#------------------------------------------------------------------------------ #$Date: 2023-11-08 05:00:31 +0200 (Wed, 08 Nov 2023) $ #$Revision: 287486 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/23/2312346.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_2312346 _cell_angle_alpha 90.000 _cell_angle_beta 128.682 _cell_angle_gamma 90.000 _cell_length_a 36.0066 _cell_length_b 3.6670 _cell_length_c 28.3887 _exptl_crystal_F_000 1696.00 _reflns_d_resolution_high 0.7218 _cod_data_source_file xk51021.4GPa_lab_releasesup11.hkl _cod_data_source_block 1.4GPa_lab_release _shelx_title ' 1p4GPa_lab_release in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 406.31 _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 2 0 0 3046.04 2922.88 94.41 o 4 0 0 9564.07 10178.50 425.03 o 6 0 0 231.09 203.01 7.21 o 8 0 0 2004.01 1335.41 74.41 o 10 0 0 7359.20 7877.17 341.26 o 12 0 0 16410.76 14581.39 929.57 o 14 0 0 9424.66 10814.75 696.41 o 16 0 0 14963.33 16215.38 1050.91 o 18 0 0 541.91 455.33 31.19 o 20 0 0 16.79 -13.87 36.10 o 22 0 0 0.31 15.46 41.07 o 24 0 0 1045.03 1323.41 81.65 o 26 0 0 1252.98 1141.31 75.59 o 28 0 0 1.35 7.16 68.69 o 30 0 0 89.28 86.62 72.62 o 32 0 0 32.56 52.85 84.01 o 34 0 0 369.70 331.01 91.37 o 36 0 0 175.25 322.33 252.58 o 1 1 0 122.03 126.61 6.57 o 3 1 0 5569.81 4954.81 228.04 o 5 1 0 7461.39 7070.96 248.24 o 7 1 0 41049.44 42972.95 1774.30 o 9 1 0 458.49 471.60 18.69 o 11 1 0 18057.33 18175.92 1018.20 o 13 1 0 2927.22 2597.96 70.31 o 15 1 0 4955.36 5097.46 214.05 o 17 1 0 4536.58 5521.63 218.33 o 19 1 0 4910.91 4906.33 220.20 o 21 1 0 139.89 158.72 28.05 o 23 1 0 3992.64 4913.69 262.60 o 25 1 0 4686.40 4795.40 327.94 o 27 1 0 5266.65 6359.55 436.74 o 29 1 0 2149.92 2459.47 194.04 o 31 1 0 90.03 148.95 63.18 o 33 1 0 9.50 72.73 73.19 o 35 1 0 449.81 391.43 98.64 o 0 2 0 4822.37 3537.70 369.29 o 2 2 0 23602.10 23430.11 1696.67 o 4 2 0 9261.93 8893.18 879.15 o 6 2 0 4202.84 3526.40 248.65 o 8 2 0 421.51 293.52 18.28 o 10 2 0 4012.66 4027.55 241.04 o 12 2 0 2182.51 1955.82 127.81 o 14 2 0 6423.11 6364.82 415.16 o 16 2 0 3.87 75.20 27.77 o 18 2 0 3630.40 3410.85 331.69 o 20 2 0 2550.84 3018.68 291.88 o 22 2 0 55.19 26.54 37.95 o 24 2 0 119.55 33.10 44.61 o 26 2 0 1469.92 1197.30 130.41 o 28 2 0 78.29 34.32 60.11 o 30 2 0 105.36 168.31 67.89 o 32 2 0 95.96 39.58 76.39 o 1 3 0 131.81 217.42 37.22 o 3 3 0 178.05 178.02 39.31 o 5 3 0 3043.22 2749.15 348.75 o 7 3 0 1971.91 2459.42 211.90 o 9 3 0 22930.79 20637.55 2032.44 o 11 3 0 26.41 21.38 55.25 o 13 3 0 852.52 949.59 106.97 o 15 3 0 971.14 1116.18 112.62 o 17 3 0 377.00 401.19 65.13 o 19 3 0 255.61 189.86 68.59 o 21 3 0 2077.36 2373.70 451.15 o 23 3 0 172.66 117.66 74.85 o 25 3 0 1879.88 1416.47 278.72 o 27 3 0 842.36 557.28 121.13 o 29 3 0 133.09 -7.07 175.49 o 0 4 0 668.87 541.93 111.82 o 2 4 0 6152.51 5341.91 961.13 o 4 4 0 292.48 330.78 90.50 o 6 4 0 1335.79 1094.00 104.47 o 8 4 0 33.61 31.20 74.67 o 10 4 0 169.64 233.86 78.15 o 12 4 0 391.93 220.01 80.77 o 16 4 0 790.51 473.73 98.08 o 18 4 0 360.82 402.86 127.21 o 20 4 0 51.62 189.02 155.66 o 22 4 0 300.97 563.33 264.27 o 24 4 0 41.47 193.48 263.17 o 1 5 0 268.66 12.41 162.49 o -35 1 1 97.49 122.45 162.23 o -33 1 1 29.42 1081.36 346.40 o -31 1 1 220.89 391.65 62.88 o -29 1 1 2340.44 2485.45 198.37 o -27 1 1 3849.10 4469.36 316.30 o -25 1 1 2.78 12.90 41.80 o -23 1 1 743.70 812.79 61.60 o -21 1 1 730.34 719.06 41.61 o -19 1 1 129.87 170.00 25.41 o -17 1 1 13.12 5.54 14.55 o -13 1 1 12262.33 14086.16 838.80 o -11 1 1 2282.88 2155.53 119.51 o -9 1 1 7335.68 8020.62 292.38 o -7 1 1 8590.58 9656.17 334.78 o -5 1 1 38123.24 40354.41 1700.55 o -3 1 1 7751.64 8386.08 370.37 o -1 1 1 327.83 324.05 19.77 o 1 1 1 5521.31 5525.46 272.80 o 3 1 1 128.86 154.92 6.33 o 5 1 1 53.00 42.93 5.88 o 7 1 1 1817.11 1969.50 65.60 o 9 1 1 17.45 -6.28 9.30 o 11 1 1 5805.02 6658.10 300.46 o 13 1 1 10328.60 11381.97 489.41 o 15 1 1 8934.34 8861.80 364.44 o 17 1 1 2376.60 2808.50 131.43 o 19 1 1 418.62 445.10 23.90 o 21 1 1 6332.51 6550.63 380.16 o 23 1 1 1495.11 1874.59 106.21 o 25 1 1 87.33 67.92 40.66 o 27 1 1 14.39 35.84 47.47 o 29 1 1 131.51 95.00 54.65 o 31 1 1 514.63 486.80 65.68 o 33 1 1 599.14 627.30 91.56 o 35 1 1 917.25 891.00 124.99 o -34 2 1 674.04 59.88 252.80 o -32 2 1 1195.45 684.89 97.98 o -30 2 1 12.88 32.28 68.32 o -28 2 1 114.49 194.11 59.06 o -26 2 1 321.04 359.81 58.32 o -24 2 1 369.19 385.81 48.92 o -22 2 1 381.01 279.24 40.54 o -20 2 1 4467.97 4736.70 447.48 o -18 2 1 26.19 -10.51 31.69 o -16 2 1 235.46 178.00 24.46 o -14 2 1 64.52 86.66 22.53 o -12 2 1 335.51 413.19 28.93 o -10 2 1 45.68 74.53 15.92 o -8 2 1 14840.52 14418.41 714.82 o -6 2 1 723.58 788.74 55.24 o -4 2 1 6069.58 5343.28 458.65 o -2 2 1 4564.39 3696.98 269.78 o 0 2 1 3368.81 2772.68 197.45 o 2 2 1 5332.83 4371.02 400.96 o 4 2 1 24185.71 22049.58 2079.02 o 6 2 1 2717.24 2595.02 191.51 o 8 2 1 2.33 24.94 15.02 o 10 2 1 2137.96 1800.63 135.16 o 12 2 1 7829.53 7847.48 553.40 o 14 2 1 333.05 311.54 24.91 o 16 2 1 2639.51 3005.19 207.86 o 20 2 1 2725.27 2948.13 285.70 o 22 2 1 1341.38 1116.59 114.29 o 24 2 1 1381.29 1328.76 167.50 o 26 2 1 695.56 549.45 55.85 o 28 2 1 1125.81 995.74 106.77 o 30 2 1 131.27 129.70 67.03 o 32 2 1 424.28 280.26 80.70 o 34 2 1 337.88 -71.10 179.09 o -27 3 1 37.71 3.40 97.03 o -25 3 1 722.91 547.95 127.93 o -23 3 1 257.10 141.38 73.87 o -21 3 1 272.22 243.43 70.92 o -19 3 1 1352.00 1398.22 175.77 o -17 3 1 9.88 4.79 63.30 o -15 3 1 321.17 255.42 61.24 o -13 3 1 434.44 354.53 58.71 o -11 3 1 3482.00 2986.73 278.76 o -9 3 1 367.97 241.23 50.47 o -7 3 1 0.71 53.15 48.89 o -5 3 1 319.90 239.20 43.57 o -3 3 1 674.71 629.12 70.17 o -1 3 1 62.37 53.98 35.99 o 1 3 1 343.82 369.95 40.52 o 3 3 1 0.11 26.08 40.61 o 5 3 1 2695.69 2362.41 331.61 o 7 3 1 7799.68 6507.34 778.99 o 9 3 1 190.65 125.41 48.28 o 11 3 1 977.90 1011.22 105.18 o 13 3 1 30.90 -12.97 60.71 o 15 3 1 1589.02 1713.85 183.29 o 17 3 1 7567.45 6896.02 998.46 o 19 3 1 117.72 163.41 65.65 o 21 3 1 341.49 380.21 104.28 o 23 3 1 752.15 735.48 193.26 o 25 3 1 245.88 207.40 90.50 o 27 3 1 30.44 36.58 119.91 o 29 3 1 550.02 472.35 182.41 o -24 4 1 53.22 114.81 261.15 o -22 4 1 826.00 1110.00 271.03 o -20 4 1 581.58 532.59 169.29 o -18 4 1 2014.62 2272.72 434.46 o -16 4 1 4.84 -17.52 106.80 o -14 4 1 3438.79 2450.41 461.03 o -12 4 1 1134.03 778.63 158.10 o -10 4 1 606.91 547.79 167.88 o -8 4 1 13.78 -12.41 79.33 o -6 4 1 41.46 58.47 89.35 o -4 4 1 992.89 744.15 120.18 o -2 4 1 1.34 -19.18 87.83 o 0 4 1 471.62 206.39 76.63 o 2 4 1 1128.90 1214.62 138.69 o 4 4 1 48.29 100.11 90.14 o 6 4 1 141.21 134.66 70.95 o 8 4 1 22.63 79.18 75.10 o 10 4 1 66.15 176.07 111.01 o 12 4 1 105.90 122.53 82.90 o 14 4 1 1129.67 1141.51 182.77 o 16 4 1 346.01 213.72 88.46 o 18 4 1 521.76 581.48 114.23 o 20 4 1 54.68 69.19 188.46 o 22 4 1 179.17 208.74 259.29 o -5 5 1 230.21 212.09 216.29 o -3 5 1 60.75 -57.28 222.79 o -1 5 1 265.63 36.13 162.40 o 1 5 1 76.34 -31.64 219.35 o -34 0 2 134.02 204.99 103.93 o -32 0 2 2659.63 2180.50 154.37 o -30 0 2 190.73 254.86 72.98 o -28 0 2 1885.50 1856.14 84.22 o -26 0 2 15.29 -11.80 63.33 o -24 0 2 19812.09 23697.42 616.79 o -22 0 2 940.53 1029.27 47.02 o -20 0 2 36143.28 38823.04 2498.09 o -18 0 2 0.01 -8.47 26.77 o -16 0 2 10390.42 11116.55 720.31 o -14 0 2 6172.45 5859.98 749.75 o -12 0 2 26491.70 25162.41 1850.45 o -10 0 2 14451.19 14643.38 1277.05 o -8 0 2 37581.22 36546.66 3814.00 o -6 0 2 702.44 263.81 169.11 o 2 0 2 1034.12 1033.01 99.31 o 4 0 2 12473.93 12763.30 751.24 o 6 0 2 4581.37 3958.09 164.86 o 8 0 2 5242.37 4824.22 194.39 o 10 0 2 20466.12 20064.06 946.23 o 12 0 2 372.24 431.26 78.01 o 14 0 2 4280.35 4920.31 360.41 o 16 0 2 1650.65 1811.93 107.91 o 18 0 2 81.92 109.80 33.87 o 20 0 2 458.59 449.65 39.23 o 22 0 2 3498.37 3977.18 319.70 o 24 0 2 2806.91 3020.77 277.30 o 26 0 2 0.17 21.77 57.51 o 28 0 2 15339.02 18579.06 1755.29 o 30 0 2 189.58 195.59 78.89 o 32 0 2 5453.85 7424.91 893.75 o 34 0 2 0.09 -56.09 155.88 o -33 1 2 42.14 94.49 65.37 o -31 1 2 3439.29 3956.95 227.74 o -29 1 2 346.84 370.45 57.73 o -27 1 2 6891.89 7405.24 431.44 o -25 1 2 96.86 52.15 41.99 o -23 1 2 1098.11 1205.50 86.80 o -21 1 2 1183.33 1251.01 82.24 o -19 1 2 695.83 688.87 38.46 o -17 1 2 3884.56 3870.20 185.98 o -15 1 2 751.95 524.65 26.69 o -11 1 2 5117.13 4718.01 274.27 o -9 1 2 27451.03 26641.33 1409.84 o -7 1 2 7805.36 8539.42 470.00 o -5 1 2 1582.54 1967.28 139.39 o -3 1 2 45037.91 44803.61 3912.54 o -1 1 2 2924.79 3010.25 221.61 o 1 1 2 64284.63 61236.16 2852.99 o 3 1 2 147767.77 143218.25 7526.93 o 5 1 2 2557.30 2554.76 109.88 o 7 1 2 47973.19 49720.71 1902.48 o 9 1 2 311.64 348.56 30.96 o 11 1 2 2863.18 2628.25 195.23 o 13 1 2 3731.80 4032.88 184.03 o 15 1 2 214.05 211.78 16.39 o 17 1 2 2839.07 2666.22 132.59 o 19 1 2 0.89 10.84 23.82 o 21 1 2 6587.23 7094.79 401.69 o 23 1 2 943.02 1231.54 74.59 o 25 1 2 2508.76 3020.48 187.19 o 27 1 2 39.39 131.60 48.39 o 29 1 2 142.38 130.65 55.73 o 31 1 2 85.26 17.69 64.52 o 33 1 2 883.60 889.12 119.40 o 35 1 2 144.12 -22.72 183.77 o -32 2 2 76.88 -29.76 139.33 o -30 2 2 80.16 102.02 66.30 o -28 2 2 37.35 63.72 61.76 o -26 2 2 1338.09 1244.16 158.00 o -24 2 2 1019.99 763.65 92.26 o -22 2 2 3569.71 3831.23 353.97 o -20 2 2 864.90 1067.29 70.77 o -18 2 2 3712.74 3597.11 212.99 o -16 2 2 2818.57 2315.92 155.47 o -14 2 2 3236.49 3336.93 241.34 o -12 2 2 6292.17 6511.66 350.33 o -10 2 2 179.40 177.90 13.72 o -8 2 2 1901.17 1588.12 69.71 o -6 2 2 39045.89 37944.35 2173.56 o -4 2 2 7851.90 7862.23 372.96 o -2 2 2 13639.23 13353.23 1000.74 o 0 2 2 417.16 449.66 34.77 o 2 2 2 50.89 22.57 14.73 o 4 2 2 414.84 412.09 27.33 o 6 2 2 4739.18 3912.92 263.23 o 8 2 2 185.55 255.22 16.66 o 10 2 2 1590.53 1656.42 119.92 o 12 2 2 724.12 520.82 36.58 o 14 2 2 2738.36 3093.92 197.61 o 16 2 2 2671.15 1914.26 163.52 o 18 2 2 193.77 171.18 31.59 o 20 2 2 161.25 166.15 35.21 o 22 2 2 305.88 331.20 44.77 o 24 2 2 185.86 117.90 46.73 o 26 2 2 96.47 35.14 51.16 o 28 2 2 5.27 25.87 60.31 o 30 2 2 2044.47 2148.59 266.52 o 32 2 2 1470.86 1255.95 251.14 o 34 2 2 154.05 -224.23 271.68 o -29 3 2 1071.23 399.65 264.59 o -27 3 2 120.46 90.43 121.81 o -25 3 2 1746.82 1672.69 269.82 o -23 3 2 196.35 155.13 74.22 o -21 3 2 566.92 623.97 110.89 o -19 3 2 2226.11 1808.94 216.33 o -17 3 2 856.31 870.03 110.91 o -15 3 2 370.16 559.59 78.46 o -13 3 2 974.75 981.77 119.53 o -11 3 2 7114.68 6141.37 770.90 o -9 3 2 585.94 826.67 120.06 o -7 3 2 982.83 1082.92 144.88 o -5 3 2 302.59 194.93 39.78 o -3 3 2 273.03 459.76 63.47 o -1 3 2 150.76 115.48 36.90 o 1 3 2 1285.66 1279.70 164.86 o 3 3 2 2473.40 1730.20 249.57 o 5 3 2 9256.69 7625.54 959.39 o 7 3 2 1227.43 1082.66 144.26 o 9 3 2 45.73 60.92 54.94 o 11 3 2 375.34 436.64 59.36 o 13 3 2 5523.25 5544.03 617.03 o 15 3 2 18.03 9.73 58.23 o 17 3 2 48.32 38.76 66.73 o 19 3 2 3366.37 3481.94 631.81 o 21 3 2 323.05 206.32 71.20 o 23 3 2 1629.93 1975.38 317.09 o 25 3 2 27.36 43.56 91.58 o 27 3 2 223.53 438.52 145.70 o 29 3 2 121.81 82.95 185.02 o -24 4 2 4.48 124.41 251.37 o -22 4 2 1036.31 1417.12 286.39 o -20 4 2 424.87 207.38 173.44 o -18 4 2 1480.46 972.90 127.00 o -16 4 2 117.68 130.92 105.56 o -14 4 2 1715.27 2124.99 433.06 o -12 4 2 596.30 451.62 89.02 o -10 4 2 1481.88 1362.56 248.89 o -8 4 2 368.84 217.12 79.96 o -6 4 2 360.23 473.72 91.38 o -4 4 2 134.78 226.65 90.59 o -2 4 2 3735.47 2994.75 478.34 o 0 4 2 200.22 196.56 75.94 o 2 4 2 643.38 646.16 111.55 o 4 4 2 66.10 33.32 79.77 o 6 4 2 137.15 192.37 69.17 o 8 4 2 29.79 0.70 72.02 o 10 4 2 0.13 81.78 75.04 o 12 4 2 16.23 94.19 79.56 o 14 4 2 127.73 63.67 83.23 o 16 4 2 67.89 22.91 100.23 o 18 4 2 96.68 82.37 129.94 o 20 4 2 188.35 276.01 266.76 o 22 4 2 54.43 87.06 264.75 o -3 5 2 82.30 74.39 160.81 o -1 5 2 192.87 16.84 161.78 o -31 1 3 968.82 639.10 149.92 o -29 1 3 29.21 65.19 58.01 o -27 1 3 14.78 86.19 49.50 o -25 1 3 1519.67 1725.81 62.55 o -23 1 3 921.19 748.77 48.36 o -21 1 3 86.41 48.71 31.61 o -19 1 3 1785.25 1834.61 80.75 o -17 1 3 864.10 1052.48 48.30 o -15 1 3 2618.23 2786.31 148.88 o -13 1 3 16056.80 16373.38 1529.58 o -11 1 3 18392.89 19506.63 1414.80 o -9 1 3 5196.65 6037.36 568.97 o -7 1 3 41455.29 41923.64 3859.48 o -5 1 3 15100.61 14502.68 1666.34 o -3 1 3 13229.72 12456.12 1358.83 o -1 1 3 8921.04 8817.02 828.16 o 1 1 3 165086.03 160128.98 10615.26 o 3 1 3 14071.75 11589.32 671.02 o 5 1 3 579.30 869.71 44.19 o 7 1 3 8407.41 8869.22 446.54 o 9 1 3 1521.41 2046.58 105.53 o 11 1 3 1108.17 1161.21 53.83 o 13 1 3 381.28 378.41 16.02 o 15 1 3 10314.46 11452.74 592.28 o 17 1 3 6469.96 6084.23 330.83 o 19 1 3 6270.37 6350.91 351.78 o 21 1 3 3841.78 4539.00 262.81 o 23 1 3 1277.49 1315.64 92.61 o 25 1 3 125.39 107.74 42.43 o 27 1 3 865.32 722.68 58.08 o 29 1 3 182.81 169.22 54.21 o 31 1 3 121.14 125.65 65.51 o 33 1 3 88.17 159.19 102.32 o -30 2 3 53.59 0.07 90.55 o -28 2 3 39.30 44.62 58.70 o -26 2 3 72.98 27.50 56.96 o -24 2 3 7.56 -26.48 49.77 o -22 2 3 1731.01 4596.06 1054.31 o -20 2 3 1653.03 1680.10 155.02 o -18 2 3 1073.91 1161.17 56.71 o -16 2 3 7031.19 6995.55 686.44 o -14 2 3 4690.18 4693.68 533.73 o -12 2 3 1961.12 1657.85 85.27 o -10 2 3 2.06 4.70 16.60 o -8 2 3 14591.39 14479.78 584.61 o -6 2 3 1260.24 1535.80 52.26 o -4 2 3 9544.66 10596.15 197.73 o -2 2 3 2572.42 3183.04 206.39 o 0 2 3 5706.90 6561.65 357.01 o 2 2 3 1968.67 1943.20 121.24 o 4 2 3 798.43 948.47 49.02 o 6 2 3 3927.43 4142.80 241.98 o 8 2 3 12972.16 13579.31 890.52 o 10 2 3 4581.22 4832.04 305.75 o 12 2 3 5343.86 4792.73 298.46 o 14 2 3 926.02 814.14 67.38 o 16 2 3 855.04 1216.59 76.87 o 18 2 3 1080.08 1023.73 93.06 o 20 2 3 6001.78 6042.00 588.15 o 22 2 3 681.70 769.48 80.88 o 24 2 3 2299.22 2409.78 227.06 o 26 2 3 2316.79 2557.24 275.60 o 28 2 3 230.96 222.24 60.00 o 30 2 3 1163.80 888.52 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