#------------------------------------------------------------------------------
#$Date: 2022-01-01 06:19:30 +0200 (Sat, 01 Jan 2022) $
#$Revision: 271667 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/89/2108922.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_2108922
_cell_angle_alpha                90.000
_cell_angle_beta                 99.340
_cell_angle_gamma                90.000
_cell_length_a                   4.9844
_cell_length_b                   10.0930
_cell_length_c                   13.5312
_exptl_crystal_F_000             360.00
_reflns_d_resolution_high        0.8427
_cod_data_source_file            xk50861.27GPasup17.hkl
_cod_data_source_block           1.27GPa
_shelx_title                     ' instrument in P21/c No14'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            70.47
_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 1392.02 1348.77 29.18 o
2 0 0 0.79 -0.60 2.91 o
1 1 0 4965.97 5292.07 39.96 o
2 1 0 592.81 587.41 24.61 o
1 2 0 281.53 307.66 8.71 o
2 2 0 1567.04 1624.64 33.91 o
3 2 0 35.99 31.89 5.86 o
1 3 0 33.52 31.21 2.81 o
2 3 0 49.53 49.15 4.84 o
3 3 0 89.22 76.80 9.86 o
0 4 0 197.27 195.47 12.59 o
1 4 0 235.31 237.27 8.89 o
2 4 0 234.73 225.85 11.08 o
3 4 0 112.24 118.13 13.18 o
1 5 0 606.36 657.46 18.11 o
2 5 0 532.88 615.07 20.43 o
3 5 0 49.56 52.69 10.10 o
4 5 0 0.88 0.08 9.83 o
0 6 0 961.74 1009.83 32.27 o
1 6 0 153.71 157.76 10.86 o
2 6 0 18.93 13.89 5.18 o
3 6 0 68.12 66.53 10.02 o
4 6 0 2.99 -17.63 19.98 o
1 7 0 85.70 80.48 8.67 o
2 7 0 17.09 13.35 7.61 o
3 7 0 16.96 31.08 10.27 o
4 7 0 20.11 13.36 17.25 o
0 8 0 6.53 -2.55 5.79 o
1 8 0 0.34 6.54 5.34 o
2 8 0 23.98 18.66 6.78 o
3 8 0 2.65 -1.39 11.05 o
4 8 0 5.88 -0.65 12.09 o
1 9 0 145.88 207.25 20.37 o
2 9 0 10.49 5.13 6.67 o
3 9 0 2.37 -7.08 7.08 o
0 10 0 40.71 24.23 7.05 o
1 10 0 1.19 -1.90 5.50 o
2 10 0 0.21 -0.98 12.79 o
3 10 0 0.14 6.83 10.87 o
1 11 0 0.49 -9.48 11.47 o
2 11 0 0.47 2.81 8.89 o
1 1 1 1626.28 1413.62 14.94 o
2 1 1 70.14 74.53 4.53 o
3 1 1 3.42 3.76 1.92 o
4 1 1 6.28 -0.93 5.48 o
-2 2 1 10.12 15.31 53.99 o
-1 2 1 281.24 302.61 16.59 o
0 2 1 2146.98 2219.07 26.99 o
1 2 1 690.06 621.28 9.76 o
2 2 1 140.04 144.28 6.99 o
3 2 1 11.83 6.64 3.08 o
4 2 1 3.43 1.89 5.49 o
-2 3 1 402.95 395.95 22.11 o
-1 3 1 2026.89 2162.31 32.88 o
0 3 1 788.91 757.29 15.70 o
1 3 1 5.24 3.41 1.44 o
2 3 1 3.93 1.83 1.90 o
3 3 1 11.91 10.72 5.15 o
4 3 1 198.14 133.05 29.09 o
-3 4 1 5.61 1.87 4.99 o
-2 4 1 23.94 25.42 5.80 o
-1 4 1 755.79 725.84 18.97 o
0 4 1 191.58 187.55 8.78 o
1 4 1 53.16 51.39 3.68 o
2 4 1 0.00 -1.53 1.91 o
3 4 1 14.59 8.00 3.70 o
4 4 1 2.55 -3.77 6.50 o
-3 5 1 58.00 63.81 11.69 o
-2 5 1 8.69 5.57 3.47 o
-1 5 1 2.64 3.39 1.88 o
0 5 1 241.96 246.01 10.23 o
1 5 1 1.18 0.66 1.90 o
2 5 1 187.26 174.85 12.52 o
3 5 1 8.25 3.54 4.86 o
4 5 1 15.89 13.07 13.47 o
-3 6 1 0.99 11.11 6.56 o
-2 6 1 66.89 64.68 8.28 o
-1 6 1 149.56 153.64 12.40 o
0 6 1 109.35 105.47 8.28 o
1 6 1 5.83 4.65 2.04 o
2 6 1 18.78 13.69 3.15 o
3 6 1 78.71 80.33 9.70 o
4 6 1 0.45 6.88 8.51 o
-3 7 1 31.32 29.33 11.95 o
-2 7 1 98.81 116.20 13.91 o
-1 7 1 7.78 -2.47 5.29 o
0 7 1 39.93 39.90 6.26 o
1 7 1 9.06 6.66 5.86 o
2 7 1 43.48 37.64 6.46 o
3 7 1 19.75 20.19 6.42 o
4 7 1 7.01 40.19 20.76 o
-3 8 1 114.22 141.40 24.05 o
-2 8 1 0.14 17.26 5.68 o
-1 8 1 145.47 136.94 12.20 o
0 8 1 502.24 579.45 29.90 o
1 8 1 22.19 22.78 4.67 o
2 8 1 0.01 -2.08 5.42 o
3 8 1 0.05 -0.11 7.43 o
4 8 1 6.19 32.31 17.60 o
-3 9 1 0.18 6.12 16.21 o
-2 9 1 7.75 24.06 9.52 o
-1 9 1 57.00 60.83 11.21 o
0 9 1 36.57 58.69 11.38 o
1 9 1 4.16 -2.10 5.56 o
2 9 1 1.15 1.11 6.16 o
3 9 1 0.15 2.48 9.54 o
-3 10 1 0.01 -1.69 16.61 o
-2 10 1 2.25 -11.10 11.10 o
0 10 1 22.90 39.06 11.55 o
1 10 1 0.17 -13.34 16.44 o
3 10 1 0.72 -10.25 10.25 o
-2 11 1 10.25 24.69 16.86 o
-1 11 1 0.18 -1.45 7.91 o
0 11 1 12.67 21.03 9.69 o
2 11 1 0.06 -13.89 13.89 o
1 0 2 5.06 5.78 1.95 o
2 0 2 1443.70 1622.41 48.70 o
3 0 2 85.76 99.38 10.19 o
4 0 2 102.89 140.59 23.81 o
1 1 2 60.36 55.41 6.60 o
2 1 2 0.02 -1.75 1.75 o
3 1 2 38.16 33.92 3.91 o
4 1 2 63.08 51.83 9.92 o
0 2 2 365.58 344.22 18.32 o
1 2 2 90.52 84.40 4.55 o
2 2 2 498.50 538.28 16.01 o
3 2 2 2.52 -2.46 2.46 o
4 2 2 0.18 -5.52 5.52 o
-1 3 2 62.42 56.18 13.23 o
0 3 2 203.52 208.88 10.06 o
1 3 2 0.40 -0.48 0.92 o
2 3 2 53.42 62.53 4.38 o
3 3 2 34.61 33.72 4.62 o
4 3 2 1.89 3.24 8.24 o
-2 4 2 25.15 15.75 12.65 o
-1 4 2 1202.00 1407.96 40.61 o
0 4 2 1191.07 1260.75 26.93 o
1 4 2 449.69 500.08 12.54 o
2 4 2 2.15 4.11 1.66 o
3 4 2 6.27 1.04 4.07 o
4 4 2 56.35 62.30 13.51 o
5 4 2 4.01 35.21 19.78 o
-2 5 2 436.80 434.48 29.68 o
-1 5 2 66.02 67.33 6.05 o
0 5 2 108.56 96.72 7.57 o
1 5 2 1043.96 1091.44 26.33 o
2 5 2 8.55 7.39 2.09 o
3 5 2 321.70 329.78 30.51 o
4 5 2 142.22 206.86 23.92 o
5 5 2 0.21 5.47 22.85 o
-2 6 2 114.07 109.39 14.75 o
-1 6 2 34.41 42.93 6.52 o
0 6 2 0.36 3.02 2.68 o
1 6 2 303.08 276.67 11.98 o
2 6 2 6.83 3.02 2.86 o
3 6 2 121.16 105.30 13.14 o
4 6 2 24.87 26.28 9.39 o
-2 7 2 11.65 5.93 4.77 o
-1 7 2 0.23 0.05 5.87 o
0 7 2 2.45 5.52 3.94 o
1 7 2 61.63 55.45 7.24 o
2 7 2 0.26 2.95 4.05 o
3 7 2 67.10 74.55 12.37 o
4 7 2 0.03 27.95 17.74 o
-3 8 2 4.73 2.17 11.08 o
-2 8 2 0.99 -6.69 6.69 o
-1 8 2 102.83 117.93 12.87 o
0 8 2 82.54 95.57 11.34 o
1 8 2 3.83 -5.28 5.28 o
2 8 2 18.59 12.20 6.84 o
3 8 2 6.98 10.80 9.09 o
4 8 2 6.85 -5.49 9.59 o
-3 9 2 13.48 -10.29 27.12 o
-2 9 2 97.74 105.50 17.16 o
-1 9 2 179.25 163.88 17.72 o
0 9 2 60.85 62.15 11.38 o
1 9 2 190.03 207.79 37.93 o
2 9 2 6.47 5.62 8.23 o
3 9 2 1.56 -11.59 11.59 o
-3 10 2 0.36 -50.88 50.88 o
-2 10 2 40.34 48.81 16.43 o
-1 10 2 0.89 9.23 7.20 o
0 10 2 0.04 -7.57 7.57 o
1 10 2 18.13 14.29 17.54 o
2 10 2 8.67 18.27 25.54 o
3 10 2 0.24 -15.14 16.09 o
-2 11 2 11.26 10.65 20.10 o
-1 11 2 15.32 19.05 7.74 o
0 11 2 16.26 0.75 8.35 o
1 11 2 11.35 -1.29 18.35 o
1 1 3 3.06 2.04 1.73 o
2 1 3 50.76 47.51 4.13 o
3 1 3 279.04 332.85 17.57 o
4 1 3 0.18 -1.86 4.44 o
5 1 3 3.81 -6.03 12.74 o
1 2 3 425.90 403.48 19.06 o
2 2 3 479.97 482.20 13.37 o
3 2 3 178.35 171.36 10.54 o
4 2 3 8.93 -0.03 3.98 o
5 2 3 6.25 1.16 8.09 o
0 3 3 1485.14 1432.05 39.71 o
1 3 3 597.28 519.17 14.64 o
2 3 3 3.37 4.18 1.73 o
3 3 3 98.91 82.21 8.64 o
4 3 3 154.06 171.72 19.64 o
5 3 3 6.34 8.31 7.10 o
0 4 3 233.01 228.27 14.29 o
1 4 3 130.79 121.89 8.12 o
2 4 3 52.12 47.31 4.77 o
3 4 3 7.38 8.52 3.45 o
4 4 3 18.24 13.82 7.30 o
5 4 3 4.10 -3.15 11.87 o
-1 5 3 20.86 22.47 5.88 o
0 5 3 19.17 17.08 3.13 o
1 5 3 0.83 -2.08 2.08 o
2 5 3 60.02 53.44 5.62 o
3 5 3 24.56 30.10 5.34 o
4 5 3 1.17 -1.72 10.36 o
5 5 3 0.19 39.79 13.21 o
-1 6 3 49.04 48.26 5.95 o
0 6 3 74.31 70.09 8.55 o
1 6 3 0.03 -1.25 3.51 o
2 6 3 0.03 -2.17 2.93 o
3 6 3 3.08 -1.26 4.44 o
4 6 3 6.19 4.68 9.81 o
-2 7 3 1.71 -4.67 11.03 o
-1 7 3 37.96 40.92 9.87 o
0 7 3 0.08 -1.49 4.71 o
1 7 3 41.63 46.48 8.30 o
2 7 3 101.46 89.41 13.90 o
3 7 3 44.81 46.71 10.91 o
4 7 3 2.53 -17.29 20.59 o
-2 8 3 0.01 -16.42 26.51 o
-1 8 3 164.18 176.97 18.56 o
0 8 3 248.39 253.39 21.06 o
1 8 3 26.91 33.33 7.31 o
2 8 3 118.81 101.86 24.32 o
3 8 3 19.68 13.26 12.76 o
4 8 3 3.45 0.04 12.00 o
-2 9 3 2.37 -5.85 19.09 o
-1 9 3 34.79 37.03 9.67 o
0 9 3 27.31 27.67 7.95 o
1 9 3 19.98 23.49 8.51 o
2 9 3 1.01 -0.46 12.04 o
3 9 3 17.42 -3.57 9.34 o
-2 10 3 6.44 -9.50 16.95 o
-1 10 3 28.92 20.94 8.26 o
0 10 3 5.60 28.59 9.83 o
1 10 3 0.08 5.97 7.54 o
2 10 3 0.65 2.68 17.34 o
-2 11 3 2.24 47.56 22.34 o
-1 11 3 0.20 -8.52 9.83 o
0 11 3 4.00 2.23 12.45 o
1 11 3 13.71 21.25 10.62 o
2 0 4 360.69 413.88 42.06 o
3 0 4 0.01 -3.89 4.21 o
4 0 4 110.06 129.99 17.77 o
5 0 4 4.09 8.19 10.55 o
2 1 4 281.97 310.43 22.07 o
3 1 4 11.10 15.34 3.49 o
4 1 4 0.02 -4.46 4.46 o
5 1 4 9.42 13.55 7.78 o
1 2 4 683.35 692.31 52.97 o
2 2 4 240.03 218.55 16.67 o
3 2 4 107.94 110.43 8.51 o
4 2 4 25.69 26.12 6.01 o
5 2 4 1.77 7.77 7.18 o
1 3 4 227.94 228.72 15.19 o
2 3 4 159.81 158.37 12.39 o
3 3 4 42.94 34.45 5.77 o
4 3 4 2.11 -1.77 5.38 o
5 3 4 1.58 22.82 10.27 o
0 4 4 56.82 69.15 23.37 o
1 4 4 5.57 4.72 2.45 o
2 4 4 233.25 221.44 22.90 o
3 4 4 25.12 22.88 5.12 o
4 4 4 17.08 27.42 7.83 o
5 4 4 0.03 -1.12 13.59 o
0 5 4 277.12 297.64 22.69 o
1 5 4 541.54 677.22 27.14 o
2 5 4 0.55 -3.19 3.19 o
3 5 4 4.15 -3.90 3.90 o
4 5 4 0.89 -3.41 6.99 o
0 6 4 111.95 105.16 9.26 o
1 6 4 8.80 6.06 3.59 o
2 6 4 21.96 12.50 4.82 o
3 6 4 22.16 20.74 6.37 o
4 6 4 0.20 1.33 5.55 o
-1 7 4 3.46 8.11 13.57 o
0 7 4 58.67 64.97 11.51 o
1 7 4 5.14 2.74 3.77 o
2 7 4 3.40 -1.54 3.84 o
3 7 4 43.63 31.04 12.98 o
4 7 4 0.75 6.71 35.14 o
-1 8 4 9.73 8.68 4.48 o
1 8 4 13.41 -0.67 6.44 o
2 8 4 4.28 10.74 7.04 o
3 8 4 13.39 0.83 14.66 o
-1 9 4 38.38 45.53 12.78 o
0 9 4 52.77 74.21 14.45 o
1 9 4 22.38 18.94 9.82 o
2 9 4 2.13 -3.14 6.69 o
3 9 4 0.30 -0.46 20.53 o
-1 10 4 16.34 26.27 11.30 o
0 10 4 21.25 19.31 12.06 o
1 10 4 0.02 -5.75 12.96 o
2 10 4 0.48 -0.79 11.24 o
-1 11 4 0.99 9.20 8.35 o
0 11 4 0.00 -1.52 6.96 o
1 11 4 0.01 -13.46 13.46 o
2 1 5 3.47 -1.74 3.37 o
3 1 5 9.35 5.69 4.31 o
4 1 5 0.01 0.98 5.01 o
5 1 5 0.08 -6.52 6.52 o
2 2 5 10.27 7.77 3.31 o
3 2 5 2.15 -1.93 3.32 o
4 2 5 3.64 -3.42 4.97 o
5 2 5 0.06 -4.26 8.24 o
2 3 5 10.65 10.59 4.87 o
3 3 5 98.74 112.08 12.06 o
4 3 5 8.63 12.39 6.42 o
5 3 5 3.36 -1.30 6.42 o
1 4 5 0.89 -3.12 3.12 o
2 4 5 0.21 -3.05 3.05 o
3 4 5 5.61 6.81 5.25 o
4 4 5 23.71 24.43 7.58 o
1 5 5 25.24 24.09 6.00 o
2 5 5 3.95 24.08 12.01 o
3 5 5 27.74 37.47 14.11 o
4 5 5 0.04 7.69 6.28 o
0 6 5 37.13 33.32 12.49 o
1 6 5 33.72 33.37 7.54 o
2 6 5 44.88 33.36 7.87 o
3 6 5 5.44 6.44 6.37 o
4 6 5 0.31 1.43 11.02 o
0 7 5 8.62 15.44 6.09 o
1 7 5 16.98 11.63 5.78 o
2 7 5 41.55 54.95 13.00 o
3 7 5 1.46 -8.89 8.89 o
4 7 5 2.15 1.66 10.17 o
0 8 5 40.99 39.07 9.24 o
1 8 5 2.52 5.65 6.53 o
2 8 5 2.47 5.03 8.00 o
3 8 5 9.74 9.17 14.84 o
0 9 5 10.76 5.61 7.92 o
1 9 5 8.33 6.27 7.37 o
2 9 5 0.67 -4.85 11.31 o
3 9 5 5.12 11.10 26.08 o
0 10 5 3.29 2.32 7.47 o
1 10 5 40.53 42.68 14.96 o
2 10 5 3.57 2.30 11.20 o
0 11 5 0.94 -4.77 9.75 o
1 11 5 1.41 6.43 9.41 o
3 0 6 106.82 117.48 17.29 o
4 0 6 54.24 67.12 19.60 o
5 0 6 0.28 -8.33 13.22 o
3 1 6 32.20 33.89 9.59 o
4 1 6 2.90 0.68 6.29 o
5 1 6 0.67 -8.29 8.29 o
2 2 6 32.66 34.64 10.32 o
3 2 6 3.67 -2.57 4.12 o
4 2 6 3.33 5.81 5.92 o
2 3 6 8.34 6.53 5.47 o
3 3 6 1.07 11.82 5.71 o
4 3 6 0.00 -3.27 5.62 o
2 4 6 5.98 1.59 6.65 o
3 4 6 12.60 10.93 6.80 o
4 4 6 3.57 7.36 4.97 o
2 5 6 69.11 73.15 15.50 o
3 5 6 117.67 165.42 24.66 o
4 5 6 0.01 -2.11 8.70 o
1 6 6 9.24 9.29 7.67 o
2 6 6 85.68 67.29 16.43 o
3 6 6 10.68 3.63 6.39 o
4 6 6 6.16 15.92 14.00 o
1 7 6 10.09 9.02 8.88 o
2 7 6 7.56 4.45 6.61 o
3 7 6 2.78 1.77 14.93 o
1 8 6 16.12 6.24 7.04 o
2 8 6 0.12 -9.08 9.08 o
3 8 6 4.29 7.30 17.17 o
1 9 6 0.00 0.03 6.55 o
2 9 6 3.52 -1.16 7.70 o
1 10 6 7.90 0.77 6.12 o
2 10 6 0.14 -7.33 8.95 o
3 1 7 3.76 -7.59 7.59 o
4 1 7 4.32 14.53 6.19 o
3 2 7 2.23 -2.64 6.12 o
4 2 7 8.99 4.40 10.03 o
3 3 7 80.10 120.20 26.21 o
4 3 7 7.97 10.24 13.28 o
3 4 7 6.19 6.93 7.93 o
4 4 7 4.30 26.41 12.65 o
2 5 7 0.43 -9.29 9.29 o
3 5 7 0.54 -6.58 9.26 o
4 5 7 0.06 5.94 10.72 o
2 6 7 1.54 -7.15 7.79 o
3 6 7 0.85 -2.66 5.49 o
2 7 7 7.50 8.16 11.99 o
3 7 7 2.42 -10.37 12.54 o
2 8 7 20.32 35.84 25.26 o
3 8 7 2.48 -28.23 28.23 o
2 9 7 8.44 6.67 13.75 o
4 3 8 1.50 -12.83 15.32 o
4 4 8 0.13 -5.68 26.63 o