#------------------------------------------------------------------------------
#$Date: 2022-11-10 04:38:44 +0200 (Thu, 10 Nov 2022) $
#$Revision: 279168 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/90/2109087.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_2109087
_cell_angle_alpha                90.000
_cell_angle_beta                 102.262
_cell_angle_gamma                90.000
_cell_length_a                   5.5767
_cell_length_b                   9.7073
_cell_length_c                   6.8424
_exptl_crystal_F_000             280.00
_reflns_d_resolution_high        0.7889
_cod_data_source_file            aw5073MIE_1.88GPasup12.hkl
_cod_data_source_block           MIE_1.88GPa
_shelx_title                     ' MIE_188GPa in P2(1)/n'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            115.78
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 3 0 46.01 52.18 1.60 o
2 3 0 1660.48 1592.77 17.93 o
2 4 0 1250.99 1304.71 19.69 o
1 5 0 0.02 3.94 0.97 o
2 5 0 1359.32 1334.94 10.37 o
2 6 0 1630.89 1598.16 11.21 o
3 6 0 4306.16 4144.84 20.85 o
1 7 0 15.40 29.69 10.05 o
2 7 0 587.93 591.00 9.01 o
3 7 0 190.64 183.81 4.90 o
1 8 0 1100.50 1004.40 41.07 o
2 8 0 3174.08 2926.35 71.65 o
3 8 0 755.35 764.51 11.45 o
2 9 0 2.09 2.82 1.01 o
3 9 0 643.35 666.56 7.69 o
2 10 0 2162.27 2214.31 45.72 o
3 10 0 36.12 33.73 2.14 o
2 11 0 0.08 23.89 18.21 o
-1 1 1 1732.42 1693.50 17.87 o
-2 3 1 3359.52 3486.77 12.42 o
-1 3 1 4739.10 3375.67 18.69 o
0 3 1 1476.42 1534.39 9.52 o
1 3 1 1171.54 1249.97 7.63 o
-1 4 1 609.38 584.67 10.38 o
1 4 1 1405.50 1426.53 12.26 o
2 4 1 12693.00 12210.85 60.12 o
-2 5 1 0.63 7.97 2.52 o
-1 5 1 2461.81 2417.97 17.60 o
0 5 1 23.29 22.86 2.12 o
1 5 1 343.46 362.58 4.63 o
2 5 1 27.47 27.93 0.94 o
-3 6 1 298.63 295.90 6.44 o
-2 6 1 4739.96 4751.73 34.06 o
-1 6 1 991.26 951.97 6.38 o
1 6 1 1533.25 1483.17 29.06 o
2 6 1 6939.44 7103.86 42.55 o
-3 7 1 1530.29 1367.66 68.35 o
-2 7 1 1350.11 1315.15 12.40 o
-1 7 1 1261.44 1264.99 13.52 o
1 7 1 201.81 202.46 2.72 o
2 7 1 5.94 7.12 0.91 o
3 7 1 48.87 49.79 2.21 o
-3 8 1 1522.81 1394.01 10.98 o
-2 8 1 731.97 708.89 8.18 o
-1 8 1 3868.74 3087.33 146.15 o
1 8 1 4311.35 4489.23 25.71 o
2 8 1 1258.42 1243.79 9.88 o
3 8 1 2291.10 2292.58 39.91 o
-3 9 1 185.58 194.48 3.99 o
-2 9 1 1063.63 1080.05 10.87 o
1 9 1 13.71 13.87 3.54 o
2 9 1 29.59 38.24 8.34 o
3 9 1 102.58 107.06 5.08 o
-3 10 1 872.30 823.09 12.60 o
-2 10 1 68.54 70.62 2.70 o
2 10 1 38.02 51.34 3.81 o
3 10 1 1695.84 1669.89 47.27 o
-3 11 1 126.07 169.34 10.96 o
2 11 1 0.59 2.19 4.40 o
0 1 2 1699.20 1809.37 10.24 o
-2 2 2 2674.40 2536.78 12.49 o
-1 2 2 4348.81 4903.29 22.28 o
0 2 2 7766.16 7988.57 195.59 o
1 2 2 4038.56 4275.93 18.26 o
-2 3 2 7195.63 7256.02 28.11 o
-1 3 2 2306.43 2324.00 22.89 o
0 3 2 3840.88 4079.81 45.39 o
1 3 2 1084.70 1099.60 11.43 o
-2 4 2 665.70 678.51 5.07 o
-1 4 2 5884.02 6002.78 36.88 o
0 4 2 564.38 551.85 4.71 o
2 4 2 391.79 430.37 10.03 o
-3 5 2 29.69 32.68 1.79 o
-2 5 2 9093.61 8807.02 47.59 o
-1 5 2 16.19 20.03 1.04 o
0 5 2 6826.65 7256.87 15.98 o
1 5 2 5.27 8.02 0.57 o
2 5 2 1165.77 1174.71 11.01 o
-3 6 2 736.04 697.69 7.05 o
-2 6 2 851.21 834.95 7.01 o
-1 6 2 4138.37 4136.61 35.07 o
0 6 2 803.06 769.55 18.54 o
1 6 2 6417.39 6506.29 26.82 o
2 6 2 586.21 558.52 9.74 o
-3 7 2 1602.24 1518.30 13.67 o
-2 7 2 2552.17 2491.57 24.23 o
-1 7 2 1459.14 1357.85 13.33 o
1 7 2 983.30 908.01 10.47 o
2 7 2 196.61 193.44 3.64 o
-3 8 2 103.11 94.52 2.42 o
-2 8 2 892.01 853.45 7.59 o
1 8 2 706.74 668.86 8.07 o
2 8 2 2425.83 2412.92 37.37 o
3 8 2 793.33 843.23 16.77 o
-3 9 2 2108.29 2109.48 21.60 o
-2 9 2 74.01 82.79 2.78 o
1 9 2 682.46 669.27 8.93 o
2 9 2 28.11 28.30 2.79 o
3 9 2 50.22 54.80 3.36 o
-3 10 2 10.11 11.29 1.46 o
-2 10 2 630.84 608.39 8.42 o
2 10 2 1578.47 1642.45 25.62 o
-3 11 2 799.05 933.50 30.93 o
-1 0 3 2352.34 2479.91 21.73 o
-2 1 3 13403.86 12425.26 61.68 o
-1 1 3 1509.38 1550.64 10.84 o
1 1 3 676.29 572.73 11.20 o
-2 2 3 97.17 99.99 1.74 o
-1 2 3 1845.95 1942.90 10.91 o
0 2 3 2054.82 2209.58 9.68 o
1 2 3 3662.08 3840.42 36.17 o
-2 3 3 4569.13 4693.62 35.64 o
0 3 3 4699.47 5077.63 34.33 o
1 3 3 6401.57 6343.38 51.47 o
-3 4 3 112.95 112.05 5.34 o
-2 4 3 823.61 836.90 8.19 o
-1 4 3 48.61 51.98 1.21 o
0 4 3 3091.25 3175.78 16.11 o
1 4 3 722.37 719.10 6.13 o
2 4 3 3838.07 3869.74 23.51 o
-3 5 3 7156.54 7403.40 29.12 o
-2 5 3 33.11 37.85 1.71 o
-1 5 3 6915.72 6853.58 50.06 o
0 5 3 66.13 69.27 1.54 o
1 5 3 4238.39 4357.68 28.52 o
2 5 3 46.94 45.54 1.52 o
-3 6 3 4.76 5.87 0.97 o
-2 6 3 285.42 280.35 3.91 o
-1 6 3 110.54 112.91 4.05 o
0 6 3 1540.87 1560.61 33.78 o
1 6 3 543.78 520.00 8.33 o
2 6 3 2502.57 2461.06 21.08 o
-3 7 3 2413.39 2328.05 16.49 o
-2 7 3 2174.55 2133.02 12.66 o
-1 7 3 3225.83 2600.05 213.63 o
0 7 3 1884.83 1793.17 30.88 o
1 7 3 1840.09 1869.63 12.07 o
2 7 3 625.96 636.75 8.44 o
-3 8 3 37.25 36.72 2.47 o
-2 8 3 18.24 18.41 1.34 o
1 8 3 1068.97 1001.36 9.03 o
2 8 3 530.50 551.17 7.07 o
-4 9 3 1594.60 1592.11 17.48 o
-3 9 3 81.93 83.48 3.67 o
-2 9 3 2447.48 2750.34 30.97 o
1 9 3 18.48 26.29 2.09 o
2 9 3 959.15 813.78 54.39 o
3 9 3 3.24 2.38 4.12 o
-3 10 3 5.74 12.34 2.77 o
2 10 3 0.03 4.07 1.72 o
-2 0 4 230.45 219.20 8.64 o
0 0 4 487.05 501.35 13.98 o
-2 1 4 1492.76 1575.06 21.30 o
0 1 4 1377.99 1393.45 12.51 o
1 1 4 8660.71 7107.62 28.88 o
-2 2 4 145.95 166.55 8.07 o
-1 2 4 36.24 35.82 0.57 o
0 2 4 365.53 374.00 6.09 o
1 2 4 194.16 188.46 2.41 o
-2 3 4 5693.39 5817.98 98.29 o
-1 3 4 2487.30 2559.23 17.54 o
0 3 4 5423.73 5876.57 31.97 o
1 3 4 1997.65 2042.62 11.42 o
-3 4 4 585.27 600.54 8.34 o
-2 4 4 3.95 6.60 0.76 o
-1 4 4 5.56 10.24 0.88 o
0 4 4 5.19 8.06 1.30 o
1 4 4 1035.81 988.23 17.25 o
-3 5 4 17.39 18.18 1.63 o
-2 5 4 7408.73 7667.90 56.12 o
-1 5 4 13.71 16.63 1.21 o
0 5 4 8001.86 8445.79 84.90 o
1 5 4 25.19 22.08 0.96 o
2 5 4 3296.14 3539.07 22.17 o
-3 6 4 351.61 352.12 4.79 o
-2 6 4 5.61 4.98 0.94 o
-1 6 4 1.60 30.49 28.06 o
0 6 4 4.84 4.72 0.75 o
1 6 4 565.74 556.82 8.93 o
2 6 4 8.08 25.80 6.84 o
-3 7 4 1567.33 1543.25 13.60 o
-2 7 4 1952.19 1964.59 11.58 o
0 7 4 1925.71 1873.54 14.42 o
1 7 4 1334.74 1305.26 22.59 o
2 7 4 1069.89 1152.84 12.40 o
-3 8 4 66.58 68.43 2.34 o
-2 8 4 21.21 24.06 2.09 o
1 8 4 93.92 98.00 3.86 o
2 8 4 364.30 355.70 6.30 o
-3 9 4 1437.65 1372.19 26.30 o
-2 9 4 96.71 105.58 5.94 o
1 9 4 1490.75 1532.68 33.10 o
2 9 4 36.39 40.26 3.60 o
-1 0 5 485.26 517.07 21.80 o
-2 1 5 5475.81 5767.04 47.09 o
-1 1 5 664.30 657.66 4.74 o
0 1 5 6155.39 6778.23 47.47 o
-2 2 5 753.86 744.23 10.11 o
-1 2 5 543.24 538.59 5.65 o
0 2 5 44.61 40.84 1.00 o
1 2 5 3.13 6.30 1.39 o
-3 3 5 2842.99 2742.68 27.55 o
-2 3 5 1745.98 1713.48 22.40 o
-1 3 5 5160.30 5156.00 64.44 o
0 3 5 2443.84 2461.46 16.37 o
1 3 5 3981.96 4176.20 20.07 o
-3 4 5 244.11 236.85 4.40 o
-2 4 5 903.61 909.54 10.76 o
-1 4 5 47.81 46.02 1.22 o
0 4 5 147.49 169.51 15.63 o
1 4 5 62.58 66.86 2.31 o
-3 5 5 2518.74 2624.59 31.23 o
-2 5 5 36.62 36.67 1.33 o
-1 5 5 3655.98 3991.38 31.31 o
0 5 5 19.54 24.36 2.66 o
1 5 5 3350.42 3359.52 71.98 o
-3 6 5 185.67 174.99 3.37 o
-2 6 5 516.39 495.55 5.66 o
0 6 5 34.77 34.28 1.86 o
1 6 5 11.98 14.77 1.36 o
2 6 5 59.17 59.01 3.10 o
-3 7 5 950.48 949.36 8.86 o
-2 7 5 873.76 828.60 30.67 o
0 7 5 1266.82 1237.08 27.06 o
1 7 5 1334.91 1291.47 13.64 o
2 7 5 783.99 852.28 39.72 o
-3 8 5 395.61 428.10 5.88 o
-2 8 5 178.64 175.07 6.15 o
1 8 5 3.96 6.55 1.72 o
-3 9 5 4.06 6.37 2.40 o
-2 0 6 3176.70 3328.34 12.66 o
0 0 6 1388.17 1443.32 16.18 o
-2 1 6 399.08 400.91 5.86 o
-1 1 6 3029.25 2993.08 24.89 o
0 1 6 270.48 258.26 2.86 o
-2 2 6 1297.99 1251.41 15.99 o
-1 2 6 489.35 468.40 6.83 o
0 2 6 395.09 383.73 4.28 o
-3 3 6 407.49 396.94 8.83 o
-2 3 6 1163.11 1165.55 12.97 o
-1 3 6 691.29 683.35 7.25 o
0 3 6 1864.09 1818.26 9.09 o
1 3 6 734.14 731.06 11.12 o
-3 4 6 1976.82 2117.35 16.56 o
-2 4 6 108.91 104.75 4.51 o
-1 4 6 1239.87 1275.10 14.92 o
0 4 6 71.26 68.12 2.02 o
1 4 6 211.95 229.15 7.29 o
-3 5 6 3.89 14.96 2.54 o
-2 5 6 1500.95 1448.94 11.32 o
-1 5 6 4.29 10.89 3.45 o
0 5 6 2417.12 2388.10 26.07 o
1 5 6 10.34 8.46 1.39 o
-3 6 6 1268.19 1295.18 21.70 o
-2 6 6 144.99 154.88 5.89 o
0 6 6 120.91 108.32 3.08 o
1 6 6 150.49 147.71 3.37 o
-3 7 6 354.22 348.57 6.68 o
-2 7 6 399.09 432.74 10.05 o
0 7 6 710.53 745.23 8.14 o
1 7 6 409.37 412.58 22.74 o
-3 8 6 195.77 212.94 11.45 o
1 8 6 13.45 16.25 4.15 o
-1 0 7 1440.19 1327.92 43.99 o
-2 1 7 455.06 462.03 12.93 o
-1 1 7 86.90 90.84 4.37 o
0 1 7 931.34 981.50 22.91 o
-2 2 7 920.36 859.52 18.78 o
-1 2 7 1420.25 1434.51 18.37 o
0 2 7 544.58 546.65 5.96 o
-3 3 7 139.10 131.21 5.52 o
-2 3 7 96.35 86.71 3.02 o
-1 3 7 510.76 500.14 8.63 o
0 3 7 380.80 361.48 5.83 o
-3 4 7 105.00 103.53 3.77 o
-2 4 7 1552.08 1529.25 14.48 o
-1 4 7 88.59 89.23 2.89 o
0 4 7 926.37 991.88 52.43 o
1 4 7 13.59 17.02 3.17 o
-3 5 7 112.78 118.35 6.76 o
-2 5 7 3.81 6.39 1.74 o
-1 5 7 494.78 441.85 12.69 o
0 5 7 0.52 6.37 1.43 o
1 5 7 730.36 707.78 15.20 o
-2 6 7 880.14 932.62 17.67 o
0 6 7 489.35 505.39 20.58 o
-2 0 8 1834.55 1842.61 78.25 o
-2 1 8 7.03 6.12 1.44 o
-1 1 8 70.28 71.69 2.35 o
0 1 8 2.39 3.33 2.68 o
-2 2 8 758.35 763.18 9.64 o
-1 2 8 409.36 390.22 6.33 o
0 2 8 561.84 573.74 20.14 o
-3 3 8 0.14 3.71 3.87 o
-2 3 8 8.88 11.61 1.98 o
-1 3 8 28.76 29.55 2.15 o
0 3 8 138.89 119.16 6.18 o
-2 4 8 92.82 103.91 9.14 o
-1 4 8 1002.57 930.00 28.01 o