#------------------------------------------------------------------------------ #$Date: 2024-01-12 04:40:31 +0200 (Fri, 12 Jan 2024) $ #$Revision: 289053 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/23/2312383.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_2312383 _cell_angle_alpha 90.000 _cell_angle_beta 90.245 _cell_angle_gamma 90.000 _cell_length_a 14.5524 _cell_length_b 18.5525 _cell_length_c 8.1383 _exptl_crystal_F_000 1072.00 _reflns_d_resolution_high 0.7925 _cod_data_source_file yv50145sup3.hkl _cod_data_source_block 5 _shelx_title ' pc38_auto_a.res in C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 317.29 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 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 18171.12 18736.75 639.36 o 4 0 0 14073.41 16797.63 579.82 o 6 0 0 2319.98 2014.30 96.22 o 8 0 0 31786.62 33784.49 1193.12 o 10 0 0 3264.26 3538.02 172.29 o 12 0 0 5153.60 4608.66 177.50 o 14 0 0 4.58 8.72 12.83 o 16 0 0 3114.75 2902.52 142.93 o 1 1 0 4705.79 4568.12 159.46 o 3 1 0 18858.52 20293.80 698.49 o 5 1 0 26657.38 28559.83 699.35 o 7 1 0 2470.77 2346.96 114.76 o 9 1 0 2566.13 3006.88 231.58 o 11 1 0 1939.89 2026.16 71.61 o 13 1 0 2675.39 2625.19 144.73 o 15 1 0 400.62 468.74 36.00 o 17 1 0 881.10 793.09 38.38 o 0 2 0 3306.83 3405.97 119.97 o 2 2 0 1734.32 1822.26 71.76 o 4 2 0 24107.07 25190.47 616.13 o 6 2 0 162.02 196.06 19.04 o 8 2 0 3678.63 4225.76 161.69 o 10 2 0 314.73 357.59 22.38 o 12 2 0 626.97 649.75 38.04 o 14 2 0 2.68 4.21 9.62 o 16 2 0 329.68 287.47 25.45 o 1 3 0 39773.15 39264.69 1340.86 o 3 3 0 8268.00 7523.37 270.62 o 5 3 0 681.73 467.80 51.97 o 7 3 0 5940.46 6270.06 125.92 o 9 3 0 782.64 579.98 39.32 o 11 3 0 3898.15 4048.28 153.28 o 13 3 0 124.65 113.08 18.99 o 15 3 0 1177.63 1263.80 80.93 o 17 3 0 1009.16 989.54 68.16 o 0 4 0 23794.09 23127.57 792.51 o 2 4 0 61.99 102.93 13.53 o 4 4 0 12107.71 10688.73 273.61 o 6 4 0 4627.25 4179.53 123.74 o 8 4 0 4257.94 4172.07 83.06 o 10 4 0 5940.24 5950.04 151.41 o 12 4 0 249.35 276.18 24.60 o 14 4 0 2933.28 3063.59 155.35 o 16 4 0 1108.81 1174.01 52.86 o 1 5 0 7377.39 7028.74 251.17 o 3 5 0 6511.80 6233.52 238.95 o 5 5 0 12071.73 11600.85 245.85 o 7 5 0 78.71 125.69 10.35 o 9 5 0 1077.61 961.67 42.05 o 11 5 0 180.05 177.51 19.24 o 13 5 0 128.38 130.80 27.96 o 15 5 0 83.42 65.65 17.54 o 17 5 0 44.56 30.60 6.84 o 0 6 0 79735.98 80066.19 2723.61 o 2 6 0 1073.98 1479.53 48.98 o 4 6 0 1154.72 1104.62 66.15 o 6 6 0 1216.03 1150.05 56.10 o 8 6 0 5387.38 5535.38 135.37 o 10 6 0 283.94 283.14 34.04 o 12 6 0 296.02 295.03 29.97 o 14 6 0 1375.40 1406.11 90.11 o 16 6 0 712.65 698.78 37.14 o 1 7 0 9476.60 9504.29 341.48 o 3 7 0 8015.06 7443.18 286.35 o 5 7 0 13899.96 12768.67 272.85 o 7 7 0 13905.10 13896.53 260.06 o 9 7 0 1036.12 986.55 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93.85 o 11 11 0 1019.25 979.64 78.08 o 13 11 0 353.40 388.59 43.10 o 15 11 0 511.55 596.26 43.90 o 0 12 0 1.31 -3.11 7.82 o 2 12 0 1093.12 1186.54 45.40 o 4 12 0 1357.95 1401.07 60.14 o 6 12 0 25.44 26.86 10.99 o 8 12 0 91.41 83.52 17.89 o 10 12 0 1532.26 1727.10 171.49 o 12 12 0 108.87 117.77 24.26 o 14 12 0 431.18 381.17 36.58 o 1 13 0 289.68 278.73 18.50 o 3 13 0 1246.42 1141.24 64.83 o 5 13 0 1239.30 1212.84 57.74 o 7 13 0 2463.19 2636.83 90.38 o 9 13 0 36.16 36.68 10.35 o 11 13 0 94.73 63.85 19.64 o 13 13 0 1337.49 1405.41 82.39 o 0 14 0 17796.85 17059.39 453.01 o 2 14 0 2026.01 1876.31 55.45 o 4 14 0 1432.97 1458.20 62.69 o 6 14 0 1261.02 1332.08 46.33 o 8 14 0 10037.54 10075.43 379.47 o 10 14 0 3567.03 3597.11 174.80 o 12 14 0 1328.40 1240.63 77.58 o 1 15 0 1942.14 1852.33 66.37 o 3 15 0 5546.65 5560.94 144.64 o 5 15 0 6194.37 6443.92 132.74 o 7 15 0 1.67 -24.26 24.26 o 9 15 0 237.10 215.89 34.98 o 11 15 0 624.21 593.96 51.92 o 13 15 0 1822.00 1834.49 89.30 o 0 16 0 14494.67 14937.68 576.01 o 2 16 0 871.30 805.99 51.80 o 4 16 0 963.19 894.90 34.73 o 6 16 0 4.85 14.81 8.48 o 8 16 0 974.30 944.08 125.69 o 10 16 0 0.04 0.25 11.30 o 12 16 0 1138.38 1049.57 44.75 o 1 17 0 1706.08 1724.54 79.78 o 3 17 0 697.19 705.45 58.22 o 5 17 0 452.67 449.02 25.30 o 7 17 0 979.52 1008.05 52.34 o 9 17 0 1927.42 2025.01 76.92 o 11 17 0 55.70 57.79 10.04 o 0 18 0 4359.04 4507.38 225.11 o 2 18 0 2506.19 2720.89 89.22 o 4 18 0 2761.38 2909.68 91.60 o 6 18 0 465.53 469.18 23.78 o 8 18 0 95.52 125.08 25.46 o 10 18 0 313.95 334.68 21.59 o 1 19 0 407.74 405.63 53.32 o 3 19 0 631.83 712.65 48.25 o 5 19 0 1432.40 1554.21 56.61 o 7 19 0 11.77 3.42 5.08 o 9 19 0 3.16 -11.43 11.43 o 0 20 0 1235.65 1402.80 97.72 o 2 20 0 523.23 484.88 44.30 o 4 20 0 82.66 67.51 14.53 o 6 20 0 11.90 4.71 7.02 o 1 21 0 1406.69 1401.10 90.91 o 3 21 0 544.95 595.93 37.34 o 5 21 0 128.29 111.15 19.34 o 0 22 0 2729.31 2773.33 133.40 o 2 22 0 14.37 11.40 6.72 o 4 22 0 99.84 99.63 11.32 o 1 23 0 44.37 39.39 7.51 o 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26.71 o 4 2 1 18032.61 18448.68 319.84 o 6 2 1 4583.88 4278.79 84.31 o 8 2 1 54.58 61.67 7.19 o 10 2 1 1214.90 1205.95 122.63 o 12 2 1 255.17 262.40 38.29 o 14 2 1 1.77 -4.11 14.13 o 16 2 1 454.98 406.05 29.51 o -17 3 1 456.45 352.31 23.74 o -15 3 1 3884.62 4308.78 141.63 o -13 3 1 1411.13 1447.55 61.78 o -11 3 1 234.97 236.78 16.80 o -9 3 1 910.15 731.59 42.20 o -7 3 1 9760.94 9293.40 354.21 o -5 3 1 82.25 72.16 14.03 o -3 3 1 11656.78 11914.74 293.98 o -1 3 1 17081.69 18834.58 641.86 o 1 3 1 5796.38 5178.18 133.59 o 3 3 1 14205.20 12135.29 428.58 o 5 3 1 13771.41 12604.27 260.42 o 7 3 1 24085.14 23913.45 451.61 o 9 3 1 1053.88 908.32 45.56 o 11 3 1 3628.04 3670.07 175.20 o 13 3 1 9.48 4.11 10.42 o 15 3 1 3088.48 3250.21 113.49 o 17 3 1 525.68 566.27 45.10 o -16 4 1 563.21 571.02 34.66 o -14 4 1 2592.86 2563.45 138.92 o -12 4 1 153.82 157.89 15.36 o -10 4 1 4047.33 4222.93 127.50 o -8 4 1 7411.28 7579.50 175.09 o -6 4 1 1526.31 1157.42 126.94 o -4 4 1 3740.60 3376.91 142.83 o 0 4 1 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3953.11 68.79 o -2 6 1 11.99 3.31 4.81 o 0 6 1 7139.65 6909.16 178.34 o 2 6 1 48.44 49.62 5.13 o 4 6 1 5435.90 4962.92 189.03 o 6 6 1 997.63 895.28 58.53 o 8 6 1 10.85 8.01 4.62 o 10 6 1 1406.10 1266.24 60.07 o 12 6 1 2.78 3.81 9.62 o 14 6 1 757.27 740.79 60.64 o 16 6 1 159.95 152.67 16.15 o -15 7 1 321.60 315.12 37.69 o -13 7 1 7.63 11.73 12.23 o -11 7 1 3890.99 3827.22 83.31 o -9 7 1 1997.18 1909.58 59.69 o -7 7 1 247.54 172.24 10.74 o -5 7 1 385.36 255.73 14.47 o -3 7 1 13426.52 12874.28 471.68 o -1 7 1 22329.71 22880.07 462.36 o 1 7 1 9331.98 8808.93 225.85 o 3 7 1 2359.16 1977.30 73.99 o 5 7 1 4745.42 4204.68 120.00 o 7 7 1 13615.35 13399.82 490.72 o 9 7 1 4182.03 3546.68 99.06 o 11 7 1 4204.03 4106.12 142.10 o 13 7 1 1437.73 1501.63 94.62 o 15 7 1 2245.17 2434.86 122.18 o -16 8 1 638.63 632.81 97.87 o -14 8 1 857.74 811.85 64.85 o -12 8 1 1170.87 1068.03 47.21 o -10 8 1 949.40 867.06 60.24 o -8 8 1 719.61 804.03 51.88 o -6 8 1 13.98 17.25 5.39 o -4 8 1 3212.88 3121.20 83.01 o -2 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22060.70 392.08 o 2 10 1 25.52 21.59 5.01 o 4 10 1 202.38 193.53 17.63 o 6 10 1 5344.16 5896.55 249.07 o 8 10 1 8070.33 7841.57 282.29 o 10 10 1 2242.10 2267.74 75.59 o 12 10 1 158.29 205.07 32.37 o 14 10 1 3440.17 3740.03 171.59 o -15 11 1 2071.51 2199.12 104.44 o -13 11 1 4.84 14.33 13.43 o -11 11 1 339.60 377.46 48.11 o -9 11 1 589.12 557.62 54.17 o -7 11 1 2600.13 2627.33 137.38 o -5 11 1 779.87 825.58 63.65 o -3 11 1 1179.70 1221.55 40.84 o -1 11 1 2241.52 2191.75 68.99 o 1 11 1 13975.29 14476.48 242.34 o 3 11 1 526.16 500.72 23.84 o 5 11 1 923.95 942.91 46.17 o 7 11 1 4828.29 4873.67 158.27 o 9 11 1 6541.30 7105.42 457.64 o 11 11 1 1482.26 1676.93 107.75 o 13 11 1 1091.39 1223.99 80.38 o 15 11 1 1013.60 1092.29 62.64 o -14 12 1 890.58 826.29 57.03 o -12 12 1 4.70 3.71 9.52 o -10 12 1 891.37 960.79 78.18 o -8 12 1 86.06 49.14 13.38 o -6 12 1 1282.80 1359.25 68.28 o -4 12 1 471.20 468.18 24.53 o -2 12 1 333.90 402.52 31.07 o 0 12 1 83.46 93.55 10.91 o 2 12 1 712.90 755.33 30.20 o 4 12 1 865.01 944.45 39.96 o 6 12 1 1047.01 1032.39 39.81 o 8 12 1 13.86 15.65 8.47 o 10 12 1 116.52 119.57 26.76 o 12 12 1 324.07 324.24 39.39 o 14 12 1 393.49 431.48 37.99 o -13 13 1 58.45 47.31 15.64 o -11 13 1 369.34 338.87 42.80 o -9 13 1 13.75 2.60 9.46 o -7 13 1 1122.92 1141.84 50.03 o -5 13 1 184.94 196.63 20.02 o -3 13 1 3115.82 3600.16 102.61 o -1 13 1 616.69 591.62 27.24 o 1 13 1 1430.69 1303.17 47.82 o 3 13 1 743.16 654.73 41.17 o 5 13 1 406.93 442.99 27.57 o 7 13 1 182.07 183.02 19.01 o 9 13 1 124.02 132.98 19.42 o 11 13 1 623.13 547.65 51.52 o 13 13 1 783.89 779.88 55.63 o 15 13 1 6.39 7.22 6.31 o -12 14 1 4.99 8.92 9.82 o -10 14 1 5727.55 6270.91 271.12 o -8 14 1 1142.12 1210.66 90.21 o -6 14 1 257.85 285.74 28.84 o -4 14 1 3449.39 3331.87 101.56 o -2 14 1 4045.99 4035.10 121.32 o 0 14 1 4955.62 4933.98 102.14 o 2 14 1 96.73 98.85 18.59 o 4 14 1 344.53 296.20 19.74 o 6 14 1 3952.64 4127.92 119.94 o 8 14 1 3768.62 3768.99 128.68 o 10 14 1 18.55 18.24 15.23 o 12 14 1 19.04 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