#------------------------------------------------------------------------------
#$Date: 2022-01-01 06:19:30 +0200 (Sat, 01 Jan 2022) $
#$Revision: 271667 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/89/2108912.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_2108912
_cell_angle_alpha                90.000
_cell_angle_beta                 99.365
_cell_angle_gamma                90.000
_cell_length_a                   5.1064
_cell_length_b                   10.1978
_cell_length_c                   13.8671
_exptl_crystal_F_000             360.00
_reflns_d_resolution_high        0.8419
_cod_data_source_file            xk50860.32GPasup7.hkl
_cod_data_source_block           0.32GPa
_shelx_title                     ' instrument in P21/c No14'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            77.20
_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 1961.50 1812.37 29.64 o
1 1 0 5959.10 6282.11 20.43 o
2 1 0 787.49 766.39 11.25 o
0 2 0 549.82 633.59 6.13 o
1 2 0 337.49 303.55 3.35 o
2 2 0 1649.04 1700.98 12.63 o
3 2 0 111.05 87.31 13.66 o
1 3 0 34.13 32.76 1.18 o
2 3 0 78.83 84.50 2.78 o
3 3 0 147.20 156.33 5.77 o
0 4 0 163.89 179.96 4.48 o
1 4 0 257.16 241.62 3.56 o
2 4 0 283.94 273.93 4.03 o
3 4 0 226.39 219.47 6.57 o
1 5 0 632.94 685.75 7.23 o
2 5 0 871.01 888.23 8.95 o
3 5 0 62.57 63.54 4.44 o
0 6 0 876.22 885.77 11.99 o
1 6 0 237.45 237.63 4.72 o
2 6 0 31.05 28.03 2.00 o
3 6 0 49.55 50.91 3.80 o
1 7 0 119.59 124.95 5.05 o
2 7 0 4.17 4.57 2.03 o
3 7 0 6.95 8.28 2.76 o
4 7 0 70.44 64.42 14.45 o
0 8 0 34.97 31.37 3.48 o
1 8 0 1.23 2.29 1.80 o
2 8 0 11.18 9.49 2.33 o
3 8 0 11.62 18.45 3.70 o
4 8 0 9.03 7.36 19.60 o
1 9 0 269.21 263.18 9.07 o
2 9 0 11.45 10.61 2.57 o
3 9 0 1.85 -0.75 2.87 o
4 9 0 0.16 -3.36 22.33 o
1 10 0 1.90 -1.94 3.63 o
2 10 0 1.01 -2.52 2.90 o
3 10 0 1.64 -1.04 3.21 o
1 11 0 3.33 0.38 6.65 o
2 11 0 0.09 0.53 4.05 o
1 1 1 1810.86 1637.29 4.81 o
2 1 1 103.37 108.62 2.09 o
3 1 1 4.29 2.70 1.14 o
-1 2 1 319.15 284.40 6.04 o
0 2 1 2384.43 2370.71 9.16 o
1 2 1 704.41 649.77 3.80 o
2 2 1 219.66 235.05 3.37 o
3 2 1 50.23 46.14 2.23 o
-2 3 1 551.87 615.18 13.70 o
-1 3 1 2414.26 2332.16 12.92 o
0 3 1 844.19 768.09 5.90 o
1 3 1 3.08 4.91 0.50 o
2 3 1 13.55 13.13 0.85 o
3 3 1 13.38 11.46 1.60 o
-2 4 1 37.94 34.97 2.01 o
-1 4 1 729.61 732.75 7.14 o
0 4 1 197.81 193.29 3.24 o
1 4 1 24.67 26.03 1.08 o
2 4 1 5.78 4.37 0.86 o
3 4 1 24.04 24.80 2.04 o
4 4 1 7.03 2.31 3.99 o
-3 5 1 58.85 65.93 5.08 o
-2 5 1 18.33 15.24 1.64 o
-1 5 1 5.43 8.58 1.03 o
0 5 1 301.47 330.74 5.47 o
1 5 1 5.80 4.95 0.76 o
2 5 1 245.92 228.20 4.82 o
3 5 1 11.17 10.25 1.93 o
4 5 1 76.20 88.73 7.65 o
-3 6 1 10.87 10.92 2.69 o
-2 6 1 96.79 92.62 3.58 o
-1 6 1 219.39 229.16 5.52 o
0 6 1 96.81 87.76 3.21 o
1 6 1 12.65 12.29 1.05 o
2 6 1 27.92 24.93 1.86 o
3 6 1 179.15 176.87 5.81 o
4 6 1 0.45 -2.94 3.47 o
-3 7 1 68.80 85.33 7.96 o
-2 7 1 144.83 141.79 6.01 o
-1 7 1 18.16 15.66 1.86 o
0 7 1 70.52 71.32 3.29 o
1 7 1 20.80 22.12 1.94 o
2 7 1 55.39 60.35 3.72 o
3 7 1 59.11 55.59 3.90 o
4 7 1 11.01 28.90 7.15 o
-3 8 1 279.80 298.70 13.23 o
-2 8 1 11.64 13.37 2.38 o
-1 8 1 191.45 186.85 5.90 o
0 8 1 577.02 577.30 12.14 o
1 8 1 27.19 32.72 2.92 o
2 8 1 0.72 -0.05 2.21 o
3 8 1 2.28 -0.10 2.34 o
4 8 1 8.10 16.13 8.52 o
-3 9 1 1.42 0.53 8.07 o
-2 9 1 3.40 1.27 2.42 o
-1 9 1 129.85 141.11 6.97 o
0 9 1 40.78 38.40 4.59 o
1 9 1 7.53 2.90 3.01 o
2 9 1 4.15 5.79 2.76 o
3 9 1 0.01 -3.03 3.03 o
-3 10 1 4.02 0.58 5.13 o
-2 10 1 6.13 2.94 2.95 o
-1 10 1 36.92 39.87 4.47 o
0 10 1 17.64 18.29 4.65 o
1 10 1 0.44 -6.88 8.92 o
2 10 1 122.17 110.80 7.67 o
3 10 1 4.94 1.79 6.00 o
-2 11 1 23.53 19.50 4.18 o
-1 11 1 3.88 8.49 4.14 o
2 11 1 0.01 0.46 9.23 o
1 0 2 13.67 17.08 1.08 o
2 0 2 2062.58 2067.29 12.96 o
3 0 2 198.23 225.21 5.34 o
1 1 2 96.97 87.49 1.28 o
2 1 2 0.15 -0.43 0.43 o
3 1 2 69.27 66.31 2.48 o
4 1 2 138.31 118.24 6.11 o
0 2 2 395.48 384.55 6.19 o
1 2 2 117.53 106.83 1.69 o
2 2 2 739.45 727.39 5.26 o
3 2 2 7.25 7.28 0.82 o
4 2 2 4.15 3.55 2.17 o
-1 3 2 135.96 117.30 9.59 o
0 3 2 308.50 286.33 2.76 o
1 3 2 0.97 1.27 0.44 o
2 3 2 93.87 105.00 2.03 o
3 3 2 78.43 70.97 3.03 o
4 3 2 5.48 3.69 2.64 o
-2 4 2 81.63 64.40 12.19 o
-1 4 2 1384.12 1505.25 13.21 o
0 4 2 1320.72 1397.45 10.55 o
1 4 2 591.35 640.16 5.53 o
2 4 2 10.68 12.40 0.87 o
3 4 2 15.93 12.54 1.60 o
4 4 2 159.45 178.60 8.09 o
-2 5 2 719.64 743.97 13.34 o
-1 5 2 51.78 50.75 1.78 o
0 5 2 125.95 129.54 3.23 o
1 5 2 1378.05 1352.71 9.22 o
2 5 2 25.56 25.10 1.53 o
3 5 2 614.07 602.22 10.05 o
4 5 2 424.29 437.79 12.64 o
-2 6 2 165.63 159.23 6.31 o
-1 6 2 74.32 73.26 3.38 o
0 6 2 9.68 10.20 1.27 o
1 6 2 335.27 323.81 5.06 o
2 6 2 3.26 4.65 1.23 o
3 6 2 245.39 240.55 6.21 o
4 6 2 36.54 31.79 5.52 o
-2 7 2 36.08 39.75 3.59 o
-1 7 2 10.17 9.94 1.72 o
0 7 2 14.77 14.94 1.98 o
1 7 2 87.87 80.56 3.30 o
2 7 2 0.07 -1.85 1.85 o
3 7 2 140.97 141.33 6.29 o
4 7 2 1.44 5.70 4.59 o
-3 8 2 4.42 1.35 5.86 o
-2 8 2 0.07 -0.38 2.45 o
-1 8 2 92.61 97.22 4.43 o
0 8 2 81.67 86.29 4.28 o
1 8 2 1.05 -1.60 2.34 o
2 8 2 22.00 19.94 3.21 o
3 8 2 10.96 5.33 3.30 o
4 8 2 19.22 16.87 5.01 o
-3 9 2 20.42 14.03 6.39 o
-2 9 2 167.24 167.18 8.14 o
-1 9 2 218.23 231.02 8.28 o
0 9 2 120.09 118.15 5.95 o
1 9 2 301.28 284.04 13.80 o
2 9 2 8.81 7.34 4.92 o
3 9 2 13.90 13.87 5.59 o
-3 10 2 11.61 14.91 14.45 o
-2 10 2 59.11 63.00 6.22 o
-1 10 2 1.88 -1.43 3.11 o
0 10 2 1.03 -1.72 3.56 o
1 10 2 33.21 25.30 9.15 o
2 10 2 34.55 24.36 11.99 o
3 10 2 2.21 -6.09 6.09 o
-2 11 2 5.29 2.97 3.31 o
-1 11 2 14.63 17.53 4.00 o
0 11 2 10.81 5.20 4.62 o
0 12 2 0.24 -14.18 14.18 o
1 1 3 1.43 0.89 0.52 o
2 1 3 116.02 121.23 2.38 o
3 1 3 589.66 626.91 6.27 o
4 1 3 1.47 -1.77 1.77 o
1 2 3 637.65 623.42 6.01 o
2 2 3 717.63 770.80 5.15 o
3 2 3 379.13 370.66 5.62 o
4 2 3 15.98 11.11 1.83 o
0 3 3 2084.18 2005.28 18.19 o
1 3 3 806.82 798.99 6.83 o
2 3 3 1.64 2.54 0.72 o
3 3 3 163.62 173.17 3.73 o
4 3 3 504.31 500.79 12.95 o
-1 4 3 32.20 36.06 4.49 o
0 4 3 333.60 334.76 4.33 o
1 4 3 165.28 151.52 3.02 o
2 4 3 105.20 95.50 3.60 o
3 4 3 9.20 13.50 1.62 o
4 4 3 62.22 66.30 5.24 o
5 4 3 50.79 42.74 7.90 o
-1 5 3 70.33 81.53 4.63 o
0 5 3 16.65 11.33 1.16 o
1 5 3 2.71 2.04 0.87 o
2 5 3 79.13 74.26 2.65 o
3 5 3 19.84 19.64 1.88 o
4 5 3 13.32 12.99 3.41 o
5 5 3 0.94 -1.43 8.09 o
-2 6 3 4.20 2.67 5.33 o
-1 6 3 71.73 68.73 3.28 o
0 6 3 150.38 150.56 4.20 o
1 6 3 6.04 5.04 1.20 o
2 6 3 1.82 2.88 1.43 o
3 6 3 6.98 7.67 1.86 o
4 6 3 14.66 12.83 2.93 o
-2 7 3 1.37 1.29 4.97 o
-1 7 3 85.22 80.89 4.24 o
0 7 3 0.39 -0.62 1.35 o
1 7 3 55.20 55.20 3.39 o
2 7 3 207.93 210.35 7.07 o
3 7 3 152.76 159.08 8.35 o
4 7 3 6.44 -0.66 4.20 o
-2 8 3 0.21 1.45 2.48 o
-1 8 3 220.26 240.75 7.42 o
0 8 3 299.01 317.79 8.31 o
1 8 3 71.87 89.16 5.05 o
2 8 3 285.46 255.61 20.76 o
3 8 3 63.92 50.65 7.53 o
4 8 3 16.98 35.03 8.81 o
-2 9 3 0.33 1.69 3.16 o
-1 9 3 32.95 34.34 3.56 o
0 9 3 92.51 94.28 5.53 o
1 9 3 23.39 36.29 4.00 o
2 9 3 18.76 14.46 6.48 o
3 9 3 80.29 79.83 11.26 o
-2 10 3 4.49 -0.08 3.85 o
-1 10 3 27.22 24.09 3.79 o
0 10 3 15.69 14.58 2.78 o
1 10 3 2.15 -0.87 4.58 o
-2 11 3 10.24 11.36 3.96 o
-1 11 3 5.53 1.10 3.85 o
0 11 3 14.81 17.51 4.74 o
1 11 3 33.20 56.39 12.22 o
2 0 4 764.10 829.50 8.62 o
3 0 4 5.87 7.77 1.50 o
4 0 4 328.49 288.04 9.11 o
1 1 4 404.67 425.87 15.76 o
2 1 4 531.26 537.16 5.83 o
4 1 4 0.47 0.50 1.78 o
5 1 4 51.49 47.21 7.55 o
1 2 4 1179.87 1188.37 12.44 o
2 2 4 459.55 482.86 4.91 o
3 2 4 247.26 254.94 4.50 o
4 2 4 67.81 68.72 3.28 o
5 2 4 19.23 19.53 5.14 o
1 3 4 313.51 309.97 4.77 o
2 3 4 306.98 319.81 4.31 o
3 3 4 116.41 98.79 3.18 o
4 3 4 15.94 18.73 2.27 o
5 3 4 11.08 10.01 4.04 o
0 4 4 114.09 121.24 5.39 o
1 4 4 13.55 12.10 1.09 o
2 4 4 477.13 489.97 6.47 o
3 4 4 78.66 96.96 11.10 o
4 4 4 113.28 107.56 5.04 o
5 4 4 0.09 -2.83 4.02 o
0 5 4 439.99 454.03 5.94 o
1 5 4 1118.99 1156.16 12.78 o
2 5 4 2.92 1.01 1.09 o
3 5 4 7.09 3.67 1.74 o
4 5 4 3.73 -0.82 2.73 o
5 5 4 0.01 -1.65 4.26 o
-1 6 4 468.23 449.38 11.97 o
0 6 4 204.17 193.60 5.65 o
1 6 4 22.98 20.29 1.93 o
2 6 4 13.14 11.40 1.62 o
3 6 4 87.00 91.01 4.79 o
4 6 4 1.05 1.00 3.08 o
-1 7 4 9.52 10.09 2.66 o
0 7 4 97.93 113.71 4.97 o
1 7 4 31.57 30.84 2.50 o
2 7 4 1.05 2.81 2.07 o
3 7 4 139.92 142.69 8.19 o
4 7 4 0.39 10.20 6.62 o
-1 8 4 28.28 34.87 4.00 o
0 8 4 3.82 7.53 2.22 o
1 8 4 8.49 4.95 2.16 o
2 8 4 5.71 5.91 2.52 o
3 8 4 12.15 0.10 7.15 o
4 8 4 12.11 2.69 6.09 o
-1 9 4 68.65 72.01 5.82 o
0 9 4 138.11 143.32 6.66 o
1 9 4 32.33 35.99 3.32 o
2 9 4 0.52 -5.28 5.28 o
-1 10 4 82.12 96.44 7.18 o
0 10 4 35.65 43.32 4.26 o
1 10 4 3.53 4.13 3.84 o
2 10 4 3.90 9.86 5.84 o
-1 11 4 0.01 -3.57 3.57 o
0 11 4 6.81 5.23 3.61 o
1 11 4 0.17 -0.18 4.37 o
2 1 5 9.76 10.23 1.07 o
3 1 5 40.40 45.38 2.19 o
4 1 5 0.49 -0.49 1.72 o
5 1 5 0.77 1.30 2.90 o
1 2 5 188.71 174.57 12.83 o
2 2 5 73.58 69.28 2.36 o
3 2 5 0.90 -1.14 1.14 o
4 2 5 3.16 2.01 1.80 o
5 2 5 0.13 6.55 4.35 o
1 3 5 6.29 5.70 1.18 o
2 3 5 21.05 21.88 2.01 o
3 3 5 309.65 329.42 6.22 o
4 3 5 56.10 56.74 3.48 o
5 3 5 6.53 12.71 3.84 o
1 4 5 1.89 1.03 0.94 o
2 4 5 2.20 1.23 1.20 o
3 4 5 12.28 13.93 1.93 o
4 4 5 97.83 113.39 5.26 o
5 4 5 5.07 2.74 4.03 o
0 5 5 4.80 5.96 2.21 o
1 5 5 78.29 81.32 5.09 o
2 5 5 15.15 21.53 4.18 o
3 5 5 127.27 125.66 9.42 o
4 5 5 3.68 0.48 2.40 o
0 6 5 75.33 74.92 3.13 o
1 6 5 60.79 60.56 5.33 o
2 6 5 130.01 131.94 9.56 o
3 6 5 26.30 25.06 3.95 o
4 6 5 2.16 3.26 3.49 o
0 7 5 22.47 29.84 3.48 o
1 7 5 32.22 34.08 3.13 o
2 7 5 131.50 119.58 11.52 o
3 7 5 10.72 4.47 6.49 o
4 7 5 14.38 39.68 18.25 o
0 8 5 78.91 82.68 5.16 o
1 8 5 10.60 8.04 2.45 o
2 8 5 7.17 9.24 2.86 o
3 8 5 20.77 20.48 11.04 o
-1 9 5 20.71 13.80 3.57 o
0 9 5 19.29 18.32 3.41 o
1 9 5 10.32 10.58 2.70 o
2 9 5 0.89 -0.79 2.69 o
3 9 5 12.54 -7.30 14.24 o
-1 10 5 0.24 0.70 4.34 o
0 10 5 4.58 6.14 3.26 o
1 10 5 104.41 119.53 9.05 o
2 10 5 16.43 16.26 5.71 o
-1 11 5 28.34 22.73 5.15 o
0 11 5 6.24 8.36 4.04 o
1 11 5 1.16 -0.41 4.16 o
2 0 6 322.94 313.11 17.83 o
3 0 6 380.76 392.44 9.33 o
4 0 6 338.43 335.13 10.30 o
5 0 6 0.04 0.74 3.34 o
2 1 6 9.89 8.79 1.73 o
3 1 6 116.02 115.24 3.74 o
4 1 6 14.10 20.39 2.27 o
5 1 6 3.37 4.84 2.62 o
2 2 6 132.15 126.22 4.53 o
3 2 6 10.30 13.61 1.68 o
4 2 6 26.04 30.30 2.84 o
5 2 6 0.06 -2.66 2.66 o
2 3 6 32.50 31.64 2.57 o
3 3 6 1.65 6.97 1.78 o
4 3 6 0.88 1.43 2.20 o
5 3 6 22.04 12.99 5.03 o
1 4 6 0.55 0.05 1.91 o
2 4 6 28.14 22.10 3.12 o
3 4 6 63.28 55.23 5.41 o
4 4 6 23.69 22.03 2.83 o
1 5 6 56.01 58.44 7.55 o
2 5 6 268.37 248.32 8.83 o
3 5 6 533.11 557.90 15.65 o
4 5 6 2.12 0.97 2.92 o
1 6 6 20.44 25.53 2.61 o
2 6 6 271.80 285.61 9.49 o
3 6 6 26.52 23.28 5.06 o
4 6 6 25.30 22.57 8.04 o
0 7 6 68.26 63.79 6.08 o
1 7 6 16.85 13.81 2.84 o
2 7 6 45.39 47.27 6.06 o
3 7 6 14.39 5.50 4.84 o
4 7 6 14.78 7.73 5.08 o
0 8 6 4.95 3.10 3.12 o
1 8 6 34.93 32.03 4.27 o
2 8 6 6.12 2.06 2.46 o
3 8 6 25.27 31.79 6.75 o
0 9 6 133.65 134.15 8.15 o
1 9 6 1.09 -1.44 2.78 o
2 9 6 15.21 11.49 3.18 o
3 9 6 0.04 15.53 8.51 o
0 10 6 4.52 -4.24 4.24 o
1 10 6 23.06 17.65 4.23 o
2 10 6 0.16 0.16 3.00 o
0 11 6 0.00 -4.21 4.21 o
3 1 7 4.71 7.61 2.15 o
4 1 7 55.54 62.61 4.06 o
3 2 7 8.94 7.37 2.29 o
4 2 7 62.31 67.51 4.37 o
2 3 7 138.01 144.47 6.64 o
3 3 7 498.49 555.80 12.83 o
4 3 7 78.01 99.76 9.08 o
2 4 7 44.53 43.54 8.83 o
3 4 7 44.24 51.11 7.13 o
4 4 7 76.38 80.91 6.15 o
2 5 7 0.32 0.10 2.08 o
3 5 7 6.77 6.14 2.51 o
4 5 7 0.91 3.40 3.49 o
1 6 7 6.21 2.63 2.87 o
2 6 7 5.62 4.79 2.63 o
3 6 7 5.62 -0.19 3.51 o
4 6 7 0.79 4.30 5.56 o
1 7 7 153.09 181.85 37.81 o
2 7 7 45.51 35.96 10.04 o
3 7 7 11.97 14.48 6.42 o
1 8 7 64.28 38.36 13.04 o
2 8 7 119.34 95.91 16.28 o
3 8 7 24.56 8.71 6.40 o
1 9 7 28.83 24.35 9.39 o
2 9 7 49.18 44.53 7.23 o
1 10 7 0.96 0.82 4.05 o
4 0 8 32.57 24.33 5.46 o
3 1 8 5.87 3.04 4.54 o
4 1 8 60.71 73.28 5.67 o
3 2 8 10.51 6.27 4.25 o
4 2 8 0.95 -3.86 3.86 o
3 3 8 59.51 51.17 12.48 o
4 3 8 15.99 16.38 5.31 o
3 4 8 117.60 104.59 26.81 o
4 4 8 0.23 -5.65 5.65 o
2 5 8 0.36 -3.52 4.08 o
3 5 8 0.04 5.79 3.95 o
4 5 8 0.28 0.29 4.58 o
2 6 8 62.04 30.55 10.66 o
3 6 8 0.70 -1.52 6.02 o
3 7 8 9.90 4.37 5.18 o
2 8 8 10.21 7.27 6.16 o
2 9 8 2.85 -0.75 5.69 o
4 2 9 1.38 -3.41 5.95 o
4 3 9 11.12 2.23 6.43 o
4 4 9 9.74 -0.97 5.00 o
3 5 9 2.20 -0.53 10.93 o
3 6 9 0.12 1.65 11.06 o
3 7 9 5.26 3.25 8.92 o