#------------------------------------------------------------------------------ #$Date: 2021-02-27 07:46:51 +0200 (Sat, 27 Feb 2021) $ #$Revision: 262294 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/23/2022338.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_2022338 _cell_angle_alpha 90.000 _cell_angle_beta 90.785 _cell_angle_gamma 90.000 _cell_length_a 17.5536 _cell_length_b 16.6395 _cell_length_c 22.2672 _exptl_crystal_F_000 2668.00 _reflns_d_resolution_high 0.8384 _cod_data_source_file yd30142sup3.hkl _cod_data_source_block 2 _shelx_title ' kmc2_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 388.52 _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 2 0 0 40134.49 38296.20 1316.07 o 4 0 0 150946.77 131063.41 1035.13 o 6 0 0 64404.88 60365.59 416.19 o 8 0 0 14354.69 13827.03 119.66 o 10 0 0 3546.18 3231.21 53.95 o 12 0 0 759.36 1040.29 43.63 o 14 0 0 8885.97 8478.13 109.89 o 16 0 0 2587.69 2285.33 78.16 o 18 0 0 40.29 144.32 53.52 o 20 0 0 1491.60 1372.44 137.84 o 2 1 0 86.73 468.01 9.12 o 3 1 0 708.98 879.06 11.27 o 4 1 0 146.94 103.88 6.23 o 5 1 0 59.61 21.69 6.16 o 6 1 0 296.19 397.69 14.40 o 7 1 0 638.12 627.74 17.92 o 8 1 0 826.21 963.23 21.07 o 9 1 0 111.29 62.87 11.40 o 10 1 0 518.61 552.49 19.23 o 11 1 0 2156.02 2196.94 34.99 o 12 1 0 117.31 145.33 17.59 o 13 1 0 256.79 191.55 20.45 o 14 1 0 35.89 85.08 20.88 o 15 1 0 347.15 359.75 27.62 o 16 1 0 1012.97 1337.26 47.46 o 17 1 0 96.99 138.28 32.23 o 18 1 0 474.20 518.61 39.31 o 19 1 0 11.30 59.27 48.58 o 20 1 0 98.11 133.43 64.52 o 0 2 0 38292.19 42118.41 543.13 o 1 2 0 1475.96 975.44 12.30 o 2 2 0 2813.22 4133.00 25.37 o 3 2 0 89196.25 79910.21 419.32 o 4 2 0 26.64 78.51 6.59 o 5 2 0 138563.30 133047.34 629.81 o 6 2 0 2666.30 3520.49 29.75 o 7 2 0 49235.86 49431.53 270.89 o 8 2 0 1414.53 1393.07 25.50 o 9 2 0 8597.73 8337.78 62.73 o 10 2 0 1519.03 1435.16 28.04 o 11 2 0 3385.88 3489.75 40.32 o 12 2 0 10075.69 9679.52 72.64 o 13 2 0 3879.31 3566.96 50.39 o 14 2 0 1443.15 1308.47 39.31 o 15 2 0 2322.48 2257.43 55.71 o 16 2 0 12447.90 12921.20 113.77 o 17 2 0 455.06 320.71 34.52 o 18 2 0 5217.24 5777.07 117.63 o 19 2 0 2.99 -16.70 52.81 o 20 2 0 866.09 978.42 101.54 o 1 3 0 26926.38 24567.40 130.93 o 2 3 0 7662.53 6901.72 41.02 o 3 3 0 15576.55 15934.90 86.18 o 4 3 0 3266.39 2641.16 24.92 o 5 3 0 141.61 177.30 10.62 o 6 3 0 7059.99 7376.91 54.94 o 7 3 0 2441.69 2945.13 31.45 o 8 3 0 1790.85 1787.08 43.46 o 9 3 0 58.72 89.24 12.52 o 10 3 0 1012.34 1027.65 27.73 o 11 3 0 1321.77 1261.19 31.11 o 12 3 0 391.68 380.13 20.94 o 13 3 0 1138.01 1268.10 35.92 o 14 3 0 165.37 208.51 21.54 o 15 3 0 519.27 483.17 28.85 o 16 3 0 257.54 187.15 29.99 o 17 3 0 387.42 554.23 38.61 o 18 3 0 375.10 327.88 46.62 o 19 3 0 640.81 746.72 65.19 o 20 3 0 53.26 7.93 71.01 o 0 4 0 573.19 77.15 10.54 o 1 4 0 13230.30 14794.04 84.66 o 2 4 0 22834.59 26872.48 135.58 o 3 4 0 62629.10 61286.32 303.02 o 4 4 0 34757.54 34042.74 195.62 o 5 4 0 5744.50 6155.45 46.58 o 6 4 0 15884.15 15408.08 94.69 o 7 4 0 4231.63 4306.60 47.55 o 8 4 0 170.67 260.31 16.57 o 9 4 0 28602.98 29474.25 173.08 o 10 4 0 4353.38 4463.97 48.37 o 11 4 0 9528.48 10152.40 87.53 o 12 4 0 5132.62 5348.03 65.04 o 13 4 0 2805.99 2721.76 49.73 o 14 4 0 3397.49 3337.90 67.56 o 15 4 0 279.54 218.63 29.73 o 16 4 0 1747.56 1912.10 63.98 o 17 4 0 273.24 189.99 39.70 o 18 4 0 439.21 565.66 54.09 o 19 4 0 12.14 58.81 57.57 o 20 4 0 1348.22 1249.99 93.79 o 1 5 0 2983.52 4188.41 34.18 o 2 5 0 84.52 170.72 8.85 o 3 5 0 10518.72 11569.26 72.96 o 4 5 0 5162.28 5154.42 38.95 o 5 5 0 13734.96 13794.55 82.68 o 6 5 0 81.43 143.06 11.69 o 7 5 0 43.82 30.78 11.02 o 8 5 0 726.86 627.44 21.88 o 9 5 0 1115.39 1261.83 31.36 o 10 5 0 500.50 427.81 20.31 o 11 5 0 1368.81 1312.91 35.72 o 12 5 0 991.49 1187.89 46.70 o 13 5 0 4954.06 5440.26 73.96 o 14 5 0 631.83 566.00 34.83 o 15 5 0 2523.22 2643.28 64.44 o 16 5 0 52.85 -16.31 35.32 o 17 5 0 125.13 62.32 40.89 o 18 5 0 1.08 94.06 48.53 o 19 5 0 43.52 104.39 58.98 o 20 5 0 122.81 107.15 85.95 o 0 6 0 98.28 103.42 16.25 o 1 6 0 4795.24 5286.52 48.96 o 2 6 0 2600.35 2762.06 28.56 o 3 6 0 24996.13 25465.29 137.79 o 4 6 0 9533.80 8747.87 59.67 o 5 6 0 115.05 87.92 12.17 o 6 6 0 9671.42 9008.84 61.13 o 7 6 0 29708.87 31141.92 173.52 o 8 6 0 11729.33 12199.80 84.78 o 9 6 0 1139.41 1279.57 31.29 o 10 6 0 195.10 206.40 17.80 o 11 6 0 53.40 68.73 18.94 o 12 6 0 10701.02 11343.22 91.31 o 13 6 0 6503.74 5996.86 75.74 o 14 6 0 7065.83 7529.16 102.67 o 15 6 0 3036.31 3066.45 92.73 o 16 6 0 1262.28 1124.43 67.49 o 17 6 0 23.35 -13.88 46.86 o 18 6 0 403.08 370.07 59.56 o 19 6 0 1978.06 2033.85 105.47 o 1 7 0 2879.82 3169.70 37.69 o 2 7 0 2805.39 3673.25 32.59 o 3 7 0 1181.11 1468.30 23.12 o 4 7 0 2.85 105.33 10.62 o 5 7 0 7422.49 8290.11 62.36 o 6 7 0 443.39 783.81 24.55 o 7 7 0 560.92 478.55 18.61 o 8 7 0 4.52 14.17 14.58 o 9 7 0 184.13 139.02 17.23 o 10 7 0 1946.75 2064.97 39.53 o 11 7 0 165.22 219.13 21.79 o 12 7 0 66.72 108.15 23.58 o 13 7 0 951.88 929.67 38.57 o 14 7 0 1258.73 1382.32 59.71 o 15 7 0 227.64 289.67 39.61 o 16 7 0 2260.37 2414.45 82.47 o 17 7 0 3.57 91.43 46.25 o 18 7 0 502.43 701.23 65.77 o 19 7 0 487.26 748.69 89.06 o 0 8 0 9595.12 9988.33 112.32 o 1 8 0 3882.34 3677.24 41.83 o 2 8 0 2763.13 2789.68 35.33 o 3 8 0 4857.51 3795.87 35.87 o 4 8 0 914.08 819.78 22.28 o 5 8 0 8709.21 8559.71 62.15 o 6 8 0 416.79 397.79 18.65 o 7 8 0 2260.01 2346.48 33.69 o 8 8 0 5912.11 5889.28 58.77 o 9 8 0 1248.72 1266.87 37.05 o 10 8 0 1279.36 1257.00 36.58 o 11 8 0 4321.76 4112.41 57.49 o 12 8 0 3931.90 3908.30 60.91 o 13 8 0 426.56 433.65 31.93 o 14 8 0 67.07 131.93 33.83 o 15 8 0 1970.12 2006.82 74.35 o 16 8 0 88.53 218.58 50.72 o 17 8 0 262.69 275.98 59.63 o 18 8 0 27.74 -25.44 65.90 o 19 8 0 2333.33 2632.15 122.12 o 1 9 0 26.92 17.66 13.20 o 2 9 0 10771.24 11146.85 89.91 o 3 9 0 3331.84 4171.47 38.98 o 4 9 0 5059.77 5351.18 47.39 o 5 9 0 244.77 206.29 15.42 o 6 9 0 162.45 130.84 14.86 o 7 9 0 1303.29 1171.99 30.79 o 8 9 0 1087.74 1039.34 30.13 o 9 9 0 3930.32 4031.70 54.22 o 10 9 0 1500.90 1549.65 56.05 o 11 9 0 6.89 -25.15 25.15 o 12 9 0 550.94 415.69 31.16 o 13 9 0 709.20 657.36 36.05 o 14 9 0 365.78 380.83 36.54 o 15 9 0 1151.63 1215.41 85.41 o 16 9 0 1682.15 1451.75 91.60 o 17 9 0 547.11 611.14 69.23 o 18 9 0 111.31 64.62 64.89 o 0 10 0 470.12 273.92 24.75 o 1 10 0 814.33 653.00 25.62 o 2 10 0 32.67 33.05 16.67 o 3 10 0 19899.83 21247.90 135.76 o 4 10 0 8445.94 8656.62 63.13 o 5 10 0 6230.82 6740.81 57.39 o 6 10 0 1227.64 919.98 29.90 o 7 10 0 3274.28 3405.12 44.89 o 8 10 0 2741.65 2680.29 41.67 o 9 10 0 4981.03 4946.60 68.24 o 10 10 0 8.27 56.37 25.49 o 11 10 0 1995.36 1869.19 54.83 o 12 10 0 8.39 13.99 29.12 o 13 10 0 27.93 35.55 32.75 o 14 10 0 4.53 -14.27 37.30 o 15 10 0 254.95 218.29 47.88 o 16 10 0 29.00 69.06 65.01 o 17 10 0 330.18 391.04 71.04 o 18 10 0 24.96 29.12 80.30 o 1 11 0 2550.20 2122.05 41.86 o 2 11 0 3022.20 3343.42 51.72 o 3 11 0 4694.52 4153.73 58.07 o 4 11 0 2872.01 3102.66 37.60 o 5 11 0 5229.20 5530.80 52.07 o 6 11 0 60.44 90.81 19.05 o 7 11 0 527.09 489.75 26.74 o 8 11 0 729.13 709.80 31.06 o 9 11 0 6805.64 6867.62 70.60 o 10 11 0 1206.67 1196.72 47.14 o 11 11 0 1409.62 1351.07 56.06 o 12 11 0 243.11 210.47 39.84 o 13 11 0 386.22 267.84 38.58 o 14 11 0 70.96 132.16 45.24 o 15 11 0 0.71 48.33 57.84 o 16 11 0 102.18 138.61 74.27 o 17 11 0 130.22 147.08 75.88 o 0 12 0 841.11 906.84 46.60 o 1 12 0 186.17 234.52 21.13 o 2 12 0 578.04 498.62 26.89 o 3 12 0 392.06 381.92 26.77 o 4 12 0 2976.69 2881.76 46.26 o 5 12 0 1134.03 1134.23 32.74 o 6 12 0 2773.03 2814.95 46.03 o 7 12 0 2567.25 2532.32 49.54 o 8 12 0 2325.66 2429.57 54.16 o 9 12 0 7308.12 7254.13 77.43 o 10 12 0 473.06 444.60 35.54 o 11 12 0 1089.14 1022.74 46.20 o 12 12 0 15.76 -2.84 57.33 o 13 12 0 1183.63 1211.75 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6007.24 6454.56 97.79 o 2 15 0 178.84 205.60 35.25 o 3 15 0 84.63 56.04 33.10 o 4 15 0 635.86 607.72 44.64 o 5 15 0 194.04 230.29 37.50 o 6 15 0 24.93 16.20 28.80 o 7 15 0 409.04 409.29 36.12 o 8 15 0 2241.47 2284.13 81.15 o 9 15 0 2017.89 1724.27 70.58 o 10 15 0 883.60 796.45 60.53 o 11 15 0 962.10 1060.14 69.57 o 12 15 0 292.01 252.85 64.16 o 13 15 0 1008.88 1335.43 91.97 o 0 16 0 127.65 292.15 59.30 o 1 16 0 199.36 181.21 41.30 o 2 16 0 421.04 598.40 50.85 o 3 16 0 445.16 418.64 56.16 o 4 16 0 9.69 72.14 41.41 o 5 16 0 518.41 486.54 45.84 o 6 16 0 39.05 -46.95 49.00 o 7 16 0 530.71 612.82 64.89 o 8 16 0 429.74 332.27 53.80 o 9 16 0 38.52 -32.52 50.23 o 10 16 0 485.28 262.84 89.39 o 11 16 0 23.47 20.51 62.67 o 12 16 0 457.24 523.13 126.24 o 1 17 0 4423.24 4508.60 127.05 o 2 17 0 242.11 120.05 58.72 o 3 17 0 3.35 -29.93 55.74 o 4 17 0 254.35 131.80 57.42 o 5 17 0 93.02 8.81 55.00 o 6 17 0 81.97 123.08 58.92 o 7 17 0 131.62 225.64 63.20 o 8 17 0 87.68 187.21 68.72 o 9 17 0 649.39 534.46 82.16 o 10 17 0 276.85 242.98 81.29 o 0 18 0 513.59 567.38 137.65 o 1 18 0 69.47 180.96 71.35 o 2 18 0 1.35 37.74 60.83 o 3 18 0 8.06 49.97 63.47 o 4 18 0 39.93 106.17 63.94 o 5 18 0 15.89 194.63 69.52 o 6 18 0 109.41 183.00 75.81 o 7 18 0 270.21 280.72 70.69 o 8 18 0 268.93 247.65 86.91 o 1 19 0 2093.85 1873.37 120.67 o 2 19 0 1399.61 1464.51 116.64 o 3 19 0 38.12 138.89 75.81 o 4 19 0 48.57 106.90 77.52 o 5 19 0 567.37 572.54 87.74 o 6 19 0 644.96 1000.61 207.07 o -19 0 1 1364.53 1599.90 109.65 o -17 0 1 5711.70 6066.67 117.13 o -15 0 1 142.81 242.45 37.78 o -13 0 1 847.84 807.40 47.09 o -11 0 1 802.16 966.29 39.19 o -9 0 1 8757.29 9579.31 90.74 o -7 0 1 836.60 755.00 37.81 o -5 0 1 1511.34 2639.52 36.79 o -3 0 1 289.58 236.34 15.82 o 3 0 1 2255.73 2179.91 24.19 o 5 0 1 1604.30 1115.99 23.83 o 7 0 1 11060.71 10218.74 96.89 o 9 0 1 10909.57 11197.00 105.65 o 11 0 1 71.72 79.18 20.74 o 13 0 1 675.44 662.37 36.20 o 15 0 1 10.73 0.53 32.66 o 17 0 1 39.09 166.23 58.70 o 19 0 1 1.58 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31.04 o 16 1 1 290.34 327.02 34.70 o 17 1 1 655.98 746.24 42.82 o 18 1 1 398.43 471.65 40.43 o 19 1 1 1507.92 1528.54 84.02 o 20 1 1 150.05 84.56 63.46 o -20 2 1 7.60 120.75 66.33 o -19 2 1 87.50 78.63 76.71 o -18 2 1 463.91 608.96 48.64 o -17 2 1 1471.97 1466.62 49.25 o -16 2 1 324.48 371.71 33.18 o -15 2 1 3016.20 3072.05 54.05 o -14 2 1 7.66 11.25 21.98 o -13 2 1 3934.95 3922.25 48.85 o -12 2 1 921.85 904.24 36.37 o -11 2 1 7028.20 7119.47 58.87 o -10 2 1 4913.06 4645.18 45.63 o -9 2 1 258.24 236.92 14.04 o -8 2 1 3206.97 2497.04 29.68 o -7 2 1 9755.10 9101.50 62.07 o -6 2 1 17060.81 17880.25 218.05 o -5 2 1 23645.96 20962.59 109.05 o -4 2 1 4793.20 4528.44 30.40 o -3 2 1 10084.29 11467.53 61.32 o -2 2 1 487.52 1027.90 11.23 o -1 2 1 223.80 116.28 4.72 o 0 2 1 1440.05 878.61 10.30 o 1 2 1 261.17 702.32 10.48 o 2 2 1 88.71 107.19 5.33 o 3 2 1 13723.29 14765.83 79.94 o 4 2 1 8929.00 7668.38 49.81 o 5 2 1 20.10 73.72 16.39 o 6 2 1 40696.21 41326.30 212.01 o 7 2 1 340.46 502.60 34.61 o 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