242.73 15.01 o
0 3 1 823.39 746.07 7.17 o
1 3 1 5.99 5.79 0.73 o
2 3 1 13.71 12.70 1.33 o
3 3 1 19.47 18.03 2.71 o
4 3 1 367.33 296.83 14.89 o
-2 4 1 40.13 34.18 2.61 o
-1 4 1 731.70 729.55 8.40 o
0 4 1 195.33 189.41 3.76 o
1 4 1 43.59 49.02 1.84 o
2 4 1 2.59 3.01 1.40 o
3 4 1 22.90 22.81 2.69 o
4 4 1 8.55 20.82 6.28 o
-3 5 1 67.65 69.76 7.15 o
-2 5 1 10.41 9.42 2.27 o
-1 5 1 2.01 5.24 1.39 o
0 5 1 250.42 289.90 5.60 o
1 5 1 2.81 0.89 1.16 o
2 5 1 271.76 252.77 7.30 o
3 5 1 8.04 6.57 2.69 o
4 5 1 44.07 46.72 8.34 o
-3 6 1 10.42 12.96 4.65 o
-2 6 1 85.06 88.06 4.40 o
-1 6 1 179.76 201.45 6.23 o
0 6 1 116.50 100.58 4.22 o
1 6 1 7.08 8.51 1.34 o
2 6 1 27.75 29.12 2.84 o
3 6 1 154.40 153.78 6.82 o
4 6 1 0.36 -6.95 10.47 o
-3 7 1 64.19 66.49 9.59 o
-2 7 1 171.00 171.10 8.01 o
-1 7 1 12.31 7.19 2.55 o
0 7 1 61.42 62.54 3.87 o
1 7 1 12.35 15.86 2.78 o
2 7 1 62.78 68.36 5.09 o
3 7 1 41.92 36.03 5.60 o
4 7 1 10.15 14.08 9.98 o
-3 8 1 267.56 307.98 21.01 o
-2 8 1 3.11 12.41 3.99 o
-1 8 1 219.10 198.90 7.50 o
0 8 1 689.87 699.10 15.69 o
1 8 1 39.74 53.71 5.24 o
2 8 1 0.24 3.23 4.94 o
3 8 1 2.30 2.99 4.76 o
4 8 1 9.23 16.56 11.78 o
-3 9 1 0.00 8.87 7.51 o
-2 9 1 10.94 16.69 4.67 o
-1 9 1 119.85 125.47 8.32 o
0 9 1 62.28 58.38 7.29 o
1 9 1 16.62 22.33 6.26 o
2 9 1 11.83 7.29 4.67 o
3 9 1 0.13 -5.33 5.33 o
-3 10 1 0.94 -4.47 8.59 o
-2 10 1 3.52 2.68 4.88 o
-1 10 1 59.92 68.38 7.01 o
0 10 1 25.60 23.68 7.07 o
1 10 1 0.56 0.06 22.23 o
2 10 1 126.17 123.92 12.29 o
3 10 1 2.74 -10.53 10.53 o
-2 11 1 27.15 24.03 7.01 o
-1 11 1 6.12 10.67 7.46 o
0 11 1 35.51 20.26 15.99 o
2 11 1 0.13 -5.57 16.56 o
1 0 2 8.36 11.55 1.20 o
2 0 2 2068.70 2125.84 15.54 o
3 0 2 163.96 198.70 6.05 o
4 0 2 273.41 250.94 17.49 o
1 1 2 86.52 74.43 1.95 o
2 1 2 0.58 -0.80 0.80 o
3 1 2 85.97 84.18 4.83 o
4 1 2 121.88 113.44 8.41 o
0 2 2 375.31 345.56 8.19 o
1 2 2 125.22 108.82 2.08 o
2 2 2 696.43 733.65 6.25 o
3 2 2 1.11 0.65 1.48 o
4 2 2 1.91 -3.94 3.94 o
-1 3 2 94.63 88.00 10.09 o
0 3 2 252.93 237.37 3.64 o
1 3 2 0.05 -0.38 0.75 o
2 3 2 87.43 94.48 2.38 o
3 3 2 88.55 78.41 3.27 o
4 3 2 7.04 6.17 4.29 o
-1 4 2 1368.98 1492.24 18.84 o
0 4 2 1290.88 1334.04 12.07 o
1 4 2 529.75 600.64 6.14 o
2 4 2 7.19 9.40 1.28 o
3 4 2 15.94 8.69 2.32 o
4 4 2 155.01 173.31 9.83 o
-2 5 2 580.49 647.17 16.30 o
-1 5 2 64.29 62.30 2.49 o
0 5 2 124.76 123.75 4.09 o
1 5 2 1376.64 1325.27 10.73 o
2 5 2 18.02 19.06 1.92 o
3 5 2 665.14 640.22 13.21 o
4 5 2 372.25 423.51 23.15 o
-2 6 2 150.34 158.12 7.54 o
-1 6 2 57.19 65.06 4.45 o
0 6 2 10.83 12.92 2.04 o
1 6 2 380.26 350.33 5.92 o
2 6 2 4.92 5.92 2.22 o
3 6 2 233.08 228.95 13.53 o
4 6 2 49.67 34.71 12.43 o
-2 7 2 25.98 29.14 4.27 o
-1 7 2 5.99 3.74 2.52 o
0 7 2 6.17 6.31 2.62 o
1 7 2 97.50 96.32 4.38 o
2 7 2 2.35 -2.90 2.90 o
3 7 2 141.15 126.39 17.32 o
4 7 2 1.56 -6.49 8.14 o
-2 8 2 0.74 -3.39 4.41 o
-1 8 2 129.17 128.74 6.29 o
0 8 2 96.40 109.66 6.02 o
1 8 2 2.39 -4.42 4.42 o
2 8 2 24.60 22.03 5.23 o
3 8 2 2.74 -0.32 5.92 o
4 8 2 11.55 -5.13 12.09 o
-2 9 2 168.55 171.83 10.13 o
-1 9 2 221.42 226.70 9.99 o
0 9 2 102.08 104.94 7.17 o
1 9 2 362.55 399.29 19.82 o
2 9 2 12.55 12.76 6.65 o
3 9 2 14.60 10.51 8.46 o
-2 10 2 66.90 65.15 8.32 o
-1 10 2 2.18 -0.78 5.36 o
0 10 2 3.98 -5.93 5.93 o
1 10 2 30.90 29.86 13.50 o
2 10 2 49.34 57.75 27.58 o
3 10 2 0.16 -3.19 10.95 o
-2 11 2 7.57 11.04 6.72 o
-1 11 2 23.52 28.10 6.83 o
0 11 2 20.44 44.20 9.29 o
0 12 2 0.00 -9.21 23.17 o
1 1 3 1.97 1.25 1.07 o
2 1 3 111.29 107.73 2.65 o
3 1 3 549.67 614.91 7.44 o
4 1 3 1.53 -3.20 3.20 o
1 2 3 635.71 581.49 7.23 o
2 2 3 704.17 752.42 6.07 o
3 2 3 376.73 359.78 6.74 o
4 2 3 17.92 14.62 3.37 o
0 3 3 1933.52 1895.85 21.09 o
1 3 3 821.19 762.29 8.04 o
2 3 3 4.72 5.29 1.21 o
3 3 3 172.29 176.75 5.63 o
4 3 3 484.58 527.87 15.18 o
0 4 3 313.24 305.70 5.52 o
1 4 3 196.06 170.02 4.21 o
2 4 3 107.76 95.33 3.08 o
3 4 3 16.18 20.43 2.76 o
4 4 3 60.04 63.86 8.06 o
5 4 3 40.65 25.18 13.43 o
-1 5 3 49.14 53.92 5.01 o
0 5 3 27.44 21.84 2.19 o
1 5 3 1.10 2.66 1.37 o
2 5 3 96.02 88.39 3.71 o
3 5 3 24.45 31.38 3.46 o
4 5 3 9.78 2.32 5.12 o
5 5 3 0.95 1.31 8.65 o
-1 6 3 84.16 74.08 3.50 o
0 6 3 126.25 120.44 4.61 o
1 6 3 5.48 4.85 2.28 o
2 6 3 2.19 0.70 2.26 o
3 6 3 3.15 8.04 3.41 o
4 6 3 13.93 5.13 5.09 o
-2 7 3 3.14 7.06 6.74 o
-1 7 3 59.81 65.91 5.25 o
0 7 3 2.81 2.05 2.56 o
1 7 3 65.59 70.82 4.76 o
2 7 3 224.09 220.81 12.58 o
3 7 3 141.23 107.86 19.47 o
4 7 3 3.27 -0.30 7.70 o
-2 8 3 0.30 -4.57 7.71 o
-1 8 3 217.06 231.06 9.91 o
0 8 3 306.66 334.14 11.02 o
1 8 3 70.52 91.20 6.18 o
2 8 3 309.70 301.87 17.06 o
3 8 3 63.43 24.44 9.57 o
4 8 3 12.92 0.50 8.53 o
-2 9 3 0.07 -6.00 6.00 o
-1 9 3 38.49 37.48 4.96 o
0 9 3 77.42 78.89 6.46 o
1 9 3 31.41 35.60 6.31 o
2 9 3 10.38 7.47 9.69 o
3 9 3 89.17 63.50 18.46 o
-2 10 3 6.23 4.30 8.57 o
-1 10 3 26.88 20.77 5.72 o
0 10 3 20.42 18.37 9.24 o
1 10 3 0.36 -5.83 6.95 o
-2 11 3 8.78 11.97 9.41 o
-1 11 3 2.93 -1.33 10.85 o
0 11 3 13.50 18.14 8.31 o
1 11 3 34.89 27.57 17.19 o
2 0 4 637.61 707.76 11.89 o
3 0 4 3.52 3.52 2.62 o
4 0 4 352.89 343.95 13.96 o
5 0 4 44.91 20.22 14.72 o
1 1 4 368.33 329.07 11.37 o
2 1 4 560.91 546.70 6.81 o
3 1 4 34.74 49.47 2.79 o
4 1 4 0.07 -0.30 3.67 o
5 1 4 44.18 34.89 9.20 o
1 2 4 1193.65 1263.93 16.75 o
2 2 4 470.84 465.36 6.80 o
3 2 4 228.18 259.17 5.90 o
4 2 4 69.63 84.81 6.06 o
5 2 4 15.35 28.85 7.01 o
1 3 4 316.27 316.00 6.38 o
2 3 4 293.48 345.79 5.64 o
3 3 4 111.86 93.51 5.82 o
4 3 4 12.20 22.35 3.70 o
5 3 4 9.36 7.08 6.36 o
0 4 4 80.79 77.14 5.84 o
1 4 4 11.97 11.01 1.83 o
2 4 4 481.89 471.88 7.71 o
3 4 4 77.02 81.94 4.87 o
4 4 4 88.45 90.83 11.56 o
5 4 4 0.37 3.43 6.67 o
0 5 4 383.82 424.56 7.57 o
1 5 4 1040.18 1046.75 13.06 o
2 5 4 2.71 1.78 1.84 o
3 5 4 11.45 8.06 3.07 o
4 5 4 5.04 -3.73 4.37 o
5 5 4 0.08 -13.20 14.15 o
-1 6 4 389.39 338.00 27.80 o
0 6 4 182.49 175.72 6.61 o
1 6 4 23.02 16.77 2.47 o
2 6 4 22.07 20.43 2.92 o
3 6 4 70.53 56.93 12.05 o
4 6 4 0.88 -5.52 5.52 o
-1 7 4 8.57 13.79 4.40 o
0 7 4 80.91 101.65 6.40 o
1 7 4 20.46 18.30 3.58 o
2 7 4 3.07 -0.15 3.76 o
3 7 4 143.63 119.92 22.53 o
-1 8 4 17.85 15.82 4.13 o
0 8 4 4.09 12.98 4.25 o
1 8 4 14.14 13.46 3.69 o
2 8 4 6.75 10.26 4.49 o
3 8 4 15.82 4.05 8.42 o
4 8 4 10.47 13.61 17.82 o
-1 9 4 77.15 78.84 8.82 o
0 9 4 124.42 136.28 8.90 o
1 9 4 39.30 37.85 5.76 o
2 9 4 0.57 -6.20 7.18 o
-1 10 4 55.43 70.90 8.51 o
0 10 4 32.60 34.26 6.29 o
1 10 4 4.51 9.76 6.12 o
2 10 4 1.75 -0.84 9.63 o
-1 11 4 0.85 11.98 6.50 o
0 11 4 7.32 11.76 6.22 o
1 11 4 0.12 4.72 8.11 o
2 1 5 6.17 11.20 2.10 o
3 1 5 29.78 31.85 3.42 o
4 1 5 0.81 0.74 3.00 o
5 1 5 1.28 -2.63 4.60 o
2 2 5 52.82 50.99 3.19 o
3 2 5 1.35 1.26 2.15 o
4 2 5 4.43 2.80 3.39 o
5 2 5 0.54 -1.17 5.69 o
1 3 5 1.31 2.40 2.27 o
2 3 5 20.96 20.94 2.62 o
3 3 5 317.05 360.82 9.35 o
4 3 5 45.81 50.19 5.82 o
5 3 5 5.55 3.16 7.02 o
1 4 5 2.06 1.31 2.34 o
2 4 5 4.16 3.18 1.81 o
3 4 5 14.25 18.44 3.11 o
4 4 5 97.58 93.77 9.89 o
5 4 5 4.11 -5.22 6.88 o
1 5 5 76.53 82.66 4.34 o
3 5 5 96.06 79.48 10.94 o
4 5 5 0.64 -0.77 4.29 o
0 6 5 49.51 50.23 3.60 o
1 6 5 68.35 67.96 5.65 o
2 6 5 107.67 118.69 7.79 o
3 6 5 18.53 2.48 4.29 o
4 6 5 1.21 0.21 6.09 o
0 7 5 24.47 25.36 4.39 o
1 7 5 39.47 39.25 4.48 o
2 7 5 114.13 102.40 9.59 o
4 7 5 14.72 -24.59 24.59 o
0 8 5 92.53 105.91 7.43 o
1 8 5 6.83 0.72 3.99 o
2 8 5 7.80 10.03 4.67 o
3 8 5 32.49 20.04 10.37 o
0 9 5 14.34 13.37 5.10 o
1 9 5 16.48 14.12 5.27 o
2 9 5 0.09 -5.19 5.19 o
3 9 5 16.42 0.43 16.10 o
-1 10 5 0.02 13.33 17.27 o
0 10 5 5.26 11.34 5.98 o
1 10 5 91.31 105.30 13.53 o
2 10 5 13.05 -9.15 11.09 o
0 11 5 3.10 1.07 5.92 o
1 11 5 0.56 2.17 6.80 o
2 0 6 226.22 199.63 33.01 o
3 0 6 383.42 457.43 14.44 o
4 0 6 291.92 320.84 14.34 o
5 0 6 0.06 -3.35 6.94 o
2 1 6 8.44 4.24 2.63 o
3 1 6 92.30 95.59 6.98 o
4 1 6 16.24 26.53 4.56 o
5 1 6 2.91 0.87 4.40 o
2 2 6 119.23 122.83 9.19 o
3 2 6 10.56 11.71 2.74 o
4 2 6 17.40 16.59 3.90 o
5 2 6 0.01 -0.85 5.10 o
2 3 6 22.27 18.63 3.33 o
3 3 6 1.65 3.37 3.15 o
4 3 6 0.55 -2.29 3.96 o
5 3 6 19.44 16.73 9.49 o
2 4 6 13.76 14.93 3.63 o
3 4 6 70.05 46.58 9.16 o
4 4 6 18.34 20.18 4.65 o
1 5 6 46.22 49.09 4.53 o
2 5 6 241.88 286.49 13.97 o
3 5 6 481.85 603.70 30.69 o
4 5 6 0.47 -1.00 4.68 o
1 6 6 25.11 33.15 8.72 o
2 6 6 258.40 283.25 16.03 o
3 6 6 33.15 24.72 6.57 o
4 6 6 24.43 4.11 11.62 o
1 7 6 19.72 17.19 4.80 o
2 7 6 36.34 50.95 7.10 o
3 7 6 15.40 10.53 9.29 o
4 7 6 14.56 31.09 27.73 o
0 8 6 2.96 -4.38 9.57 o
1 8 6 37.04 42.45 6.85 o
2 8 6 1.52 -3.92 4.34 o
3 8 6 25.97 12.34 8.97 o
0 9 6 92.83 75.53 14.28 o
1 9 6 0.39 1.28 5.17 o
2 9 6 12.73 2.68 4.93 o
0 10 6 0.45 7.78 8.24 o
1 10 6 19.92 22.39 7.11 o
2 10 6 0.29 -5.69 5.69 o
0 11 6 0.01 5.09 10.34 o
3 1 7 1.13 1.09 6.15 o
4 1 7 47.36 48.45 8.66 o
3 2 7 5.93 7.34 4.09 o
4 2 7 53.18 54.22 7.50 o
2 3 7 78.14 57.54 6.24 o
4 3 7 67.46 93.55 13.81 o
2 4 7 50.45 47.95 6.41 o
3 4 7 39.56 28.17 8.86 o
4 4 7 51.98 54.01 14.27 o
2 5 7 2.91 -0.02 3.75 o
3 5 7 7.47 5.51 5.10 o
4 5 7 1.42 0.27 6.34 o
2 6 7 2.13 3.94 3.95 o
3 6 7 3.78 3.60 6.63 o
4 6 7 0.32 -4.47 9.76 o
1 7 7 124.03 98.60 20.51 o
2 7 7 31.02 38.58 11.74 o
3 7 7 4.96 5.87 8.08 o
1 8 7 34.91 17.28 8.64 o
2 8 7 86.48 62.60 13.52 o
3 8 7 20.25 25.50 13.40 o
1 9 7 20.09 4.11 7.86 o
2 9 7 37.62 31.06 8.39 o
1 10 7 0.29 3.96 9.98 o
4 0 8 33.08 29.04 15.71 o
4 1 8 53.07 76.82 13.16 o
4 2 8 0.20 0.84 8.58 o
3 3 8 36.78 28.51 7.60 o
4 3 8 12.40 16.40 7.42 o
3 4 8 74.90 57.84 13.76 o
4 4 8 0.03 -0.91 7.18 o
3 5 8 0.73 -0.13 5.46 o
4 5 8 0.88 -5.62 12.37 o
3 6 8 0.56 -1.50 6.80 o
3 7 8 4.55 10.34 7.87 o
2 8 8 6.99 -0.14 10.05 o
2 9 8 4.11 2.70 12.09 o