#------------------------------------------------------------------------------ #$Date: 2020-11-10 07:01:55 +0200 (Tue, 10 Nov 2020) $ #$Revision: 259056 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/22/2022273.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_2022273 _cell_angle_alpha 90.000 _cell_angle_beta 123.290 _cell_angle_gamma 90.000 _cell_length_a 11.0710 _cell_length_b 18.8920 _cell_length_c 13.1147 _exptl_crystal_F_000 968.00 _reflns_d_resolution_high 0.7850 _cod_data_source_file ku3268Isup2.hkl _cod_data_source_block I _shelx_title ' H's' _shelx_refln_list_code 4 _shelx_f_calc_maximum 169.27 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 5863.78 5118.83 344.41 o 3 0 0 6149.17 6300.39 422.50 o 4 0 0 11333.01 12677.29 849.84 o 5 0 0 2505.91 2542.13 170.49 o 6 0 0 831.83 893.67 29.05 o 7 0 0 296.61 314.45 8.22 o 9 0 0 52.21 53.63 1.66 o 10 0 0 412.80 445.40 14.20 o 11 0 0 7.44 10.94 0.56 o 1 1 0 50.30 56.16 3.38 o 2 1 0 3539.46 3640.22 140.76 o 3 1 0 1414.42 1452.84 102.14 o 4 1 0 2369.22 2438.51 125.01 o 5 1 0 2570.87 2840.06 134.64 o 6 1 0 289.42 247.41 5.32 o 7 1 0 11.60 9.65 0.40 o 8 1 0 2370.65 2392.10 40.49 x 10 1 0 188.05 214.56 4.47 x 11 1 0 65.27 75.56 1.91 o 0 2 0 2959.10 2803.39 176.18 o 1 2 0 1908.70 1976.50 76.57 o 2 2 0 2070.15 2022.32 78.16 o 3 2 0 6506.12 6610.61 392.15 o 4 2 0 162.83 184.32 10.18 o 5 2 0 114.72 119.58 3.40 o 6 2 0 747.22 730.56 12.46 o 7 2 0 100.60 114.11 2.05 o 8 2 0 54.03 45.43 1.40 o 9 2 0 33.09 30.83 0.71 o 10 2 0 152.08 155.17 3.13 o 11 2 0 135.87 146.58 3.64 o 1 3 0 1431.12 1463.40 56.71 o 2 3 0 45.32 51.75 2.20 o 3 3 0 1276.44 1237.80 58.67 x 4 3 0 3236.07 3562.72 238.88 o 5 3 0 3421.95 3377.02 79.64 o 6 3 0 16.94 18.41 0.52 o 7 3 0 3255.03 3333.97 59.17 o 8 3 0 928.38 941.56 30.97 o 9 3 0 325.48 315.30 6.44 o 10 3 0 228.40 242.51 4.70 o 11 3 0 382.78 445.94 9.96 o 0 4 0 2855.76 3185.44 151.17 o 1 4 0 1078.29 1025.57 39.71 o 2 4 0 2424.95 2458.17 95.12 o 3 4 0 6924.55 7656.56 295.93 o 4 4 0 604.04 623.28 24.13 o 5 4 0 14.23 18.22 1.02 o 6 4 0 821.06 842.86 15.10 o 7 4 0 20.35 17.83 0.52 o 8 4 0 292.08 273.98 5.41 o 9 4 0 307.60 326.28 6.33 x 10 4 0 17.57 13.09 0.47 o 11 4 0 0.64 0.68 0.29 o 1 5 0 530.47 509.00 17.07 o 2 5 0 1522.85 1613.40 76.48 o 3 5 0 508.16 529.62 20.53 o 5 5 0 1001.13 1029.43 20.10 o 6 5 0 354.76 351.73 6.61 x 7 5 0 1.00 2.22 0.61 o 8 5 0 1.26 3.43 1.01 o 9 5 0 13.42 18.23 0.59 o 10 5 0 242.82 267.76 5.15 o 11 5 0 309.82 340.72 8.44 o 0 6 0 226.48 266.10 12.92 o 1 6 0 417.33 441.18 13.23 o 2 6 0 1126.38 1126.31 43.56 o 3 6 0 376.15 396.95 15.37 o 4 6 0 2693.53 2880.55 136.54 o 5 6 0 180.39 174.08 3.67 o 6 6 0 175.96 177.01 3.60 o 7 6 0 120.85 113.72 2.14 o 8 6 0 15.58 12.36 0.52 o 9 6 0 8.59 8.81 0.55 o 10 6 0 229.45 214.13 4.13 o 11 6 0 7.78 5.02 0.42 o 1 7 0 1696.45 1697.76 56.87 o 2 7 0 680.16 685.40 22.95 o 3 7 0 156.71 136.24 5.34 o 4 7 0 153.73 196.78 4.45 o 5 7 0 841.49 816.79 15.61 o 6 7 0 296.36 307.78 7.51 o 7 7 0 227.28 258.23 4.76 o 8 7 0 24.33 29.31 0.67 o 9 7 0 123.01 130.02 2.40 o 10 7 0 5.31 4.02 0.30 o 11 7 0 155.86 150.53 6.35 x 0 8 0 2573.11 2875.73 136.43 o 1 8 0 1011.34 1138.00 50.62 x 2 8 0 170.23 141.55 4.31 o 3 8 0 557.42 645.65 25.02 o 4 8 0 9.19 5.14 0.30 o 5 8 0 737.60 666.42 13.36 o 6 8 0 29.18 29.97 0.96 o 7 8 0 60.75 55.97 1.16 o 8 8 0 5.40 5.77 0.27 o 9 8 0 123.07 133.26 2.65 o 10 8 0 13.35 12.95 0.48 o 11 8 0 0.60 1.48 0.36 o 1 9 0 6900.52 8317.86 278.75 o 2 9 0 7.42 14.08 0.85 o 3 9 0 1120.80 1163.66 32.16 o 4 9 0 616.41 600.99 10.86 o 5 9 0 969.13 954.85 18.26 o 6 9 0 12.88 12.88 0.46 o 7 9 0 141.95 133.60 2.87 o 8 9 0 19.25 20.54 0.54 o 9 9 0 34.77 46.65 1.03 o 10 9 0 138.37 160.62 5.05 o 0 10 0 3551.14 3970.62 187.95 o 1 10 0 1526.43 1755.33 67.84 o 2 10 0 364.65 373.34 7.86 o 3 10 0 2888.09 3021.56 51.79 o 4 10 0 87.46 84.89 1.86 o 5 10 0 61.97 55.78 1.19 o 6 10 0 446.15 418.60 8.60 o 7 10 0 15.66 21.76 0.60 o 8 10 0 3.58 3.13 0.27 o 9 10 0 1.67 1.01 0.21 o 10 10 0 38.75 50.36 1.29 o 1 11 0 910.77 888.31 14.87 x 2 11 0 298.12 291.72 4.63 o 3 11 0 20.95 26.57 0.70 o 4 11 0 40.76 41.15 1.10 o 5 11 0 740.85 751.66 15.13 x 6 11 0 0.42 0.96 0.39 o 7 11 0 122.89 96.70 2.10 o 8 11 0 439.41 404.93 8.09 o 9 11 0 196.39 195.66 3.92 o 10 11 0 7.25 5.44 0.34 o 0 12 0 3720.80 3929.82 85.57 o 1 12 0 11.37 17.80 0.52 o 2 12 0 244.57 272.09 4.30 x 3 12 0 0.02 1.13 0.17 o 4 12 0 105.01 103.05 2.12 x 5 12 0 0.35 0.88 0.34 o 6 12 0 19.62 21.13 0.68 o 7 12 0 174.10 152.86 3.38 o 8 12 0 25.63 26.47 0.69 x 9 12 0 12.34 14.47 0.45 o 10 12 0 212.18 241.87 7.90 o 1 13 0 197.11 190.00 3.12 o 2 13 0 1574.59 1545.19 24.99 o 3 13 0 989.56 1025.18 24.53 o 4 13 0 43.76 31.67 0.73 o 5 13 0 382.71 369.30 30.58 o 6 13 0 364.02 354.49 7.78 o 7 13 0 256.89 231.26 10.52 o 8 13 0 137.03 139.43 3.01 o 9 13 0 192.77 202.10 4.27 o 0 14 0 389.28 386.72 13.58 o 1 14 0 2.53 2.93 0.77 o 2 14 0 400.98 418.50 6.82 o 3 14 0 212.79 196.78 3.86 o 4 14 0 16.55 15.49 0.47 o 5 14 0 34.16 38.23 1.00 o 6 14 0 31.15 26.34 0.69 o 7 14 0 144.40 130.35 2.83 o 8 14 0 3.05 4.08 0.28 o 9 14 0 11.87 14.81 0.58 o 1 15 0 0.81 3.44 0.19 o 2 15 0 51.07 57.42 1.10 o 3 15 0 165.48 163.28 2.88 o 4 15 0 143.34 133.51 3.23 o 5 15 0 333.48 333.38 7.26 o 6 15 0 142.78 137.35 7.38 x 7 15 0 37.80 30.32 0.80 o 8 15 0 11.08 7.74 0.36 o 9 15 0 39.83 36.20 1.24 o 0 16 0 2761.70 2739.49 66.17 o 1 16 0 27.02 27.48 0.68 o 2 16 0 51.30 53.95 1.55 o 3 16 0 925.19 907.45 16.53 o 4 16 0 910.09 911.76 18.13 o 5 16 0 22.03 21.44 0.64 o 6 16 0 158.74 156.28 3.50 o 7 16 0 491.96 502.76 10.00 o 8 16 0 29.73 29.43 0.93 o 1 17 0 10.13 5.95 0.31 o 2 17 0 2.11 1.00 0.18 o 3 17 0 613.48 608.57 12.90 o 4 17 0 9.04 7.86 0.43 o 5 17 0 137.42 133.31 3.27 o 6 17 0 138.72 134.15 2.82 x 7 17 0 102.85 101.54 2.26 o 8 17 0 37.44 40.67 1.34 o 0 18 0 397.10 354.92 10.11 o 1 18 0 94.18 102.41 2.26 o 2 18 0 355.64 367.39 7.30 o 3 18 0 125.36 117.08 2.98 o 4 18 0 30.45 29.19 0.73 o 5 18 0 48.93 51.82 1.47 o 6 18 0 82.97 87.82 1.74 o 7 18 0 8.22 11.65 0.54 o 1 19 0 84.58 83.76 2.18 o 2 19 0 655.31 683.06 16.66 o 3 19 0 324.16 325.35 7.08 o 4 19 0 0.61 1.15 0.31 o 5 19 0 21.60 22.27 0.78 o 6 19 0 0.25 0.09 0.29 o 7 19 0 61.08 66.45 3.79 o 0 20 0 5.35 4.13 0.46 o 1 20 0 9.98 10.19 0.47 o 2 20 0 95.62 97.14 2.19 o 3 20 0 109.22 102.76 2.44 o 4 20 0 210.30 204.85 5.01 o 5 20 0 69.06 63.42 1.58 o 6 20 0 32.37 29.28 1.87 o 1 21 0 8.66 6.33 0.38 o 2 21 0 212.68 220.89 4.74 o 3 21 0 63.23 68.16 1.67 o 4 21 0 88.70 86.15 2.45 o 5 21 0 14.35 9.71 0.74 o 0 22 0 29.73 29.14 1.24 o 1 22 0 22.82 18.38 0.82 o 2 22 0 4.48 4.58 0.40 o 3 22 0 33.40 29.64 1.79 o 4 22 0 81.32 81.78 2.53 o 1 23 0 24.03 23.74 1.19 o 2 23 0 116.98 104.04 3.68 o 3 23 0 37.47 35.19 1.39 o 0 24 0 0.22 0.07 0.50 o -12 1 1 1.85 2.57 0.25 o -11 1 1 325.96 368.63 7.63 o -10 1 1 17.68 24.18 0.63 x -9 1 1 57.64 61.00 1.20 o -8 1 1 792.05 802.89 13.37 o -7 1 1 344.66 333.00 5.93 o -6 1 1 817.75 809.39 15.80 o -5 1 1 1291.85 1335.40 63.35 o -4 1 1 359.13 445.41 30.26 o -3 1 1 10006.00 9565.68 370.05 o -2 1 1 95.50 104.48 6.96 o -1 1 1 3658.23 3587.45 120.93 o 0 1 1 1329.93 1341.85 45.44 o 1 1 1 18468.57 13125.92 888.91 o 2 1 1 5746.21 6377.14 301.80 o 3 1 1 4528.04 5187.83 347.90 o 4 1 1 393.67 402.85 19.13 o 5 1 1 162.49 153.96 3.19 o 6 1 1 242.91 216.11 3.86 o 7 1 1 990.41 938.83 16.12 o 8 1 1 348.73 335.10 6.36 o 9 1 1 77.40 73.97 2.70 o 10 1 1 21.11 22.36 0.67 o 11 1 1 1.96 1.28 0.20 o -12 2 1 42.52 43.03 2.47 o -11 2 1 310.27 327.67 6.68 o -10 2 1 117.19 115.25 2.29 o -9 2 1 93.29 91.96 1.73 o -8 2 1 395.49 384.02 6.68 o -7 2 1 827.85 824.97 14.66 o -6 2 1 494.93 492.93 10.53 o -5 2 1 28.06 33.64 1.73 o -4 2 1 2778.38 2964.77 99.36 o -3 2 1 0.01 7.50 5.85 o -2 2 1 1971.77 2134.10 101.49 o -1 2 1 401.34 405.42 13.59 o 0 2 1 294.16 259.44 10.33 o 1 2 1 4507.91 4505.25 150.83 o 2 2 1 4263.33 4861.21 230.20 o 3 2 1 943.05 1089.28 73.13 o 4 2 1 2672.12 3291.63 220.78 o 5 2 1 541.37 556.55 10.90 o 6 2 1 29.77 28.71 0.76 o 7 2 1 39.35 41.96 0.91 o 8 2 1 393.30 419.68 7.35 o 9 2 1 26.29 30.63 1.22 o 10 2 1 71.43 78.89 1.78 o 11 2 1 99.52 111.56 3.50 o -12 3 1 306.27 366.21 17.44 o -11 3 1 22.33 21.69 0.64 o -10 3 1 0.07 0.44 0.24 o -9 3 1 223.84 220.59 3.87 o -8 3 1 41.38 41.01 0.83 o -7 3 1 16.27 16.58 0.59 o -6 3 1 1180.04 1166.70 21.17 o -5 3 1 171.16 172.82 8.28 o -4 3 1 47.15 44.47 2.38 o -3 3 1 1447.16 1511.34 50.64 o -2 3 1 3109.66 2906.06 112.35 o -1 3 1 2957.70 2960.25 140.37 o 0 3 1 1014.74 1119.84 37.83 o 1 3 1 1139.81 1201.31 40.28 o 2 3 1 102.89 134.47 8.04 o 3 3 1 4447.47 5233.24 350.90 o 4 3 1 1280.57 1500.16 100.61 o 5 3 1 734.43 673.07 13.37 o 6 3 1 2000.41 1974.72 33.92 o 7 3 1 190.60 157.94 2.81 o 8 3 1 414.71 407.32 7.74 o 9 3 1 59.31 54.87 1.65 o 10 3 1 38.97 42.12 1.00 o 11 3 1 298.43 362.29 11.29 o -12 4 1 75.76 83.93 5.39 o 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841.71 32.66 o 2 5 1 765.51 852.60 32.95 o 3 5 1 6519.01 7298.77 345.82 o 4 5 1 325.42 317.67 15.16 o 5 5 1 567.45 507.41 9.29 o 6 5 1 393.22 395.23 7.95 o 7 5 1 17.47 18.07 0.54 o 8 5 1 3.54 1.42 0.25 o 9 5 1 0.16 0.98 0.29 o 10 5 1 127.14 144.06 3.33 o 11 5 1 54.97 73.54 2.94 x -11 6 1 275.03 290.30 6.88 o -10 6 1 129.39 133.04 2.41 o -9 6 1 644.08 656.27 11.83 o -8 6 1 29.73 49.49 1.90 o -7 6 1 14.25 13.02 0.46 o -6 6 1 1.84 2.99 0.27 o -5 6 1 6358.66 6990.82 122.51 o -4 6 1 1706.93 1781.25 59.72 o -3 6 1 326.14 339.23 11.44 o -2 6 1 1018.31 1155.76 44.70 o -1 6 1 49.31 83.15 2.81 x 0 6 1 54.48 58.64 2.30 o 1 6 1 208.15 273.69 8.21 o 2 6 1 345.24 368.84 14.32 o 3 6 1 1165.60 1239.73 47.97 o 4 6 1 1819.19 1893.26 40.11 o 5 6 1 34.59 35.91 0.91 o 6 6 1 46.42 44.93 1.21 o 7 6 1 50.54 55.27 1.38 o 8 6 1 285.14 277.10 5.07 o 9 6 1 4.75 4.03 0.30 o 10 6 1 18.79 17.65 0.61 o -11 7 1 5.58 8.79 0.46 o -10 7 1 43.32 35.50 0.83 o -9 7 1 33.56 30.39 0.80 o -8 7 1 0.52 2.04 0.19 o -7 7 1 41.88 33.02 0.82 o -6 7 1 431.92 412.09 8.16 o -5 7 1 62.02 71.21 1.65 o -4 7 1 9.47 7.24 0.49 o -3 7 1 30.22 39.10 1.83 o -2 7 1 272.26 254.70 10.63 x -1 7 1 2983.46 3337.20 111.86 o 0 7 1 1738.63 1815.88 60.89 o 1 7 1 714.23 794.39 26.71 o 2 7 1 0.02 0.52 0.22 o 3 7 1 8256.37 9284.51 359.05 o 4 7 1 299.91 302.66 6.11 o 5 7 1 298.37 249.20 5.19 o 6 7 1 10.76 11.74 0.43 x 7 7 1 175.92 171.09 3.32 o 8 7 1 269.21 285.09 5.86 o 9 7 1 4.76 4.09 0.26 o 10 7 1 68.77 86.19 2.00 o -11 8 1 20.10 22.75 0.83 o -10 8 1 509.04 531.73 10.40 o -9 8 1 83.97 70.37 1.90 o -8 8 1 1042.89 1046.73 19.54 o -7 8 1 4.26 3.30 0.37 o -6 8 1 192.20 183.60 8.33 o -5 8 1 7.91 3.45 0.24 o -4 8 1 80.21 78.65 2.02 o -3 8 1 537.60 579.20 19.41 o -2 8 1 47.12 33.01 2.03 o -1 8 1 28.32 37.47 1.32 o 0 8 1 211.78 285.19 9.59 o 1 8 1 0.78 0.99 0.38 x 2 8 1 406.71 478.92 16.09 o 3 8 1 342.79 372.43 15.21 o 4 8 1 95.84 90.66 1.95 o 5 8 1 166.85 138.39 3.27 o 6 8 1 20.96 15.14 0.75 o 7 8 1 76.85 65.51 1.28 o 8 8 1 4.88 2.20 0.30 o 9 8 1 5.23 10.98 0.52 x 10 8 1 0.28 1.17 0.21 o -11 9 1 31.80 39.96 1.07 o -10 9 1 57.73 57.24 1.22 o -9 9 1 30.91 23.57 0.65 o -8 9 1 4.10 1.64 0.33 o -7 9 1 3.01 2.67 0.22 o -6 9 1 35.36 41.11 0.96 x -5 9 1 25.85 31.68 0.78 o -4 9 1 8.17 6.86 0.45 o -3 9 1 122.07 123.35 3.95 o -2 9 1 1077.50 1267.65 42.47 o -1 9 1 1428.91 1763.05 68.12 o 0 9 1 3344.40 3846.38 128.67 o 1 9 1 1710.94 1999.15 66.90 o 2 9 1 94.88 116.38 4.04 o 3 9 1 24.30 15.22 0.45 o 4 9 1 1059.23 1072.86 21.04 o 5 9 1 287.18 288.44 7.12 o 6 9 1 21.86 21.19 0.62 o 7 9 1 674.70 613.45 11.34 o 8 9 1 248.74 223.50 4.37 o 9 9 1 0.47 0.73 0.20 o 10 9 1 4.30 3.28 0.27 o -11 10 1 11.57 9.77 0.48 o -10 10 1 22.91 20.91 0.58 o -9 10 1 285.12 249.54 5.00 o -8 10 1 406.19 372.98 7.24 o -7 10 1 1.43 1.48 0.27 o -6 10 1 1.61 1.85 0.18 o -5 10 1 240.44 231.96 4.73 o -4 10 1 1196.91 1257.94 22.01 o -3 10 1 465.39 518.56 9.06 o -2 10 1 302.31 276.41 5.92 o -1 10 1 1437.85 1628.17 54.59 o 0 10 1 468.83 432.81 14.53 o 1 10 1 410.62 457.20 11.06 o 2 10 1 415.88 432.41 8.56 o 3 10 1 48.86 52.65 1.21 o 4 10 1 554.71 538.92 13.42 o 5 10 1 369.11 359.26 8.37 o 6 10 1 12.41 8.77 0.57 o 7 10 1 233.55 210.15 4.13 o 8 10 1 89.22 81.83 1.69 o 9 10 1 31.90 24.41 0.68 o 10 10 1 22.02 15.88 1.00 o -10 11 1 6.97 5.47 0.29 o -9 11 1 83.91 77.84 1.64 o -8 11 1 58.29 62.67 1.54 o -7 11 1 41.48 39.93 0.95 o -6 11 1 0.00 1.09 0.34 o -5 11 1 222.53 219.72 4.67 o -4 11 1 129.53 149.82 2.59 x -3 11 1 324.53 344.82 6.43 o -2 11 1 270.48 260.43 4.14 o -1 11 1 1598.06 1677.67 28.86 o 0 11 1 886.84 920.19 15.96 o 1 11 1 333.98 387.64 6.62 o 2 11 1 322.53 299.96 6.30 o 3 11 1 10.27 9.28 0.58 o 4 11 1 723.14 721.46 18.01 o 5 11 1 17.55 11.60 0.43 o 6 11 1 226.90 241.12 4.78 o 7 11 1 851.40 836.70 18.98 o 8 11 1 2.83 2.91 0.24 o 9 11 1 46.24 45.59 1.01 x -10 12 1 2.84 1.98 0.26 o -9 12 1 0.01 0.41 0.19 o -8 12 1 188.33 198.88 4.02 o -7 12 1 12.22 7.67 0.42 o -6 12 1 145.09 139.41 7.37 o -5 12 1 543.20 514.79 9.62 o -4 12 1 2870.13 2859.92 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