#------------------------------------------------------------------------------
#$Date: 2022-01-01 06:19:30 +0200 (Sat, 01 Jan 2022) $
#$Revision: 271667 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/89/2108909.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_2108909
_cell_angle_alpha                90.000
_cell_angle_beta                 100.113
_cell_angle_gamma                90.000
_cell_length_a                   5.1439
_cell_length_b                   10.2415
_cell_length_c                   14.0085
_exptl_crystal_F_000             360.00
_reflns_d_resolution_high        0.8391
_cod_data_source_file            xk50860.13GPasup4.hkl
_cod_data_source_block           0.13GPa
_shelx_title                     ' instrument in P21/c No14'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            78.18
_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 2081.26 2026.11 23.26 o
2 0 0 2.56 1.87 1.56 o
1 1 0 6112.74 6226.04 22.98 o
2 1 0 812.03 818.47 13.78 o
0 2 0 600.01 656.52 8.48 o
1 2 0 306.29 292.30 4.48 o
2 2 0 1530.15 1571.16 16.77 o
3 2 0 122.96 105.75 7.23 o
1 3 0 38.04 29.74 1.49 o
2 3 0 84.12 84.51 3.14 o
3 3 0 140.31 143.02 7.29 o
0 4 0 164.27 170.31 5.96 o
1 4 0 228.71 222.44 4.49 o
2 4 0 236.37 232.95 5.71 o
3 4 0 207.77 218.42 8.91 o
1 5 0 558.54 608.94 9.19 o
2 5 0 835.57 860.85 12.07 o
3 5 0 42.48 44.92 4.67 o
4 5 0 2.14 -4.17 7.82 o
0 6 0 767.53 777.57 15.45 o
1 6 0 225.15 228.37 6.17 o
2 6 0 28.38 25.46 2.28 o
3 6 0 35.80 35.91 3.91 o
4 6 0 21.02 14.15 5.61 o
1 7 0 116.91 120.42 6.51 o
2 7 0 0.66 0.23 1.28 o
3 7 0 2.78 0.51 2.13 o
4 7 0 55.41 40.56 10.84 o
0 8 0 38.97 33.29 4.09 o
1 8 0 2.89 4.78 1.84 o
2 8 0 5.95 5.16 1.11 o
3 8 0 5.49 16.56 3.55 o
4 8 0 4.61 2.48 3.65 o
1 9 0 246.57 242.35 11.70 o
2 9 0 10.17 10.41 3.41 o
3 9 0 3.10 5.74 2.26 o
4 9 0 0.00 -0.99 4.43 o
1 10 0 2.02 -0.94 3.30 o
2 10 0 0.43 3.24 2.74 o
3 10 0 2.96 0.97 2.45 o
1 11 0 3.93 8.81 7.41 o
2 11 0 0.30 -3.77 3.77 o
1 1 1 1798.28 1626.76 6.39 o
2 1 1 102.79 98.05 2.67 o
3 1 1 6.44 2.77 0.71 o
-2 2 1 29.16 14.92 7.33 o
-1 2 1 253.64 248.79 6.71 o
0 2 1 2346.47 2391.09 12.76 o
1 2 1 665.51 615.84 4.81 o
2 2 1 211.07 247.06 4.69 o
3 2 1 53.00 51.76 3.01 o
4 2 1 3.75 1.14 2.74 o
-2 3 1 541.98 573.68 14.26 o
-1 3 1 2283.47 2247.79 17.29 o
0 3 1 823.41 754.27 8.04 o
2 3 1 9.46 9.89 0.67 o
3 3 1 7.52 5.95 1.56 o
-3 4 1 12.11 8.91 1.68 o
-2 4 1 37.80 30.21 2.30 o
-1 4 1 695.98 685.43 9.47 o
0 4 1 195.37 189.93 4.39 o
1 4 1 11.28 13.77 0.93 o
2 4 1 8.38 6.41 0.78 o
3 4 1 20.20 17.29 1.57 o
4 4 1 3.38 0.10 2.22 o
-3 5 1 38.25 46.40 5.15 o
-2 5 1 20.70 16.48 1.84 o
-1 5 1 6.03 10.57 0.89 o
0 5 1 298.31 326.95 7.22 o
1 5 1 11.69 9.39 0.82 o
2 5 1 205.52 187.35 6.89 o
3 5 1 11.50 9.32 1.23 o
4 5 1 64.75 92.12 9.98 o
-3 6 1 7.41 7.06 2.40 o
-2 6 1 79.53 77.71 4.40 o
-1 6 1 209.23 229.99 7.45 o
0 6 1 85.11 75.04 3.88 o
1 6 1 16.88 15.85 1.08 o
2 6 1 23.60 20.81 1.92 o
3 6 1 168.61 168.06 7.38 o
4 6 1 2.39 -0.89 4.95 o
-3 7 1 55.84 64.55 7.21 o
-2 7 1 103.21 106.59 6.62 o
-1 7 1 14.61 9.82 1.44 o
0 7 1 67.67 75.51 4.33 o
1 7 1 26.36 27.42 2.63 o
2 7 1 42.66 44.80 3.85 o
3 7 1 58.72 52.64 4.63 o
4 7 1 6.21 7.15 4.06 o
-3 8 1 233.86 247.78 14.62 o
-2 8 1 9.88 15.44 2.37 o
-1 8 1 168.62 158.80 7.05 o
0 8 1 485.40 490.44 15.32 o
1 8 1 16.59 20.27 3.12 o
2 8 1 1.46 -0.27 1.70 o
3 8 1 1.25 -2.10 2.10 o
4 8 1 2.73 9.07 6.11 o
-3 9 1 3.20 8.98 2.03 o
-2 9 1 1.80 4.49 1.96 o
-1 9 1 116.35 121.62 8.51 o
0 9 1 26.30 21.55 3.52 o
1 9 1 5.84 6.98 3.34 o
2 9 1 1.13 0.81 2.12 o
3 9 1 0.46 3.11 2.09 o
-3 10 1 2.51 11.83 4.54 o
-2 10 1 10.31 11.15 2.16 o
-1 10 1 18.97 29.56 4.53 o
0 10 1 13.71 7.62 4.49 o
2 10 1 97.62 102.67 10.25 o
3 10 1 4.71 -1.11 5.20 o
-2 11 1 18.79 23.62 4.87 o
-1 11 1 3.03 3.01 4.30 o
0 11 1 26.74 16.46 8.78 o
2 11 1 0.03 -6.84 14.42 o
-1 12 1 22.32 25.58 5.62 o
1 0 2 12.59 16.85 1.48 o
2 0 2 2029.31 2046.60 17.94 o
3 0 2 206.58 229.90 7.32 o
4 0 2 180.95 173.15 11.71 o
1 1 2 109.61 94.18 1.81 o
2 1 2 0.23 -0.21 0.52 o
3 1 2 51.07 58.70 3.62 o
4 1 2 150.37 119.36 7.56 o
0 2 2 409.06 382.20 7.76 o
1 2 2 110.07 101.27 2.25 o
2 2 2 701.86 702.71 6.67 o
3 2 2 8.73 9.77 0.98 o
4 2 2 0.66 0.88 1.82 o
-1 3 2 156.84 158.57 8.66 o
0 3 2 307.36 300.83 3.88 o
1 3 2 1.62 2.00 0.41 o
2 3 2 95.31 109.20 2.85 o
3 3 2 76.67 76.17 3.48 o
4 3 2 4.97 6.29 2.07 o
-2 4 2 77.61 64.27 8.23 o
-1 4 2 1350.77 1418.34 15.49 o
0 4 2 1298.79 1319.26 14.13 o
1 4 2 614.53 650.42 7.51 o
2 4 2 12.49 15.02 1.14 o
3 4 2 20.51 14.15 1.50 o
4 4 2 117.23 134.78 9.32 o
-2 5 2 702.55 710.25 17.82 o
-1 5 2 38.38 36.38 1.95 o
0 5 2 129.29 119.99 4.27 o
1 5 2 1289.59 1284.41 12.48 o
2 5 2 25.23 27.93 1.97 o
3 5 2 531.24 509.58 12.87 o
4 5 2 374.92 417.17 16.93 o
5 5 2 0.34 9.95 4.13 o
-2 6 2 142.98 140.99 6.45 o
-1 6 2 71.75 65.86 4.20 o
0 6 2 10.86 9.29 1.09 o
1 6 2 292.38 275.68 6.16 o
2 6 2 3.28 0.72 1.15 o
3 6 2 233.35 237.66 8.36 o
4 6 2 28.34 14.27 3.03 o
5 6 2 3.19 -10.37 10.37 o
-3 7 2 5.52 4.83 2.38 o
-2 7 2 28.61 30.62 3.89 o
-1 7 2 10.95 8.76 1.55 o
0 7 2 17.65 11.96 2.07 o
1 7 2 75.10 79.39 4.38 o
2 7 2 0.01 -0.12 1.23 o
3 7 2 124.91 133.09 7.19 o
4 7 2 2.30 4.01 3.64 o
-3 8 2 2.74 -1.50 4.81 o
-2 8 2 0.42 -1.50 2.26 o
-1 8 2 57.24 69.93 4.79 o
0 8 2 69.96 67.98 4.90 o
1 8 2 1.71 0.57 1.87 o
2 8 2 13.66 10.03 1.91 o
3 8 2 12.46 9.49 2.92 o
4 8 2 14.54 3.75 3.95 o
-3 9 2 10.18 13.91 5.11 o
-2 9 2 135.07 138.72 9.95 o
-1 9 2 205.33 202.23 10.16 o
0 9 2 130.04 126.72 8.21 o
1 9 2 251.30 271.67 17.06 o
2 9 2 3.13 -1.09 3.09 o
3 9 2 9.20 9.04 5.21 o
-3 10 2 9.28 6.88 2.78 o
-2 10 2 53.92 54.37 7.09 o
-1 10 2 0.69 1.75 1.95 o
0 10 2 0.26 -1.82 1.82 o
1 10 2 25.91 32.73 14.22 o
2 10 2 25.83 18.30 22.70 o
3 10 2 0.97 -3.58 3.58 o
-2 11 2 3.06 2.27 2.99 o
-1 11 2 5.49 6.19 2.72 o
0 11 2 6.10 10.21 4.43 o
0 12 2 0.01 3.12 14.58 o
1 1 3 1.86 1.21 0.39 o
2 1 3 112.83 114.24 3.12 o
3 1 3 556.37 567.55 8.19 o
4 1 3 1.80 -2.09 2.09 o
1 2 3 624.62 599.11 8.09 o
2 2 3 708.46 724.37 6.96 o
3 2 3 364.88 359.34 7.48 o
4 2 3 15.56 8.50 1.56 o
5 2 3 18.32 5.29 6.40 o
0 3 3 2089.84 2032.56 25.32 o
1 3 3 739.24 731.02 9.28 o
2 3 3 0.33 0.15 0.41 o
3 3 3 150.99 158.09 4.81 o
4 3 3 446.15 457.72 15.94 o
5 3 3 26.37 10.13 4.43 o
-1 4 3 48.61 49.40 6.28 o
0 4 3 323.02 321.20 5.81 o
1 4 3 142.33 134.53 3.96 o
2 4 3 89.43 83.33 3.13 o
3 4 3 2.53 5.98 1.07 o
4 4 3 42.87 45.64 4.92 o
5 4 3 40.60 29.64 7.10 o
-1 5 3 85.26 98.12 6.85 o
0 5 3 9.20 4.59 1.09 o
1 5 3 5.98 4.93 0.91 o
2 5 3 56.34 53.52 3.42 o
3 5 3 11.93 14.64 1.73 o
4 5 3 10.02 3.03 2.19 o
5 5 3 0.48 -3.68 3.68 o
-2 6 3 1.77 -0.43 1.76 o
-1 6 3 62.75 56.85 3.71 o
0 6 3 151.92 159.21 5.71 o
1 6 3 7.13 3.16 1.01 o
2 6 3 1.10 0.80 1.05 o
3 6 3 8.70 8.01 1.62 o
4 6 3 14.20 10.58 3.05 o
-2 7 3 0.92 -0.21 2.16 o
-1 7 3 84.77 80.70 5.59 o
0 7 3 0.22 -0.71 1.12 o
1 7 3 46.90 39.90 3.98 o
2 7 3 196.14 207.39 9.04 o
3 7 3 124.21 138.56 10.15 o
4 7 3 6.68 8.30 4.80 o
-2 8 3 0.31 -1.42 1.42 o
-1 8 3 182.96 195.41 8.81 o
0 8 3 262.10 253.35 9.49 o
1 8 3 63.20 81.18 6.09 o
2 8 3 240.91 232.46 14.85 o
3 8 3 63.27 67.83 10.23 o
4 8 3 16.88 27.25 4.24 o
-2 9 3 1.44 4.24 2.30 o
-1 9 3 25.58 25.14 3.71 o
0 9 3 93.89 93.69 6.76 o
1 9 3 14.75 23.18 3.45 o
2 9 3 24.48 14.93 4.89 o
3 9 3 64.22 83.38 15.78 o
-2 10 3 2.02 2.33 5.80 o
-1 10 3 17.86 13.43 3.60 o
0 10 3 8.31 7.18 2.48 o
1 10 3 5.66 8.89 3.95 o
-2 11 3 6.98 2.42 3.55 o
-1 11 3 5.21 5.42 3.10 o
0 11 3 10.73 10.17 2.46 o
1 11 3 24.36 38.31 8.58 o
0 12 3 11.60 23.31 10.25 o
2 0 4 834.86 862.26 13.58 o
3 0 4 2.84 5.72 1.42 o
4 0 4 249.84 243.03 11.49 o
5 0 4 41.06 26.25 6.63 o
1 1 4 432.30 443.02 19.14 o
2 1 4 443.52 455.53 6.25 o
3 1 4 69.58 91.20 3.56 o
4 1 4 1.14 -1.14 1.14 o
5 1 4 40.87 31.63 5.05 o
1 2 4 1049.93 1095.78 16.30 o
2 2 4 468.63 472.48 7.20 o
3 2 4 229.49 236.95 5.90 o
4 2 4 53.24 59.27 4.01 o
5 2 4 11.70 14.06 3.62 o
1 3 4 301.39 292.39 6.35 o
2 3 4 275.97 282.91 5.89 o
3 3 4 106.54 89.98 4.06 o
4 3 4 18.21 20.22 2.57 o
5 3 4 12.29 13.91 4.31 o
0 4 4 143.74 150.69 8.48 o
1 4 4 9.34 8.49 1.00 o
2 4 4 438.44 461.08 9.41 o
3 4 4 67.79 68.16 5.49 o
4 4 4 112.38 117.49 7.05 o
5 4 4 0.26 -4.15 4.15 o
0 5 4 389.26 420.62 7.91 o
1 5 4 1089.84 1114.09 17.99 o
2 5 4 3.33 1.65 0.97 o
3 5 4 4.78 3.57 1.42 o
4 5 4 0.72 -2.11 3.88 o
5 5 4 0.23 -3.69 3.69 o
-1 6 4 420.87 452.66 21.52 o
0 6 4 186.76 177.50 7.23 o
1 6 4 20.83 11.56 2.14 o
2 6 4 8.28 3.23 1.35 o
3 6 4 92.96 85.64 6.26 o
4 6 4 1.01 1.03 2.87 o
-1 7 4 1.92 5.03 2.23 o
0 7 4 98.51 105.66 6.27 o
1 7 4 39.17 33.26 3.56 o
2 7 4 0.24 -1.84 1.84 o
3 7 4 97.53 109.92 9.27 o
4 7 4 0.60 10.36 8.60 o
-1 8 4 31.19 35.88 4.84 o
0 8 4 5.36 3.38 1.39 o
1 8 4 3.41 1.27 1.29 o
2 8 4 0.89 -0.58 2.53 o
3 8 4 11.84 8.20 3.31 o
4 8 4 10.24 18.07 7.31 o
-1 9 4 62.72 58.21 6.68 o
0 9 4 118.56 129.70 8.23 o
1 9 4 25.77 27.00 4.35 o
2 9 4 0.51 7.32 3.13 o
-2 10 4 0.45 7.99 6.45 o
-1 10 4 79.77 91.39 9.03 o
0 10 4 32.57 30.21 3.88 o
1 10 4 3.15 0.60 2.92 o
2 10 4 5.51 -3.38 8.00 o
-1 11 4 0.03 2.43 4.56 o
0 11 4 6.94 -2.35 2.75 o
1 11 4 0.47 -0.69 4.21 o
2 1 5 8.45 11.14 1.13 o
3 1 5 38.71 40.12 2.48 o
4 1 5 0.04 -0.49 1.03 o
5 1 5 1.75 1.67 3.02 o
1 2 5 208.57 200.39 22.48 o
2 2 5 89.09 81.71 3.89 o
3 2 5 0.22 -0.16 0.70 o
4 2 5 3.22 2.75 1.20 o
5 2 5 0.11 -1.01 3.70 o
1 3 5 4.83 3.60 1.41 o
2 3 5 12.10 16.31 1.60 o
3 3 5 283.43 297.82 8.33 o
4 3 5 42.01 41.94 3.76 o
5 3 5 8.83 13.57 3.65 o
1 4 5 3.45 1.80 1.13 o
2 4 5 3.09 3.32 1.05 o
3 4 5 9.08 6.75 1.72 o
4 4 5 85.85 98.66 6.11 o
5 4 5 3.49 9.60 2.55 o
0 5 5 6.93 9.36 2.80 o
1 5 5 67.08 72.73 4.48 o
2 5 5 19.26 21.56 3.74 o
3 5 5 117.97 111.21 11.28 o
4 5 5 3.52 3.35 1.53 o
0 6 5 80.52 81.84 4.60 o
1 6 5 44.53 47.11 5.06 o
2 6 5 116.07 118.40 12.43 o
3 6 5 26.80 21.82 4.58 o
4 6 5 2.20 0.37 2.57 o
0 7 5 24.08 25.93 3.56 o
1 7 5 20.23 19.40 4.83 o
2 7 5 130.83 105.05 15.93 o
3 7 5 10.20 6.17 7.93 o
4 7 5 10.08 -39.11 39.11 o
-1 8 5 278.37 267.32 23.87 o
0 8 5 56.04 62.99 5.73 o
1 8 5 12.06 9.16 3.17 o
2 8 5 4.69 3.70 2.10 o
3 8 5 12.88 19.52 10.78 o
-1 9 5 15.27 15.13 3.86 o
0 9 5 10.22 9.60 3.62 o
1 9 5 7.37 6.65 2.30 o
2 9 5 0.91 -0.30 2.70 o
3 9 5 10.47 10.52 13.17 o
-1 10 5 0.74 -3.96 3.96 o
0 10 5 2.27 0.62 2.50 o
1 10 5 82.64 75.03 10.49 o
2 10 5 11.74 5.36 4.08 o
-1 11 5 20.77 19.19 5.87 o
0 11 5 4.49 -0.13 3.33 o
1 11 5 0.50 0.57 2.22 o
2 0 6 316.54 296.64 22.56 o
3 0 6 324.39 356.57 13.35 o
4 0 6 330.58 326.71 14.57 o
5 0 6 0.32 -2.77 2.77 o
2 1 6 10.24 7.06 1.78 o
3 1 6 117.32 118.63 5.17 o
4 1 6 6.85 9.73 1.86 o
5 1 6 2.57 8.17 1.84 o
2 2 6 133.14 122.80 6.85 o
3 2 6 10.95 8.26 1.47 o
4 2 6 18.82 22.47 2.89 o
5 2 6 0.03 -0.86 2.16 o
2 3 6 21.87 25.47 2.79 o
3 3 6 1.87 8.41 2.03 o
4 3 6 1.19 1.61 1.63 o
5 3 6 21.17 21.37 3.15 o
1 4 6 1.12 1.75 1.45 o
2 4 6 36.30 24.89 5.14 o
3 4 6 43.22 28.76 6.32 o
4 4 6 15.16 10.95 3.44 o
1 5 6 62.03 54.39 7.33 o
2 5 6 245.11 225.49 13.48 o
3 5 6 487.64 548.88 23.59 o
4 5 6 2.62 0.13 2.62 o
1 6 6 19.13 22.05 3.10 o
2 6 6 249.87 269.15 12.76 o
3 6 6 16.08 17.02 4.21 o
4 6 6 23.27 10.58 5.49 o
0 7 6 75.35 92.10 12.75 o
1 7 6 9.34 7.67 2.52 o
2 7 6 40.53 37.03 7.37 o
3 7 6 14.52 5.77 5.26 o
4 7 6 9.94 0.95 7.87 o
0 8 6 4.43 2.69 1.52 o
1 8 6 28.52 19.45 7.13 o
2 8 6 6.57 5.04 2.31 o
3 8 6 20.24 17.81 8.59 o
0 9 6 130.26 145.17 11.63 o
1 9 6 1.82 4.39 2.69 o
2 9 6 10.15 8.41 2.87 o
3 9 6 0.02 11.07 5.74 o
0 10 6 4.14 4.45 2.47 o
1 10 6 15.52 7.24 3.61 o
2 10 6 0.10 -0.87 3.22 o
0 11 6 0.17 -2.86 6.75 o
1 11 6 1.24 7.70 3.87 o
3 1 7 1.79 8.39 1.46 o
4 1 7 53.88 57.07 4.79 o
5 1 7 0.97 -0.54 2.94 o
3 2 7 4.61 1.45 2.25 o
4 2 7 48.99 50.36 5.05 o
2 3 7 128.78 112.41 21.04 o
3 3 7 480.11 508.07 17.83 o
4 3 7 70.31 97.84 11.97 o
2 4 7 34.06 27.40 5.95 o
3 4 7 31.64 27.92 5.68 o
4 4 7 61.17 58.54 9.56 o
2 5 7 0.04 -0.29 0.90 o
3 5 7 3.64 -0.27 1.47 o
4 5 7 0.35 7.03 2.45 o
1 6 7 5.18 2.70 1.49 o
2 6 7 8.79 4.82 2.12 o
3 6 7 4.73 3.02 2.72 o
4 6 7 0.43 1.94 4.84 o
1 7 7 136.64 130.99 37.44 o
2 7 7 35.16 23.21 9.14 o
3 7 7 11.23 5.31 5.12 o
2 8 7 104.49 77.95 20.88 o
3 8 7 19.54 13.62 6.36 o
1 9 7 26.15 9.72 8.19 o
2 9 7 41.24 34.83 9.97 o
1 10 7 0.45 0.12 3.91 o
4 0 8 24.76 22.73 6.57 o
4 1 8 54.44 65.05 9.20 o
3 2 8 7.39 5.23 2.29 o
4 2 8 0.10 3.21 3.43 o
3 3 8 67.74 76.14 9.87 o
4 3 8 13.72 14.45 4.75 o
3 4 8 108.11 87.69 21.44 o
4 4 8 0.43 0.80 2.34 o
3 5 8 0.65 3.23 3.52 o
4 5 8 0.18 -3.48 3.48 o
3 6 8 0.01 -2.67 2.88 o
2 7 8 32.95 11.98 9.60 o
3 7 8 8.61 4.76 3.78 o
2 8 8 9.63 1.70 6.42 o
3 8 8 12.93 15.18 9.41 o
2 9 8 2.10 7.98 9.79 o
4 4 9 9.36 -2.98 17.62 o