#------------------------------------------------------------------------------ #$Date: 2023-11-08 05:00:31 +0200 (Wed, 08 Nov 2023) $ #$Revision: 287486 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/23/2312342.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_2312342 _cell_angle_alpha 90.000 _cell_angle_beta 127.197 _cell_angle_gamma 90.000 _cell_length_a 35.2884 _cell_length_b 3.3723 _cell_length_c 27.8448 _exptl_crystal_F_000 1696.00 _reflns_d_resolution_high 0.7970 _cod_data_source_file xk51024.9GPa_SRsup7.hkl _cod_data_source_block 4.9GPa_SR _shelx_title ' 4p9GPa_SR in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 356.43 _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 3 1 0 4149.01 3227.84 402.44 o 0 2 0 1788.95 1687.08 127.57 o 2 2 0 16766.29 13554.90 262.24 o 4 2 0 8014.92 7183.36 229.49 o 6 2 0 1061.45 345.85 162.95 o 1 3 0 47.73 37.19 18.73 o 3 3 0 105.15 49.79 47.44 o 5 3 0 2086.92 1953.43 222.09 o 7 3 0 2746.80 1701.15 216.33 o 0 4 0 266.09 619.05 120.93 o 2 4 0 1808.14 1656.11 273.39 o 4 4 0 41.36 17.40 38.02 o 6 4 0 621.93 631.62 124.96 o 8 4 0 13.03 27.28 32.47 o 10 4 0 0.33 160.71 114.18 o -3 1 1 8626.45 7910.03 217.69 o -1 1 1 330.35 878.73 58.37 o 1 1 1 3149.90 2603.67 92.93 o -6 2 1 1473.23 879.92 244.91 o -4 2 1 4297.61 2473.44 196.22 o -2 2 1 2278.18 1597.01 86.55 o 0 2 1 2568.44 2060.99 100.88 o 2 2 1 4018.39 3283.66 235.35 o 4 2 1 13317.30 10459.37 376.77 o -7 3 1 3.53 56.67 20.07 o -5 3 1 54.48 142.31 37.90 o -3 3 1 172.56 198.84 41.23 o -1 3 1 92.48 74.69 23.29 o 1 3 1 83.28 66.45 21.40 o 3 3 1 13.98 17.38 10.50 o 5 3 1 840.46 573.97 100.14 o 7 3 1 3315.87 3334.26 376.89 o -10 4 1 151.07 106.33 61.88 o -8 4 1 5.50 -3.97 23.09 o -6 4 1 14.12 9.28 15.30 o -4 4 1 292.74 147.84 83.43 o -2 4 1 27.87 27.42 8.81 o 0 4 1 52.51 71.51 30.18 o 2 4 1 339.27 320.23 77.30 o 4 4 1 64.79 8.78 19.99 o 6 4 1 1.32 4.77 28.17 o 8 4 1 3.06 -6.93 18.36 o -1 1 2 363.93 637.53 106.11 o 1 1 2 53128.11 54255.19 596.52 o -6 2 2 26372.51 21097.94 419.26 o -4 2 2 3066.08 3997.33 172.27 o -2 2 2 12069.84 9400.66 281.40 o 2 2 2 961.81 597.75 59.77 o 4 2 2 523.56 589.65 100.85 o -9 3 2 434.32 334.36 107.73 o -7 3 2 742.32 781.11 217.14 o -5 3 2 3.14 6.20 12.55 o -3 3 2 581.00 443.99 60.60 o -1 3 2 4.16 11.08 16.45 o 1 3 2 876.55 1177.31 98.14 o 3 3 2 1256.32 1226.46 150.63 o 5 3 2 3532.18 2807.65 240.26 o 7 3 2 1108.37 912.50 189.07 o -10 4 2 341.09 291.45 87.28 o -8 4 2 193.50 139.08 62.04 o -6 4 2 69.42 68.80 37.06 o -4 4 2 66.28 41.12 33.52 o -2 4 2 1474.74 1197.80 121.88 o 0 4 2 149.58 164.67 49.36 o 2 4 2 231.77 244.81 59.93 o 4 4 2 25.01 -2.35 22.90 o 6 4 2 32.31 15.70 10.59 o 8 4 2 13.92 45.93 34.56 o -5 1 3 7485.66 9303.15 258.11 o -3 1 3 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40.98 o -4 2 4 1302.25 988.34 75.61 o -2 2 4 1376.92 1111.56 83.06 o 0 2 4 2487.76 1832.63 117.43 o 2 2 4 1026.48 949.43 102.37 o -11 3 4 74.19 324.90 150.96 o -9 3 4 1306.17 957.28 180.04 o -7 3 4 313.92 396.11 69.64 o -5 3 4 552.42 401.27 60.24 o -3 3 4 77.32 114.08 29.43 o -1 3 4 1869.51 1514.23 114.26 o 1 3 4 1374.74 1433.41 147.15 o 3 3 4 4541.52 4723.41 571.25 o -12 4 4 60.25 5.39 52.05 o -10 4 4 0.48 -5.43 23.58 o -8 4 4 25.65 17.43 15.34 o -6 4 4 0.33 3.71 20.32 o -4 4 4 34.96 12.89 22.96 o -2 4 4 101.23 36.12 35.14 o 0 4 4 0.34 -9.48 9.56 o 2 4 4 15.80 8.81 30.12 o 4 4 4 1.17 21.22 26.13 o 6 4 4 591.91 380.50 100.60 o -7 1 5 26400.36 30146.58 494.64 o -5 1 5 31233.82 27822.59 424.81 o -3 1 5 13356.24 15504.81 345.98 o -1 1 5 4116.54 5126.49 452.91 o -10 2 5 1865.10 1558.45 244.05 o -8 2 5 3597.04 2726.59 150.67 o -6 2 5 56.56 100.23 26.03 o -4 2 5 8742.45 7659.88 235.51 o -2 2 5 5896.40 5233.94 161.79 o 0 2 5 6179.02 4412.08 264.44 o 2 2 5 210.11 369.39 138.90 o -11 3 5 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6 2098.97 1842.96 152.54 o -3 3 6 1530.40 1168.30 120.99 o -1 3 6 4355.08 3865.85 213.67 o 1 3 6 463.11 463.44 86.68 o 3 3 6 1177.90 702.04 289.63 o -14 4 6 382.63 119.97 145.58 o -12 4 6 32.50 53.90 35.68 o -10 4 6 303.22 341.50 77.12 o -8 4 6 0.00 -6.32 19.14 o -6 4 6 355.52 448.68 117.06 o -4 4 6 8.53 6.98 23.19 o -2 4 6 681.50 663.07 92.82 o 0 4 6 0.12 17.91 26.05 o 2 4 6 453.32 358.67 88.44 o 4 4 6 227.16 48.38 39.16 o -9 1 7 497.59 467.55 67.47 o -7 1 7 118.45 204.13 48.99 o -5 1 7 493.59 708.11 78.98 o -3 1 7 17904.95 17939.07 648.58 o -1 1 7 2854.88 3653.18 252.42 o -10 2 7 2569.40 2770.19 200.00 o -8 2 7 5.80 36.02 18.15 o -6 2 7 1761.58 1525.35 89.55 o -4 2 7 534.35 555.32 96.81 o -2 2 7 12228.50 11961.63 317.81 o 0 2 7 736.82 1098.88 162.67 o 2 2 7 1440.26 777.03 176.93 o -13 3 7 88.03 68.58 52.59 o -11 3 7 245.72 256.81 59.86 o -9 3 7 9.14 6.45 13.34 o -7 3 7 362.99 380.66 62.18 o -5 3 7 49.08 17.81 19.23 o -3 3 7 349.49 472.53 61.70 o -1 3 7 7.11 -1.79 9.92 o 1 3 7 55.47 26.09 27.04 o 3 3 7 1259.33 886.26 195.25 o -14 4 7 3.65 46.70 30.63 o -12 4 7 136.37 79.53 55.97 o -10 4 7 54.92 -28.09 28.49 o -8 4 7 514.61 395.35 106.02 o -6 4 7 62.16 119.20 46.13 o -4 4 7 81.27 50.15 30.37 o -2 4 7 27.58 52.37 27.45 o 0 4 7 38.51 12.11 15.94 o 2 4 7 31.73 36.33 10.97 o -8 0 8 66228.03 67183.45 832.16 o -6 0 8 16533.04 19802.78 273.33 o -4 0 8 10519.99 19471.70 1567.35 o -9 1 8 3003.03 3169.43 305.49 o -7 1 8 2166.01 2037.67 130.15 o -5 1 8 2271.80 3912.90 550.60 o -3 1 8 242.74 366.59 66.55 o -1 1 8 2425.62 2469.55 924.23 o -12 2 8 7631.57 6395.49 463.98 o -10 2 8 3601.27 2520.67 197.75 o -8 2 8 3207.02 2568.07 142.44 o -6 2 8 11158.82 11064.09 219.60 o -4 2 8 841.73 1096.23 82.41 o -2 2 8 5063.88 5376.10 214.99 o 0 2 8 515.40 430.70 257.61 o -13 3 8 277.56 145.79 61.92 o -11 3 8 2779.60 2059.68 171.59 o -9 3 8 1505.09 1073.65 112.63 o -7 3 8 2646.95 2268.35 190.36 o -5 3 8 25.50 34.69 26.30 o -3 3 8 937.79 1159.43 148.93 o -1 3 8 759.25 590.95 99.34 o 1 3 8 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2061.87 156.88 o -7 1 13 40.23 76.64 39.87 o -5 1 13 2550.18 3090.46 520.74 o -3 1 13 235.64 972.01 199.78 o -16 2 13 289.66 302.43 79.01 o -14 2 13 26.52 134.10 55.87 o -12 2 13 179.00 119.74 40.35 o -10 2 13 133.43 93.20 57.37 o -8 2 13 32.66 72.46 58.21 o -6 2 13 158.02 99.26 45.62 o -4 2 13 669.68 881.33 149.16 o -2 2 13 265.11 267.15 137.10 o -17 3 13 3.14 13.23 38.24 o -15 3 13 80.50 123.72 38.75 o -13 3 13 13.52 -2.57 18.77 o -11 3 13 396.08 338.33 61.73 o -9 3 13 1902.06 1768.08 221.87 o -7 3 13 511.10 351.57 56.37 o -5 3 13 58.22 66.75 28.34 o -3 3 13 1124.10 1324.57 149.88 o -1 3 13 27.29 83.53 67.00 o -14 0 14 1556.57 1053.64 159.98 o -12 0 14 20052.48 22595.51 746.04 o -8 0 14 31867.76 42161.61 1619.35 o -6 0 14 5428.00 8274.60 442.78 o -15 1 14 4554.61 3269.39 204.68 o -13 1 14 3460.13 3026.17 192.22 o -11 1 14 14542.89 15124.47 410.09 o -9 1 14 2896.81 4138.25 241.24 o -7 1 14 2888.55 3005.43 220.29 o -5 1 14 1214.97 911.21 372.41 o -18 2 14 4514.14 3095.56 356.84 o -16 2 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22.69 o -15 1 26 3154.41 3949.98 264.32 o -13 1 26 392.18 483.79 85.08 o -11 1 26 205.22 297.47 84.98 o -9 1 26 132.72 195.20 96.75 o -28 2 26 13.38 -8.59 20.38 o -26 2 26 215.83 356.16 97.85 o -24 2 26 25.14 22.41 10.51 o -22 2 26 104.01 181.48 62.34 o -20 2 26 73.92 115.62 40.38 o -18 2 26 658.49 1008.33 150.43 o -16 2 26 3.83 15.95 32.60 o -14 2 26 146.29 210.99 75.11 o -12 2 26 75.97 47.29 14.63 o -10 2 26 1467.42 2487.40 411.38 o -27 1 27 94.05 49.41 43.54 o -25 1 27 55.09 79.41 31.48 o -23 1 27 14.93 156.78 42.03 o -21 1 27 188.59 265.75 61.98 o -19 1 27 25.60 50.60 34.46 o -17 1 27 1.93 86.70 35.92 o -15 1 27 2.43 17.26 19.03 o -13 1 27 240.11 386.88 85.06 o -11 1 27 19.97 14.19 47.79 o -28 2 27 95.47 131.41 70.80 o -26 2 27 4.37 54.08 33.94 o -24 2 27 107.36 144.50 38.87 o -22 2 27 535.79 508.24 119.27 o -20 2 27 30.31 15.54 35.59 o -18 2 27 58.39 117.69 41.76 o -16 2 27 4.77 -18.90 38.03 o -14 2 27 286.44 241.36 64.41 o -12 2 27 11.17 -35.77 39.14 o -10 2 27 60.95 104.51 77.71 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