#------------------------------------------------------------------------------ #$Date: 2023-11-08 05:00:31 +0200 (Wed, 08 Nov 2023) $ #$Revision: 287486 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/23/2312340.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_2312340 _cell_angle_alpha 90.000 _cell_angle_beta 128.005 _cell_angle_gamma 90.000 _cell_length_a 35.6125 _cell_length_b 3.5185 _cell_length_c 28.1141 _exptl_crystal_F_000 1696.00 _reflns_d_resolution_high 0.8004 _cod_data_source_file xk51022.9GPa_SRsup5.hkl _cod_data_source_block 2.9GPa_SR _shelx_title ' 2p9GPa_SR in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 387.69 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 1 0 44.36 4.28 2.39 o 3 1 0 5228.25 4827.02 245.17 o 0 2 0 2908.44 2534.07 110.49 o 2 2 0 20822.29 20033.51 188.98 o 4 2 0 10113.18 8841.84 131.21 o 1 3 0 118.72 146.64 25.07 o 3 3 0 257.41 258.35 26.56 o 5 3 0 2870.86 2756.93 90.89 o 7 3 0 3638.99 2776.24 298.06 o 0 4 0 380.03 453.72 57.49 o 2 4 0 4620.30 4313.29 124.26 o 4 4 0 297.47 261.11 34.86 o 6 4 0 1351.96 1330.16 100.14 o 8 4 0 12.85 10.59 10.29 o -3 1 1 9615.67 8620.81 116.09 o -1 1 1 318.81 426.47 18.79 o 1 1 1 4835.64 3886.54 66.06 o -6 2 1 1460.01 1277.96 83.30 o -4 2 1 5780.53 4296.48 92.07 o -2 2 1 3202.27 2760.57 67.27 o 0 2 1 3498.99 2693.47 67.41 o 2 2 1 5293.73 4610.79 98.64 o 4 2 1 20241.98 17626.66 266.99 o -7 3 1 18.26 33.23 79.07 o -5 3 1 203.54 274.90 28.85 o -3 3 1 500.12 578.62 38.77 o -1 3 1 58.54 62.00 12.27 o 1 3 1 274.96 283.12 26.36 o 3 3 1 0.70 32.18 7.12 o 5 3 1 1915.36 1624.98 92.43 o 7 3 1 6365.21 5447.94 256.89 o -10 4 1 472.93 351.09 51.90 o -8 4 1 28.57 24.26 17.02 o -6 4 1 15.20 49.56 16.97 o -4 4 1 613.07 548.94 47.32 o -2 4 1 7.92 9.85 2.22 o 0 4 1 230.94 96.94 17.23 o 2 4 1 849.14 831.12 66.39 o 4 4 1 60.20 33.32 11.98 o 6 4 1 56.04 105.56 32.14 o 8 4 1 16.22 14.11 12.25 o -3 1 2 43558.20 36579.94 345.16 o -1 1 2 1136.57 1320.05 52.11 o 1 1 2 58396.80 56500.18 462.71 o -6 2 2 33651.97 30198.68 283.71 o -4 2 2 4836.15 5681.28 103.23 o -2 2 2 13491.31 12214.40 157.96 o 2 2 2 238.14 165.70 18.75 o 4 2 2 496.44 737.94 87.76 o -9 3 2 708.24 633.34 60.22 o -7 3 2 944.59 1139.51 67.80 o -5 3 2 110.18 77.17 13.46 o -3 3 2 488.60 524.64 37.24 o -1 3 2 91.37 78.45 12.86 o 1 3 2 1227.56 1570.39 64.42 o 3 3 2 2151.31 1730.10 83.11 o 5 3 2 7088.92 6086.79 191.52 o -10 4 2 1167.49 1019.28 92.95 o -8 4 2 297.41 181.12 36.27 o -6 4 2 305.21 281.67 32.56 o -4 4 2 299.35 181.58 25.94 o -2 4 2 3035.18 2441.05 109.56 o 0 4 2 103.10 138.81 21.28 o 2 4 2 489.56 563.17 46.12 o 4 4 2 43.91 44.94 8.63 o 6 4 2 162.83 142.98 32.55 o 8 4 2 4.46 32.56 16.86 o -5 1 3 10112.49 11000.29 173.78 o -3 1 3 13743.52 14832.37 179.86 o -1 1 3 7734.60 7290.41 395.62 o 1 1 3 150302.69 136920.72 694.30 o -8 2 3 11808.61 13521.39 376.64 o -6 2 3 1755.80 1820.88 67.09 o -4 2 3 8698.00 8828.02 171.37 o -2 2 3 2535.59 3008.63 69.03 o 0 2 3 4735.29 5554.58 131.32 o 2 2 3 1183.95 842.04 50.92 o 4 2 3 1326.88 1344.91 140.41 o -9 3 3 343.68 244.56 36.32 o -7 3 3 1267.36 1326.65 70.78 o -5 3 3 717.22 687.07 43.83 o -3 3 3 570.37 498.96 34.60 o -1 3 3 62.46 68.37 13.61 o 1 3 3 97.29 115.31 16.77 o 3 3 3 2255.22 1824.56 86.68 o -12 4 3 243.76 207.48 63.14 o -10 4 3 1.12 3.57 7.70 o -8 4 3 136.98 85.14 20.15 o -6 4 3 2720.89 2177.95 122.50 o -4 4 3 473.43 243.34 31.64 o -2 4 3 1248.83 1090.62 63.25 o 0 4 3 55.05 142.89 21.76 o 2 4 3 789.89 681.55 53.55 o 4 4 3 0.64 0.45 8.20 o 6 4 3 144.52 186.36 36.38 o -5 1 4 13176.51 10603.98 183.66 o -3 1 4 232.76 100.22 14.82 o -1 1 4 8305.29 8315.32 282.10 o -8 2 4 101.73 56.24 9.82 o -6 2 4 335.19 300.58 26.87 o -4 2 4 2155.04 1784.54 52.24 o -2 2 4 1705.98 1440.66 48.01 o 0 2 4 4145.68 3530.21 105.57 o 2 2 4 464.47 388.20 34.89 o -11 3 4 111.81 19.76 171.84 o -9 3 4 2315.60 2061.07 110.78 o -7 3 4 853.88 906.30 58.68 o -5 3 4 877.75 758.73 46.24 o -3 3 4 187.29 228.64 24.34 o -1 3 4 3192.72 2777.58 118.64 o 1 3 4 1463.57 1455.82 118.33 o 3 3 4 6041.55 6376.17 360.81 o 5 3 4 117.53 77.47 33.40 o -12 4 4 61.32 21.94 19.90 o -10 4 4 16.96 25.23 15.32 o -8 4 4 92.00 79.81 18.97 o -6 4 4 12.89 5.27 3.89 o -4 4 4 12.37 13.47 6.75 o -2 4 4 126.52 95.28 16.97 o 0 4 4 19.96 4.38 11.33 o 2 4 4 70.46 80.77 20.47 o 4 4 4 7.18 5.20 21.27 o 6 4 4 2193.92 1737.15 118.06 o -7 1 5 34499.54 34650.58 424.76 o -5 1 5 26205.74 24342.22 257.71 o -3 1 5 16994.96 17708.77 404.13 o -1 1 5 2303.12 1997.23 76.25 o -10 2 5 2483.92 2414.29 171.13 o -8 2 5 6049.03 5483.85 125.17 o -6 2 5 154.15 150.76 16.16 o -4 2 5 13524.61 13219.93 237.81 o -2 2 5 6984.05 6416.17 113.61 o 0 2 5 9207.50 7623.40 315.11 o 2 2 5 167.05 185.69 46.22 o -11 3 5 5598.69 5005.40 168.82 o -9 3 5 1024.53 624.24 49.13 o -7 3 5 33.89 70.58 12.79 o -5 3 5 1680.99 1393.86 59.09 o -3 3 5 403.86 406.96 31.11 o -1 3 5 120.84 161.46 20.33 o 1 3 5 1046.35 1051.91 64.42 o 3 3 5 287.31 672.75 63.22 o 5 3 5 1258.37 1284.20 144.80 o -12 4 5 8.32 -0.61 5.43 o -10 4 5 469.21 442.08 48.00 o -8 4 5 20.49 2.78 9.78 o -6 4 5 618.08 634.60 48.43 o -4 4 5 303.85 223.77 22.20 o -2 4 5 962.60 713.19 50.76 o 0 4 5 139.77 96.79 20.39 o 2 4 5 16.74 37.10 13.24 o 4 4 5 64.65 26.62 15.29 o 6 4 5 459.50 373.84 58.05 o -7 1 6 20716.23 21272.02 264.34 o -5 1 6 28799.44 28568.03 882.87 o -3 1 6 11587.39 10232.13 167.12 o -1 1 6 5255.25 6608.54 156.04 o -10 2 6 4579.43 4763.21 162.14 o -8 2 6 1637.76 1600.75 90.29 o -6 2 6 14596.11 13501.07 209.19 o -4 2 6 8568.37 7792.48 187.81 o -2 2 6 192.80 287.24 25.89 o 0 2 6 93.42 113.53 20.32 o 2 2 6 23524.21 29715.23 634.63 o -13 3 6 6396.71 5544.61 291.15 o -11 3 6 57.65 36.37 10.75 o -9 3 6 679.78 752.41 53.00 o -7 3 6 759.56 646.63 41.83 o -5 3 6 4076.07 4003.79 102.44 o -3 3 6 2913.55 2379.12 77.54 o -1 3 6 6706.46 6397.08 168.68 o 1 3 6 795.73 730.82 54.29 o 3 3 6 2317.84 2468.90 128.24 o -14 4 6 700.61 689.84 110.39 o -12 4 6 0.95 8.91 8.98 o -10 4 6 550.05 545.56 53.26 o -8 4 6 45.16 98.73 23.81 o -6 4 6 885.75 965.24 61.92 o -4 4 6 89.87 82.15 20.87 o -2 4 6 1660.11 1647.20 75.71 o 0 4 6 8.57 12.87 15.65 o 2 4 6 1079.70 1039.44 88.43 o 4 4 6 1072.18 720.13 72.76 o -9 1 7 743.52 763.17 53.93 o -7 1 7 186.20 102.35 17.33 o -5 1 7 794.88 794.89 47.98 o -3 1 7 21286.12 21822.55 272.08 o -1 1 7 3272.22 3454.62 430.41 o -12 2 7 1216.54 1877.45 159.20 o -10 2 7 3091.07 3369.35 134.55 o -8 2 7 7.89 10.77 5.43 o -6 2 7 2668.61 2122.46 57.44 o -4 2 7 2083.33 1907.37 64.06 o -2 2 7 17465.45 16663.39 196.36 o 0 2 7 456.97 542.35 58.83 o 2 2 7 2609.78 4019.09 258.93 o -13 3 7 480.77 326.42 73.13 o -11 3 7 479.74 520.02 44.50 o -9 3 7 1.45 -7.43 12.90 o -7 3 7 847.31 811.14 46.19 o -5 3 7 157.51 87.65 14.71 o -3 3 7 413.94 538.46 35.80 o -1 3 7 105.25 89.28 18.83 o 1 3 7 231.47 217.11 30.69 o 3 3 7 1839.71 2125.95 182.46 o -14 4 7 65.26 70.86 20.78 o -12 4 7 333.89 249.41 36.35 o -10 4 7 20.95 38.81 16.11 o -8 4 7 1811.81 1199.54 63.89 o -6 4 7 291.81 291.34 33.73 o -4 4 7 183.23 88.67 12.88 o -2 4 7 50.27 29.12 8.46 o 0 4 7 137.33 97.09 22.64 o 2 4 7 101.37 111.92 24.42 o 4 4 7 656.82 559.92 78.69 o -8 0 8 90659.31 64440.71 533.46 o -6 0 8 14800.78 15454.73 420.11 o -4 0 8 11550.22 14383.40 166.31 o -9 1 8 3861.47 3815.95 118.69 o -7 1 8 4568.17 4664.19 120.28 o -5 1 8 3044.14 3663.25 106.11 o -3 1 8 63.36 91.47 17.99 o -1 1 8 2112.97 2217.44 182.54 o -12 2 8 9424.75 9049.69 333.22 o -10 2 8 5133.75 4488.85 113.32 o -8 2 8 4231.39 3548.77 85.77 o -6 2 8 15237.47 15290.00 200.38 o -4 2 8 2564.26 2843.89 95.11 o -2 2 8 6087.10 6200.04 128.38 o 0 2 8 384.12 418.83 54.01 o -13 3 8 621.36 664.77 57.40 o -11 3 8 4149.86 3887.46 122.19 o -9 3 8 3180.40 2672.61 96.37 o -7 3 8 4132.67 3386.08 91.41 o -5 3 8 58.83 30.11 9.38 o -3 3 8 1753.35 1689.40 74.41 o -1 3 8 1034.02 1043.78 63.61 o 1 3 8 1520.58 1423.07 79.57 o 3 3 8 598.03 684.52 110.74 o -16 4 8 22.41 29.28 11.79 o -14 4 8 1996.51 1763.25 116.21 o -12 4 8 78.45 46.01 8.81 o -10 4 8 2798.84 2727.23 134.98 o -8 4 8 120.62 103.05 20.36 o -6 4 8 594.59 535.51 43.01 o -4 4 8 218.07 136.81 19.58 o -2 4 8 966.47 1238.99 79.82 o 0 4 8 15.08 13.81 7.75 o 2 4 8 603.14 533.25 65.21 o 4 4 8 0.12 76.63 41.48 o -11 1 9 833.36 950.16 64.49 o -9 1 9 2410.98 2719.02 96.24 o -7 1 9 715.55 696.50 46.97 o -5 1 9 13985.79 13898.08 212.34 o -3 1 9 20099.61 21313.12 314.10 o -12 2 9 3813.88 3227.15 142.33 o -10 2 9 2993.29 2208.80 70.42 o -8 2 9 5295.07 4615.58 95.39 o -6 2 9 2346.10 2361.15 55.20 o -4 2 9 14211.82 13980.04 256.71 o -2 2 9 2519.80 2409.97 128.27 o 0 2 9 1371.20 1268.64 192.03 o -15 3 9 1580.22 1787.91 177.53 o -13 3 9 666.24 364.73 36.80 o -11 3 9 46.02 9.23 6.20 o -9 3 9 180.11 184.71 24.52 o -7 3 9 663.08 657.98 40.00 o -5 3 9 4697.80 3991.94 95.41 o -3 3 9 3747.55 3439.48 105.40 o -1 3 9 2342.74 2250.21 150.17 o 1 3 9 180.78 99.67 45.48 o -16 4 9 21.70 12.69 6.95 o -14 4 9 193.21 143.44 28.38 o -12 4 9 90.27 49.95 19.30 o -10 4 9 391.34 310.06 38.85 o -8 4 9 15.12 3.40 8.13 o -6 4 9 41.27 67.02 13.78 o -4 4 9 41.74 36.00 12.85 o -2 4 9 54.22 78.91 19.13 o 0 4 9 215.02 175.28 30.82 o 2 4 9 169.03 185.28 36.42 o -10 0 10 38592.11 39177.17 464.20 o -8 0 10 1933.59 2168.00 63.99 o -6 0 10 539.94 403.55 26.29 o -4 0 10 52.93 44.83 22.23 o -11 1 10 578.75 607.57 50.60 o -9 1 10 15281.13 14187.76 289.22 o -7 1 10 6816.20 7506.34 258.69 o -5 1 10 9465.11 8836.45 236.23 o -14 2 10 6578.96 5994.30 285.94 o -12 2 10 4451.13 4243.12 156.45 o -10 2 10 153.40 140.69 16.80 o -8 2 10 761.11 756.97 42.00 o -6 2 10 3134.60 3592.95 81.29 o -4 2 10 13371.41 13329.63 167.46 o -2 2 10 418.40 638.74 66.47 o 0 2 10 828.34 1559.13 171.91 o -15 3 10 2699.53 2750.46 200.53 o -13 3 10 187.41 183.55 25.62 o -11 3 10 1804.64 1708.14 82.26 o -9 3 10 638.47 665.21 46.21 o -7 3 10 216.63 181.72 22.75 o -5 3 10 5504.45 4607.88 121.49 o -3 3 10 1409.68 1665.64 77.89 o -1 3 10 196.14 302.67 36.23 o 1 3 10 538.63 719.69 117.70 o -16 4 10 19.87 23.80 35.25 o -14 4 10 28.44 57.23 14.59 o -12 4 10 1176.15 970.37 68.73 o -10 4 10 1676.33 1644.79 91.06 o -8 4 10 77.68 29.14 14.10 o -6 4 10 0.04 0.28 8.10 o -4 4 10 7.58 23.28 9.67 o -2 4 10 76.73 98.68 46.24 o 0 4 10 738.26 800.07 69.96 o 2 4 10 17.87 -2.43 30.11 o -13 1 11 2010.18 2406.19 110.04 o -11 1 11 7737.90 9169.99 189.96 o -9 1 11 4360.90 4445.83 125.42 o -7 1 11 13268.87 14185.34 228.23 o -5 1 11 17015.93 19443.39 269.82 o -3 1 11 482.50 793.05 90.20 o -14 2 11 441.45 456.25 53.95 o -12 2 11 4942.31 4647.44 138.57 o -10 2 11 944.78 1052.66 76.93 o -8 2 11 638.40 513.38 59.04 o -6 2 11 813.66 788.99 63.66 o -4 2 11 643.66 590.15 38.74 o -2 2 11 16.37 7.63 17.44 o -17 3 11 16.34 -1.24 4.58 o -15 3 11 1042.15 1058.42 62.10 o -13 3 11 1070.60 1049.38 61.20 o -11 3 11 578.95 476.40 39.82 o -9 3 11 582.87 680.93 47.09 o -7 3 11 416.63 347.53 27.05 o -5 3 11 932.58 889.32 53.02 o -3 3 11 1006.46 730.36 51.49 o -1 3 11 3598.58 3762.60 186.63 o 1 3 11 38.49 39.57 19.65 o -18 4 11 603.28 509.98 101.45 o -16 4 11 8.68 4.04 3.72 o -14 4 11 318.66 322.65 39.14 o -12 4 11 1471.07 1190.32 98.26 o -10 4 11 872.81 953.57 67.49 o -8 4 11 1034.69 834.16 54.47 o -6 4 11 552.56 453.10 58.73 o -4 4 11 55.83 53.59 15.48 o -2 4 11 1476.28 1236.95 82.99 o 0 4 11 6.50 6.99 10.24 o -12 0 12 39395.73 38719.67 497.84 o -10 0 12 5158.49 6152.81 121.95 o -8 0 12 4218.59 4745.56 207.49 o -13 1 12 2473.38 3112.52 119.67 o -11 1 12 13515.07 11848.61 223.26 o -9 1 12 14738.29 13616.11 252.68 o -7 1 12 40352.43 40077.66 383.93 o -5 1 12 2900.05 3154.07 420.51 o -16 2 12 1302.59 805.71 106.97 o -14 2 12 136.47 194.63 35.87 o -12 2 12 2195.81 1875.78 74.51 o -10 2 12 1817.49 1763.32 96.45 o -8 2 12 1179.22 1087.34 79.79 o -6 2 12 1612.38 1488.42 89.34 o -4 2 12 330.92 251.08 44.24 o -2 2 12 2039.61 2227.47 440.85 o -17 3 12 3048.90 3020.83 221.75 o -15 3 12 548.22 519.55 42.07 o -13 3 12 308.88 444.23 38.52 o -11 3 12 1008.69 889.94 52.15 o -9 3 12 2894.41 2674.38 77.04 o -7 3 12 66.79 108.08 17.86 o -5 3 12 13849.40 13617.95 227.58 o -3 3 12 2733.41 2774.47 199.23 o -1 3 12 249.03 361.02 61.61 o -16 4 12 102.44 77.15 18.52 o -14 4 12 331.84 318.54 38.12 o -12 4 12 1666.99 1757.59 90.72 o -10 4 12 1550.41 1463.51 83.19 o -8 4 12 2.82 -1.92 13.17 o -6 4 12 126.10 93.61 19.47 o -4 4 12 899.49 562.59 55.35 o -2 4 12 458.10 434.80 49.56 o -15 1 13 3067.98 2988.22 186.01 o -13 1 13 14015.35 15850.30 267.96 o -11 1 13 5842.33 5607.46 153.80 o -9 1 13 3085.04 3036.34 112.10 o -7 1 13 334.18 238.46 30.97 o -5 1 13 3949.79 4983.37 162.30 o -3 1 13 78.07 314.90 82.04 o -16 2 13 911.69 839.83 76.10 o -14 2 13 18.12 77.93 25.15 o -12 2 13 411.71 312.17 41.96 o -10 2 13 296.32 92.94 44.75 o -8 2 13 19.60 3.84 8.93 o -6 2 13 356.82 298.20 40.83 o -4 2 13 958.10 1137.75 96.89 o -2 2 13 583.64 469.83 87.27 o -17 3 13 2.49 12.79 11.91 o -15 3 13 58.28 82.05 18.53 o -13 3 13 69.39 61.05 13.38 o -11 3 13 522.44 475.96 38.87 o -9 3 13 4667.76 4224.76 167.37 o -7 3 13 434.90 265.42 27.58 o -5 3 13 170.97 187.57 24.77 o -3 3 13 2111.37 2394.05 101.66 o -1 3 13 53.23 54.22 32.37 o -16 4 13 424.83 479.19 47.94 o -14 4 13 1018.44 1181.87 74.88 o -12 4 13 916.83 727.46 58.42 o -10 4 13 105.01 51.70 22.41 o -8 4 13 22.07 21.40 15.15 o -6 4 13 7.61 10.35 5.72 o -4 4 13 877.75 635.99 57.19 o -14 0 14 1596.16 1548.01 110.64 o -12 0 14 22719.19 23070.02 275.22 o -10 0 14 3960.48 6179.38 136.93 o -6 0 14 5423.58 7061.75 233.69 o -15 1 14 3921.33 3116.08 124.83 o -13 1 14 3581.47 3688.07 131.03 o -11 1 14 24205.53 25877.00 365.71 o -9 1 14 2516.19 2822.92 110.66 o -7 1 14 3945.59 4251.46 134.89 o -5 1 14 975.11 808.36 170.38 o -18 2 14 4249.95 3490.03 234.75 o -16 2 14 281.89 188.03 35.07 o -14 2 14 2828.55 2866.13 137.82 o -12 2 14 17.64 57.09 19.69 o -10 2 14 1907.48 2121.51 109.17 o -8 2 14 1812.73 1718.32 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