#------------------------------------------------------------------------------
#$Date: 2022-01-01 06:19:30 +0200 (Sat, 01 Jan 2022) $
#$Revision: 271667 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/89/2108910.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_2108910
_cell_angle_alpha                90.000
_cell_angle_beta                 99.702
_cell_angle_gamma                90.000
_cell_length_a                   5.1216
_cell_length_b                   10.2236
_cell_length_c                   13.9515
_exptl_crystal_F_000             360.00
_reflns_d_resolution_high        0.8393
_cod_data_source_file            xk50860.19GPasup5.hkl
_cod_data_source_block           0.19GPa
_shelx_title                     ' instrument in P21/c No14'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            78.04
_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 1993.44 1686.34 22.48 o
1 1 0 6089.76 5324.15 20.16 o
2 1 0 746.68 697.34 16.82 o
0 2 0 584.68 647.93 13.13 o
1 2 0 308.54 291.81 3.80 o
2 2 0 1564.84 1572.91 13.92 o
1 3 0 33.86 30.96 1.34 o
2 3 0 80.95 84.58 3.20 o
3 3 0 123.62 131.13 5.74 o
0 4 0 159.17 183.48 5.34 o
1 4 0 255.84 231.84 5.37 o
2 4 0 263.37 255.93 4.98 o
3 4 0 214.57 212.94 7.31 o
1 5 0 609.64 635.03 8.04 o
2 5 0 813.20 856.65 10.09 o
3 5 0 53.20 54.61 4.65 o
0 6 0 820.83 881.29 14.35 o
1 6 0 226.25 210.25 8.95 o
2 6 0 34.07 28.38 2.25 o
3 6 0 40.12 38.56 3.74 o
1 7 0 117.08 131.12 6.01 o
2 7 0 1.83 0.16 2.17 o
3 7 0 5.01 6.34 2.43 o
0 8 0 33.96 26.41 3.02 o
1 8 0 1.46 1.65 1.79 o
2 8 0 6.47 3.72 2.10 o
3 8 0 8.81 16.58 4.06 o
1 9 0 238.27 249.46 9.97 o
2 9 0 12.62 12.03 3.16 o
3 9 0 2.67 2.30 3.67 o
1 10 0 1.47 -3.96 3.96 o
2 10 0 1.61 -0.83 2.95 o
3 10 0 2.04 3.28 3.06 o
1 11 0 4.59 -1.32 5.21 o
2 11 0 0.46 4.49 4.50 o
1 1 1 1837.75 1548.51 7.41 o
2 1 1 111.71 100.66 2.31 o
3 1 1 3.95 3.31 1.05 o
-1 2 1 312.51 263.30 6.71 o
0 2 1 2347.73 2170.83 9.73 o
1 2 1 686.13 611.35 4.64 o
2 2 1 202.44 218.37 3.89 o
3 2 1 60.10 51.85 2.69 o
-2 3 1 474.87 544.64 12.36 o
-1 3 1 2251.89 2202.45 14.25 o
0 3 1 835.12 715.53 10.17 o
1 3 1 2.43 4.34 0.49 o
2 3 1 10.24 10.18 0.77 o
3 3 1 11.13 11.34 1.69 o
-2 4 1 36.56 32.15 2.18 o
-1 4 1 695.23 705.86 8.06 o
0 4 1 199.69 180.18 4.34 o
1 4 1 15.30 19.26 1.01 o
2 4 1 7.82 5.13 0.89 o
3 4 1 17.60 18.71 1.89 o
4 4 1 3.18 1.81 2.59 o
-3 5 1 47.54 47.84 4.72 o
-2 5 1 21.11 15.77 1.78 o
-1 5 1 7.01 13.06 1.22 o
0 5 1 297.71 312.04 6.00 o
1 5 1 11.56 9.47 0.97 o
2 5 1 240.64 221.38 5.56 o
3 5 1 11.75 12.12 1.77 o
4 5 1 69.10 82.68 7.66 o
-3 6 1 6.86 5.62 2.27 o
-2 6 1 83.71 83.86 3.89 o
-1 6 1 211.77 227.45 6.28 o
0 6 1 83.40 79.30 3.38 o
1 6 1 15.81 15.99 1.31 o
2 6 1 26.34 24.39 2.09 o
3 6 1 167.82 173.67 6.70 o
4 6 1 1.40 3.59 3.49 o
-3 7 1 55.32 72.57 7.97 o
-2 7 1 119.39 125.78 6.45 o
-1 7 1 14.82 12.10 2.05 o
0 7 1 72.01 69.13 4.98 o
1 7 1 24.72 22.02 1.99 o
2 7 1 44.94 52.88 3.95 o
3 7 1 66.46 52.27 4.76 o
4 7 1 9.28 9.49 5.28 o
-3 8 1 246.01 251.70 14.60 o
-2 8 1 9.66 16.36 2.78 o
-1 8 1 169.80 180.37 6.73 o
0 8 1 501.47 553.75 14.23 o
1 8 1 19.81 21.95 2.63 o
2 8 1 2.31 2.17 2.32 o
3 8 1 1.93 -1.97 2.77 o
4 8 1 4.93 18.69 6.75 o
-3 9 1 2.70 0.27 5.00 o
-2 9 1 2.71 4.13 2.50 o
-1 9 1 129.97 141.70 8.44 o
0 9 1 30.61 27.45 4.85 o
1 9 1 3.70 -2.69 2.69 o
2 9 1 2.71 6.86 2.98 o
3 9 1 0.20 -2.48 3.09 o
-3 10 1 3.38 12.10 4.39 o
-2 10 1 8.14 -0.08 3.27 o
-1 10 1 27.28 23.32 3.98 o
0 10 1 13.55 12.84 3.85 o
1 10 1 0.25 6.99 6.03 o
2 10 1 111.85 97.32 7.91 o
3 10 1 4.80 3.56 4.66 o
-2 11 1 18.41 25.97 4.78 o
-1 11 1 3.17 7.12 4.20 o
2 11 1 0.11 1.08 4.74 o
-1 12 1 22.78 12.62 5.83 o
1 0 2 11.20 16.83 1.25 o
2 0 2 2012.44 1972.22 14.50 o
3 0 2 195.88 216.04 5.90 o
1 1 2 108.84 89.62 1.44 o
2 1 2 0.18 -0.32 0.45 o
3 1 2 63.79 64.41 3.66 o
4 1 2 138.21 106.17 6.19 o
0 2 2 398.55 380.09 6.65 o
1 2 2 117.97 106.14 1.95 o
2 2 2 710.09 692.74 5.90 o
3 2 2 7.75 7.65 0.96 o
4 2 2 3.12 0.47 2.73 o
-1 3 2 147.11 116.95 14.68 o
0 3 2 311.30 295.58 3.25 o
1 3 2 1.37 1.99 0.43 o
2 3 2 91.57 105.29 2.31 o
3 3 2 75.07 65.25 2.57 o
4 3 2 3.83 3.82 2.24 o
-1 4 2 1293.18 1416.64 14.78 o
0 4 2 1254.28 1296.19 11.56 o
1 4 2 578.48 663.38 6.78 o
2 4 2 10.88 13.74 0.98 o
3 4 2 15.42 14.80 1.70 o
4 4 2 140.00 138.61 7.88 o
-2 5 2 618.57 708.01 14.95 o
-1 5 2 36.05 42.42 1.88 o
0 5 2 121.55 123.70 3.51 o
1 5 2 1315.96 1324.67 10.76 o
2 5 2 31.54 28.79 1.78 o
3 5 2 583.72 540.13 10.93 o
4 5 2 405.53 407.12 13.64 o
-2 6 2 137.18 146.09 8.56 o
-1 6 2 64.97 65.68 3.62 o
0 6 2 8.60 9.31 1.25 o
1 6 2 306.67 296.38 5.36 o
2 6 2 1.14 0.31 1.09 o
3 6 2 216.72 212.52 12.79 o
4 6 2 27.95 25.39 4.72 o
-2 7 2 34.28 38.39 4.16 o
-1 7 2 12.21 10.93 1.87 o
0 7 2 15.23 15.05 1.68 o
1 7 2 91.69 74.15 4.02 o
2 7 2 0.06 0.58 1.45 o
3 7 2 126.30 129.30 7.68 o
4 7 2 2.60 3.01 4.36 o
-2 8 2 0.27 -2.23 2.48 o
-1 8 2 79.98 77.64 4.45 o
0 8 2 67.37 79.72 4.82 o
1 8 2 1.09 -1.74 1.89 o
2 8 2 17.50 12.78 2.66 o
3 8 2 11.55 5.49 3.66 o
4 8 2 16.99 27.75 7.38 o
-3 9 2 16.91 21.59 14.84 o
-2 9 2 131.60 153.49 8.96 o
-1 9 2 193.82 222.47 9.47 o
0 9 2 110.98 123.11 7.17 o
1 9 2 264.84 225.34 11.17 o
2 9 2 3.86 6.18 3.67 o
3 9 2 8.06 10.05 3.76 o
-3 10 2 9.01 1.55 11.44 o
-2 10 2 50.61 61.55 7.00 o
-1 10 2 1.09 1.87 3.30 o
0 10 2 1.53 -2.85 2.90 o
1 10 2 22.64 6.05 7.15 o
2 10 2 24.76 10.53 8.96 o
3 10 2 0.96 3.86 5.01 o
-2 11 2 3.46 0.40 4.05 o
-1 11 2 9.88 6.76 3.51 o
0 11 2 10.05 10.91 3.89 o
0 12 2 0.14 8.45 8.35 o
1 1 3 0.83 -0.21 0.59 o
2 1 3 111.99 115.13 2.46 o
3 1 3 589.67 568.98 6.77 o
4 1 3 1.58 -1.84 1.84 o
1 2 3 652.63 591.37 9.96 o
2 2 3 659.28 725.36 5.75 o
3 2 3 372.09 343.51 6.10 o
4 2 3 17.96 15.36 2.41 o
0 3 3 1982.02 1925.47 20.30 o
1 3 3 838.87 740.54 16.22 o
2 3 3 0.51 -0.32 0.65 o
3 3 3 157.29 154.86 3.96 o
4 3 3 489.24 445.71 13.66 o
-1 4 3 29.41 30.95 4.72 o
0 4 3 319.48 326.46 4.97 o
1 4 3 141.01 139.95 6.12 o
2 4 3 98.70 88.91 4.31 o
3 4 3 6.46 7.08 1.39 o
4 4 3 53.01 53.39 5.22 o
-1 5 3 68.94 85.90 5.50 o
0 5 3 14.33 8.90 1.28 o
1 5 3 5.60 3.85 0.80 o
2 5 3 62.81 60.72 3.95 o
3 5 3 17.21 18.31 2.06 o
4 5 3 10.72 4.67 3.47 o
5 5 3 0.24 -0.46 13.76 o
-1 6 3 65.30 61.72 4.73 o
0 6 3 140.22 157.40 4.89 o
1 6 3 3.69 3.60 1.16 o
2 6 3 0.97 0.78 1.27 o
3 6 3 7.24 8.02 2.17 o
4 6 3 13.33 10.13 3.41 o
-2 7 3 0.77 2.36 3.42 o
-1 7 3 75.05 81.63 4.81 o
0 7 3 1.43 -0.28 1.39 o
1 7 3 40.38 47.86 3.55 o
2 7 3 188.36 190.95 7.36 o
3 7 3 124.04 146.95 9.43 o
4 7 3 7.57 3.43 3.69 o
-2 8 3 0.87 -2.68 2.68 o
-1 8 3 201.57 208.73 7.76 o
0 8 3 269.51 284.41 9.16 o
1 8 3 69.98 88.66 6.03 o
2 8 3 231.27 188.77 14.19 o
3 8 3 64.80 66.64 9.24 o
4 8 3 16.05 31.77 9.04 o
-2 9 3 0.21 3.09 2.78 o
-1 9 3 26.10 29.93 3.77 o
0 9 3 92.41 97.35 6.38 o
1 9 3 20.44 27.16 3.62 o
2 9 3 21.93 15.13 4.38 o
3 9 3 69.13 63.15 9.68 o
-2 10 3 4.43 4.20 3.72 o
-1 10 3 18.67 16.01 3.01 o
0 10 3 9.83 9.06 3.01 o
1 10 3 4.95 3.45 4.32 o
3 10 3 1.59 3.15 11.72 o
-2 11 3 8.14 9.74 4.44 o
-1 11 3 4.07 8.35 4.51 o
0 11 3 9.57 3.03 4.04 o
1 11 3 26.47 10.36 6.02 o
2 0 4 756.32 869.58 10.19 o
3 0 4 2.77 2.93 1.53 o
4 0 4 279.10 241.31 9.32 o
1 1 4 346.00 422.47 22.90 o
2 1 4 455.74 517.94 6.37 o
3 1 4 63.88 84.85 3.22 o
4 1 4 0.39 -0.41 1.91 o
5 1 4 41.15 39.96 9.31 o
1 2 4 1036.99 1109.77 13.86 o
2 2 4 442.98 493.10 8.18 o
3 2 4 202.37 243.34 5.26 o
4 2 4 60.42 65.10 3.55 o
5 2 4 11.06 8.90 4.00 o
1 3 4 278.75 302.83 5.50 o
2 3 4 284.30 317.70 5.25 o
3 3 4 110.67 92.48 3.38 o
4 3 4 17.01 18.13 2.16 o
5 3 4 11.33 7.17 4.52 o
0 4 4 112.60 122.56 6.06 o
1 4 4 14.40 10.57 1.21 o
2 4 4 456.97 487.26 11.96 o
3 4 4 72.73 99.41 12.41 o
4 4 4 115.10 105.74 7.04 o
5 4 4 0.44 1.37 3.93 o
0 5 4 345.52 431.33 6.71 o
1 5 4 1088.86 1162.89 15.92 o
2 5 4 5.94 2.98 1.08 o
3 5 4 4.09 1.24 1.58 o
4 5 4 1.79 1.78 2.97 o
5 5 4 0.01 2.08 4.55 o
-1 6 4 364.10 403.91 13.08 o
0 6 4 187.74 182.31 6.25 o
1 6 4 19.51 15.16 2.35 o
2 6 4 10.86 7.12 1.55 o
3 6 4 80.81 71.80 7.53 o
4 6 4 0.60 7.75 4.94 o
-1 7 4 6.77 6.66 2.66 o
0 7 4 89.43 106.74 5.51 o
1 7 4 31.09 34.61 3.03 o
2 7 4 0.13 -0.65 1.97 o
3 7 4 107.77 107.49 6.59 o
4 7 4 0.51 5.98 5.39 o
-1 8 4 28.54 30.51 4.06 o
0 8 4 3.04 7.46 2.05 o
1 8 4 5.14 5.73 2.59 o
2 8 4 2.50 2.37 2.29 o
3 8 4 10.30 3.11 5.23 o
4 8 4 9.65 1.27 9.79 o
-1 9 4 56.78 63.32 6.34 o
0 9 4 118.52 142.33 7.82 o
1 9 4 24.70 30.15 6.83 o
2 9 4 0.78 6.70 3.53 o
-1 10 4 71.30 91.35 8.20 o
0 10 4 34.22 41.99 4.69 o
1 10 4 3.04 6.00 3.72 o
2 10 4 4.09 1.63 4.53 o
-1 11 4 0.15 -3.69 3.71 o
0 11 4 6.45 3.63 3.30 o
1 11 4 0.12 4.82 4.85 o
3 1 5 37.87 46.67 2.50 o
4 1 5 0.11 -0.14 1.75 o
5 1 5 1.37 4.09 2.88 o
1 2 5 139.40 106.11 18.49 o
2 2 5 73.95 77.93 2.94 o
3 2 5 0.18 -0.48 1.11 o
4 2 5 3.64 2.15 1.98 o
5 2 5 0.01 -0.89 3.66 o
1 3 5 4.68 5.14 1.07 o
2 3 5 16.92 15.31 1.41 o
3 3 5 274.72 327.18 7.72 o
4 3 5 53.60 51.53 3.73 o
5 3 5 7.89 8.74 4.43 o
1 4 5 0.93 -0.34 1.02 o
2 4 5 2.38 2.06 1.29 o
3 4 5 12.09 13.12 2.05 o
4 4 5 94.37 110.19 6.03 o
5 4 5 7.75 9.68 4.59 o
0 5 5 4.47 4.36 1.83 o
1 5 5 70.80 78.50 5.15 o
2 5 5 12.06 27.89 6.59 o
3 5 5 115.65 102.44 11.76 o
4 5 5 2.16 4.34 2.33 o
0 6 5 63.15 70.67 3.47 o
1 6 5 45.89 54.36 5.88 o
2 6 5 127.36 144.25 11.67 o
3 6 5 26.06 20.64 3.52 o
4 6 5 1.90 -1.12 3.50 o
0 7 5 17.36 26.01 3.48 o
1 7 5 27.12 30.30 3.51 o
2 7 5 113.52 120.77 13.78 o
3 7 5 9.37 14.75 5.92 o
4 7 5 13.27 -0.10 5.97 o
-1 8 5 224.91 166.18 13.17 o
0 8 5 56.75 73.69 5.13 o
1 8 5 9.21 9.00 2.71 o
2 8 5 4.29 3.09 2.71 o
3 8 5 18.61 33.80 13.07 o
-1 9 5 13.09 11.25 3.54 o
0 9 5 10.64 9.04 3.63 o
1 9 5 8.00 7.84 2.97 o
2 9 5 1.18 -0.41 2.70 o
-1 10 5 0.98 -3.09 3.09 o
0 10 5 5.44 2.71 3.18 o
1 10 5 81.15 110.50 10.55 o
2 10 5 13.22 8.95 4.79 o
-1 11 5 23.79 24.41 5.63 o
0 11 5 5.18 13.47 4.14 o
1 11 5 1.14 5.83 5.94 o
2 0 6 273.09 271.74 21.12 o
3 0 6 305.64 372.80 15.07 o
4 0 6 311.50 350.80 12.50 o
5 0 6 1.68 0.86 5.29 o
2 1 6 7.27 4.05 1.50 o
3 1 6 96.13 108.97 7.20 o
4 1 6 6.73 12.41 2.08 o
5 1 6 3.50 1.72 2.57 o
2 2 6 118.06 122.41 5.07 o
3 2 6 12.23 11.61 1.75 o
4 2 6 23.61 27.70 3.24 o
5 2 6 0.08 2.34 2.71 o
2 3 6 28.65 30.24 2.55 o
3 3 6 2.62 5.02 1.70 o
4 3 6 1.29 3.41 2.23 o
5 3 6 22.82 21.44 5.71 o
1 4 6 0.87 -0.15 1.05 o
2 4 6 34.10 25.37 4.09 o
3 4 6 44.70 35.68 6.10 o
4 4 6 22.58 25.99 3.35 o
1 5 6 47.33 49.33 5.94 o
2 5 6 202.78 233.62 11.38 o
3 5 6 477.01 508.86 57.40 o
4 5 6 5.41 4.79 2.79 o
1 6 6 16.09 19.67 2.79 o
2 6 6 221.03 284.43 11.13 o
3 6 6 15.67 13.75 3.75 o
4 6 6 22.87 15.09 4.52 o
0 7 6 45.90 38.16 6.49 o
1 7 6 12.12 7.75 2.84 o
2 7 6 41.31 43.78 5.26 o
3 7 6 13.00 9.42 5.44 o
4 7 6 9.44 12.19 13.46 o
0 8 6 3.42 4.77 1.85 o
1 8 6 21.46 27.32 5.45 o
2 8 6 4.04 2.36 2.91 o
3 8 6 21.01 9.20 5.04 o
0 9 6 105.61 86.78 12.03 o
1 9 6 2.15 8.84 3.33 o
2 9 6 10.07 7.60 3.28 o
3 9 6 0.00 10.08 12.44 o
0 10 6 1.36 -3.14 4.21 o
1 10 6 16.19 14.90 4.18 o
2 10 6 0.02 0.50 4.04 o
0 11 6 0.02 0.54 4.87 o
1 11 6 0.99 5.44 5.08 o
3 1 7 3.87 7.97 2.10 o
4 1 7 53.31 63.11 4.44 o
5 1 7 0.46 4.98 3.88 o
2 2 7 277.98 186.39 17.68 o
3 2 7 7.30 3.26 1.66 o
4 2 7 49.06 51.49 4.32 o
2 3 7 83.81 103.79 20.31 o
4 3 7 70.78 94.51 7.55 o
2 4 7 37.06 25.71 5.24 o
3 4 7 30.98 44.67 6.71 o
4 4 7 61.26 64.06 8.76 o
1 5 7 11.28 3.70 1.38 o
2 5 7 0.22 -0.60 2.21 o
3 5 7 5.12 3.97 2.87 o
4 5 7 0.19 3.26 3.33 o
1 6 7 5.27 4.47 2.35 o
2 6 7 4.79 7.29 2.88 o
3 6 7 3.31 1.57 3.07 o
4 6 7 1.31 3.52 3.95 o
1 7 7 106.06 86.79 24.74 o
2 7 7 24.50 23.23 6.35 o
3 7 7 11.28 5.53 5.94 o
1 8 7 32.11 15.05 4.40 o
2 8 7 83.76 83.60 14.62 o
3 8 7 16.35 15.86 9.40 o
1 9 7 21.13 13.63 6.92 o
2 9 7 30.95 33.69 8.16 o
1 10 7 0.74 2.82 3.59 o
4 0 8 28.58 21.85 5.36 o
3 1 8 3.21 -2.69 2.69 o
4 1 8 39.58 56.29 5.86 o
3 2 8 11.19 9.87 2.70 o
4 2 8 0.36 3.32 2.97 o
3 3 8 55.38 44.44 11.01 o
4 3 8 12.34 18.81 4.98 o
3 4 8 88.60 67.40 18.94 o
4 4 8 1.45 2.32 3.52 o
2 5 8 0.24 -1.12 2.14 o
3 5 8 0.00 0.72 2.87 o
4 5 8 0.18 1.79 5.29 o
2 6 8 40.29 20.24 4.50 o
3 6 8 0.87 -2.87 3.47 o
2 7 8 27.57 15.43 8.21 o
3 7 8 8.39 10.27 4.66 o
2 8 8 6.57 -1.43 5.35 o
2 9 8 1.80 1.55 5.83 o
4 1 9 0.59 -0.90 4.83 o
4 2 9 0.65 5.77 5.34 o
4 3 9 9.24 9.15 6.14 o
3 4 9 14.95 1.74 12.81 o
4 4 9 9.09 13.48 5.07 o
3 5 9 1.81 -4.21 4.21 o
3 6 9 0.11 1.77 4.52 o
3 7 9 4.57 5.49 4.03 o