#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:42:50 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199171 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/22/2242203.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_2242203 _cell_angle_alpha 90.000 _cell_angle_beta 106.818 _cell_angle_gamma 90.000 _cell_length_a 19.9843 _cell_length_b 6.6328 _cell_length_c 20.1400 _exptl_crystal_F_000 992.00 _reflns_d_resolution_high 0.7473 _cod_data_source_file hb7671Isup2.hkl _cod_data_source_block I _shelx_title ' ART060_0m_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 244.48 _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 59771.80 59864.98 1591.71 o 4 0 0 545.25 492.57 18.48 o 6 0 0 15304.74 15876.71 348.95 o 8 0 0 511.97 517.93 20.86 o 10 0 0 11028.08 10953.42 249.41 o 12 0 0 2209.18 2253.03 64.06 o 14 0 0 254.42 249.03 26.34 o 16 0 0 3659.13 3478.26 116.08 o 18 0 0 1216.44 1224.17 62.90 o 20 0 0 1298.65 1166.13 158.44 o 22 0 0 1214.20 1281.98 105.81 o 24 0 0 11.23 35.69 30.11 o 1 1 0 3483.30 3640.58 58.55 o 2 1 0 2420.34 2537.74 43.53 o 3 1 0 1826.16 1976.45 38.89 o 4 1 0 0.70 -2.21 3.02 o 5 1 0 3237.00 3522.24 63.90 o 6 1 0 468.29 540.53 15.89 o 7 1 0 9318.08 10026.47 162.39 o 8 1 0 111.86 74.05 5.78 o 9 1 0 1419.07 1478.57 30.85 o 10 1 0 1180.54 1107.59 24.18 o 11 1 0 55.18 54.07 6.52 o 12 1 0 1197.18 1218.78 32.31 o 13 1 0 18.19 25.18 6.97 o 14 1 0 83.60 70.09 9.87 o 15 1 0 215.99 256.50 17.71 o 16 1 0 0.28 -2.17 8.23 o 17 1 0 340.54 313.94 26.21 o 18 1 0 851.22 938.99 68.58 o 19 1 0 302.88 345.84 30.35 o 20 1 0 828.14 980.53 52.44 o 21 1 0 501.63 527.67 41.56 o 22 1 0 1.03 22.86 16.74 o 23 1 0 551.42 694.82 54.93 o 24 1 0 199.97 270.85 37.77 o 25 1 0 0.00 -17.76 23.92 o 0 2 0 7637.51 7735.57 182.90 o 1 2 0 15127.52 16955.06 278.82 o 2 2 0 535.68 587.46 15.25 o 3 2 0 8551.00 9714.81 144.90 o 4 2 0 257.71 244.72 9.75 o 5 2 0 585.76 639.90 15.94 o 6 2 0 226.16 285.14 11.13 o 7 2 0 3.44 -0.39 2.57 o 8 2 0 1008.62 1050.20 28.37 o 9 2 0 1411.10 1444.10 34.95 o 10 2 0 60.42 33.17 9.30 o 11 2 0 163.68 125.98 11.04 o 12 2 0 17.65 17.93 6.62 o 13 2 0 926.79 914.56 29.39 o 14 2 0 688.18 740.94 33.67 o 15 2 0 537.45 594.85 31.08 o 16 2 0 86.86 100.45 14.50 o 17 2 0 94.54 73.67 15.18 o 18 2 0 97.62 132.53 19.99 o 19 2 0 77.05 57.41 16.58 o 20 2 0 346.54 447.10 44.65 o 21 2 0 224.52 278.26 32.72 o 22 2 0 779.08 839.05 51.42 o 23 2 0 36.65 38.87 20.84 o 24 2 0 139.69 130.71 36.63 o 1 3 0 532.08 486.63 23.58 o 2 3 0 3043.26 2943.68 54.06 o 3 3 0 999.47 1053.00 24.57 o 4 3 0 3372.12 3574.69 63.90 o 5 3 0 4103.14 3918.18 77.10 o 6 3 0 2457.16 2411.84 56.13 o 7 3 0 2845.17 2929.05 55.17 o 8 3 0 2243.28 2227.56 52.48 o 9 3 0 1584.86 1649.69 42.81 o 10 3 0 156.29 144.60 12.44 o 11 3 0 46.52 51.23 10.23 o 12 3 0 2669.86 2716.15 67.37 o 13 3 0 140.53 133.31 14.88 o 14 3 0 650.21 722.17 37.59 o 15 3 0 19.95 23.98 10.73 o 16 3 0 1712.63 1713.31 52.80 o 17 3 0 897.57 889.37 42.26 o 18 3 0 6.48 19.53 11.86 o 19 3 0 60.24 57.45 14.50 o 20 3 0 424.38 395.54 37.93 o 21 3 0 27.87 23.58 16.88 o 22 3 0 20.13 17.80 20.73 o 23 3 0 419.58 480.39 55.88 o 0 4 0 3934.04 3897.76 101.84 o 1 4 0 461.92 503.06 19.45 o 2 4 0 3316.74 3454.61 65.05 o 3 4 0 308.32 261.49 14.16 o 4 4 0 654.81 674.30 21.50 o 5 4 0 31.67 32.82 6.25 o 6 4 0 7.29 12.78 5.54 o 7 4 0 629.72 634.94 24.73 o 8 4 0 990.63 1019.55 31.76 o 9 4 0 646.43 615.26 28.38 o 10 4 0 499.13 554.07 29.04 o 11 4 0 86.77 65.41 12.27 o 12 4 0 0.92 23.07 11.52 o 13 4 0 1361.34 1340.32 50.85 o 14 4 0 304.88 310.43 31.47 o 15 4 0 1475.13 1415.77 58.17 o 16 4 0 26.44 14.14 14.67 o 17 4 0 5.51 4.96 14.20 o 18 4 0 208.47 186.46 26.91 o 19 4 0 20.29 19.54 16.97 o 20 4 0 17.08 39.76 16.95 o 21 4 0 21.64 22.05 23.91 o 22 4 0 122.56 120.72 35.05 o 1 5 0 135.02 106.19 18.89 o 2 5 0 55.41 50.04 9.55 o 3 5 0 77.03 55.36 10.47 o 4 5 0 1716.26 1721.49 44.47 o 5 5 0 649.82 633.79 27.07 o 6 5 0 746.90 800.38 38.82 o 7 5 0 6.67 9.49 10.38 o 8 5 0 219.64 226.50 22.63 o 9 5 0 37.26 39.76 13.80 o 10 5 0 1.63 -0.48 10.36 o 11 5 0 43.63 47.14 14.30 o 12 5 0 51.07 39.27 13.98 o 13 5 0 117.95 144.22 20.70 o 14 5 0 114.15 133.70 22.22 o 15 5 0 151.46 177.85 23.41 o 16 5 0 1318.87 1448.96 65.54 o 17 5 0 298.71 316.06 32.58 o 18 5 0 275.57 269.89 27.51 o 19 5 0 15.46 0.14 16.62 o 20 5 0 0.19 -10.23 19.89 o 21 5 0 102.21 54.01 53.36 o 0 6 0 795.61 775.42 53.62 o 1 6 0 20.57 -3.92 9.90 o 2 6 0 130.29 186.02 19.13 o 3 6 0 57.11 57.04 13.51 o 4 6 0 1064.45 1080.42 52.75 o 5 6 0 116.95 104.05 19.47 o 6 6 0 0.84 -2.25 12.50 o 7 6 0 1281.40 1384.82 63.34 o 8 6 0 73.43 59.64 18.20 o 9 6 0 12.32 33.91 15.64 o 10 6 0 181.67 154.80 26.50 o 11 6 0 913.36 1038.15 69.29 o 12 6 0 5.02 25.75 17.94 o 13 6 0 1.84 8.24 16.83 o 14 6 0 146.66 149.24 26.42 o 15 6 0 27.75 8.12 16.80 o 16 6 0 260.01 241.53 31.23 o 17 6 0 12.87 29.93 20.07 o 18 6 0 76.70 77.04 36.13 o 1 7 0 58.04 46.62 16.03 o 2 7 0 32.55 31.13 17.24 o 3 7 0 1.50 19.03 17.71 o 4 7 0 255.09 262.78 29.92 o 5 7 0 442.26 407.75 39.75 o 6 7 0 184.45 162.01 27.89 o 7 7 0 23.79 42.18 18.78 o 8 7 0 141.37 147.92 26.89 o 9 7 0 136.39 139.40 25.83 o 10 7 0 21.35 41.28 20.69 o 11 7 0 126.64 93.73 24.98 o 12 7 0 0.98 15.01 20.05 o 13 7 0 412.06 445.82 45.26 o 14 7 0 5.32 -18.34 18.34 o 15 7 0 0.37 -46.85 46.85 o 0 8 0 9.46 -3.90 41.64 o 1 8 0 772.58 724.89 62.75 o 2 8 0 1.93 29.63 18.72 o 3 8 0 20.95 9.09 37.10 o 4 8 0 333.64 299.00 35.57 o 5 8 0 0.32 13.84 20.94 o 6 8 0 443.89 405.15 61.27 o 7 8 0 2.96 -9.81 18.12 o 8 8 0 50.19 75.98 24.58 o 9 8 0 288.66 331.19 54.85 o 10 8 0 5.34 39.34 32.78 o -25 0 1 5.40 38.57 32.43 o -23 0 1 38.22 25.09 28.25 o -21 0 1 3526.52 3340.64 156.64 o -19 0 1 2656.49 2636.37 126.90 o -17 0 1 2182.93 2220.79 92.21 o -15 0 1 2891.26 2856.30 97.74 o -13 0 1 768.63 730.54 31.41 o -11 0 1 131.21 112.65 11.87 o -9 0 1 11402.41 11900.80 267.41 o -7 0 1 14165.76 14902.25 328.93 o -5 0 1 6729.87 6966.60 182.09 o -3 0 1 4056.51 4181.54 148.29 o 3 0 1 1396.25 1405.07 64.61 o 5 0 1 20389.70 21163.63 460.96 o 7 0 1 7646.46 7466.42 170.31 o 9 0 1 1325.15 1260.51 38.87 o 11 0 1 20.76 23.00 7.83 o 13 0 1 178.23 154.02 15.81 o 15 0 1 1710.29 1716.44 78.08 o 17 0 1 28.26 51.25 19.21 o 19 0 1 286.92 407.52 42.15 o 21 0 1 352.79 547.66 67.16 o 23 0 1 330.72 284.44 51.50 o -25 1 1 4.02 35.34 22.52 o -24 1 1 2.94 37.20 18.44 o -23 1 1 1208.06 1413.53 80.17 o -22 1 1 4.91 25.10 17.27 o -21 1 1 1058.84 1078.91 103.30 o -20 1 1 63.74 39.81 15.31 o -19 1 1 335.71 353.70 31.35 o -18 1 1 13.63 17.92 11.68 o -17 1 1 1002.24 1047.03 47.90 o -16 1 1 198.16 213.45 30.31 o -15 1 1 107.14 110.65 11.94 o -14 1 1 1565.90 1628.11 41.00 o -13 1 1 95.13 82.02 9.57 o -12 1 1 605.56 652.61 22.07 o -11 1 1 669.90 504.59 16.62 o -10 1 1 2706.38 2888.10 53.24 o -9 1 1 4045.96 4429.91 75.98 o -8 1 1 4601.50 5001.22 90.79 o -7 1 1 3308.40 3656.73 91.69 o -6 1 1 617.32 649.46 17.01 o -5 1 1 180.09 197.08 8.91 o -4 1 1 845.46 854.26 32.52 o -3 1 1 0.12 1.32 2.64 o -2 1 1 4279.13 4718.00 161.36 o -1 1 1 10705.85 11349.60 186.83 o 0 1 1 18888.99 19377.85 326.37 o 1 1 1 10742.82 11391.49 194.32 o 2 1 1 3257.33 3365.35 76.48 o 3 1 1 1488.47 1375.83 30.12 o 4 1 1 8.77 5.65 4.17 o 5 1 1 1807.28 1914.57 44.40 o 6 1 1 1.01 4.55 2.88 o 7 1 1 1293.87 1322.49 27.22 o 8 1 1 996.27 1016.08 23.01 o 9 1 1 873.37 819.38 20.62 o 10 1 1 2084.62 2151.00 42.47 o 11 1 1 1826.56 1846.12 38.51 o 12 1 1 485.94 498.75 22.05 o 13 1 1 941.50 922.70 29.11 o 14 1 1 2215.12 2171.46 51.55 o 15 1 1 1.67 5.64 6.95 o 16 1 1 2236.70 2123.66 58.14 o 17 1 1 928.60 952.97 46.64 o 18 1 1 157.53 206.03 27.09 o 19 1 1 72.28 99.94 18.52 o 20 1 1 173.18 195.03 24.55 o 21 1 1 792.06 953.36 53.35 o 22 1 1 8.21 38.00 19.06 o 23 1 1 139.72 99.53 27.16 o 24 1 1 360.77 250.20 46.11 o 25 1 1 0.21 27.54 34.16 o -25 2 1 40.50 83.10 30.04 o -24 2 1 45.02 39.43 34.37 o -23 2 1 219.14 220.15 32.85 o -22 2 1 255.13 291.62 30.18 o -21 2 1 190.27 167.26 24.43 o -20 2 1 18.99 4.10 12.39 o -19 2 1 160.54 184.69 23.75 o -18 2 1 0.74 -7.12 10.17 o -17 2 1 9.84 -9.33 10.38 o -16 2 1 1403.21 1334.46 43.20 o -15 2 1 149.41 138.36 14.41 o -14 2 1 53.43 50.55 10.89 o -13 2 1 2454.63 2350.26 60.41 o -12 2 1 1405.52 1411.07 36.95 o -11 2 1 20.35 16.68 5.74 o -10 2 1 104.51 130.65 11.72 o -9 2 1 1735.07 1736.64 45.27 o -8 2 1 451.40 458.53 17.96 o -7 2 1 4438.85 4994.96 91.15 o -6 2 1 1682.19 1707.94 38.34 o -5 2 1 946.81 1091.99 23.00 o -4 2 1 3411.50 3593.00 58.09 o -3 2 1 2617.99 2654.29 47.05 o -2 2 1 4204.09 4580.99 81.18 o -1 2 1 1845.42 1917.33 33.42 o 0 2 1 3294.41 3604.28 62.74 o 1 2 1 4565.06 4370.26 73.02 o 2 2 1 5670.71 5915.94 96.77 o 3 2 1 10.03 -0.43 3.24 o 4 2 1 5728.99 6018.98 108.91 o 5 2 1 13.59 21.11 4.26 o 6 2 1 3045.20 3003.89 62.37 o 7 2 1 843.83 805.72 22.73 o 8 2 1 37.91 56.71 5.90 o 9 2 1 135.71 117.47 7.90 o 10 2 1 1317.74 1349.00 34.67 o 11 2 1 715.35 708.49 25.51 o 12 2 1 9.71 6.19 6.20 o 13 2 1 1086.16 1095.02 33.20 o 14 2 1 2271.44 2254.75 54.63 o 15 2 1 667.89 660.87 33.04 o 16 2 1 1802.53 1874.61 66.73 o 17 2 1 69.85 76.41 14.02 o 18 2 1 1154.38 1240.09 56.31 o 19 2 1 640.12 601.02 41.59 o 20 2 1 286.71 255.49 28.01 o 21 2 1 17.19 29.92 16.84 o 22 2 1 0.36 4.30 14.87 o 23 2 1 347.60 284.43 41.41 o 24 2 1 62.36 48.28 36.78 o -24 3 1 143.95 161.84 37.35 o -23 3 1 17.58 2.11 17.72 o -22 3 1 46.70 54.14 18.65 o -21 3 1 34.41 50.45 17.63 o -20 3 1 32.86 47.90 17.35 o -19 3 1 172.42 147.73 19.30 o -18 3 1 0.23 20.96 12.44 o -17 3 1 94.01 94.88 14.49 o -16 3 1 607.21 687.69 36.23 o -15 3 1 423.65 471.76 28.94 o -14 3 1 1127.42 1143.71 40.98 o -13 3 1 68.32 67.92 15.71 o -12 3 1 2667.53 2717.17 66.98 o -11 3 1 253.88 256.49 18.68 o -10 3 1 2276.48 2464.21 60.18 o -9 3 1 2833.61 2919.87 61.25 o -8 3 1 2009.02 2024.50 41.20 o -7 3 1 21.96 26.82 9.94 o -6 3 1 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63.68 o -16 4 1 179.13 124.63 19.87 o -15 4 1 1.97 -10.02 11.00 o -14 4 1 431.01 442.24 28.81 o -13 4 1 865.46 813.57 36.67 o -12 4 1 823.91 842.24 36.79 o -11 4 1 22.49 21.00 9.55 o -10 4 1 29.53 37.26 9.77 o -9 4 1 59.99 73.40 11.64 o -8 4 1 1093.09 1118.03 36.11 o -7 4 1 2739.23 2737.18 59.73 o -6 4 1 3346.25 3348.09 63.63 o -5 4 1 968.88 959.26 25.34 o -4 4 1 316.42 292.74 14.69 o -3 4 1 1222.86 1230.79 30.83 o -2 4 1 312.02 301.49 15.21 o -1 4 1 4790.29 4863.10 86.52 o 0 4 1 34.15 14.69 8.36 o 1 4 1 1025.37 1076.89 27.23 o 2 4 1 88.39 78.98 10.48 o 3 4 1 1351.42 1375.32 32.20 o 4 4 1 822.87 735.92 26.68 o 5 4 1 1227.24 1166.84 29.05 o 6 4 1 1084.29 1016.72 26.93 o 7 4 1 12.67 1.55 6.74 o 8 4 1 3.02 8.18 6.50 o 9 4 1 21.45 15.75 9.73 o 10 4 1 50.79 34.16 11.00 o 11 4 1 617.45 650.17 48.24 o 12 4 1 456.59 472.08 33.40 o 13 4 1 450.63 429.73 31.13 o 14 4 1 11.39 23.53 12.74 o 15 4 1 288.77 388.44 31.77 o 16 4 1 652.56 698.65 43.00 o 17 4 1 1.01 9.01 13.86 o 18 4 1 7.97 11.43 15.59 o 19 4 1 34.28 31.91 18.70 o 20 4 1 4.03 0.21 18.00 o 21 4 1 148.99 159.92 37.33 o 22 4 1 100.09 85.26 38.29 o -21 5 1 14.57 -20.42 27.81 o -20 5 1 8.22 -17.31 17.31 o -19 5 1 415.63 393.15 32.65 o -18 5 1 13.65 6.23 17.49 o -17 5 1 77.43 66.29 19.35 o -16 5 1 123.12 77.86 34.57 o -15 5 1 197.91 212.77 25.97 o -14 5 1 685.13 623.90 41.18 o -13 5 1 360.86 404.27 31.43 o -12 5 1 2.54 3.70 12.36 o -11 5 1 59.69 53.60 15.04 o -10 5 1 347.37 370.32 31.75 o -9 5 1 39.70 29.57 12.96 o -8 5 1 633.02 587.61 41.72 o -7 5 1 133.85 142.07 28.41 o -6 5 1 836.42 865.60 40.77 o -5 5 1 1483.34 1410.71 38.93 o -4 5 1 496.99 418.34 22.88 o -3 5 1 1390.62 1289.96 38.17 o -2 5 1 481.94 485.84 27.16 o -1 5 1 159.77 137.04 14.37 o 0 5 1 3010.77 2882.87 64.02 o 1 5 1 520.60 482.48 24.54 o 2 5 1 247.08 240.44 17.64 o 3 5 1 972.69 944.84 31.72 o 4 5 1 176.37 183.69 15.42 o 5 5 1 141.01 129.07 13.15 o 6 5 1 1270.42 1256.16 51.41 o 7 5 1 970.25 999.83 43.80 o 8 5 1 340.82 366.21 30.19 o 9 5 1 1422.84 1327.44 51.83 o 10 5 1 178.13 204.60 25.09 o 11 5 1 134.02 135.70 20.34 o 12 5 1 21.39 13.86 14.02 o 13 5 1 470.23 521.56 37.34 o 14 5 1 201.05 187.03 24.13 o 15 5 1 32.78 55.29 17.82 o 16 5 1 606.78 664.90 63.31 o 17 5 1 808.12 827.47 50.48 o 18 5 1 67.87 79.16 24.89 o 19 5 1 118.04 108.60 26.93 o 20 5 1 549.98 607.99 53.31 o -18 6 1 27.99 25.03 23.15 o -17 6 1 439.35 471.09 46.46 o -16 6 1 6.23 1.74 19.18 o -15 6 1 156.72 203.82 31.58 o -14 6 1 153.34 171.78 28.34 o -13 6 1 102.16 65.16 22.61 o -12 6 1 399.05 386.88 37.52 o -11 6 1 49.99 37.19 17.70 o -10 6 1 13.38 22.05 15.74 o -9 6 1 1.23 37.38 16.48 o -8 6 1 1.68 -1.54 13.69 o -7 6 1 133.89 211.17 33.72 o -6 6 1 0.10 8.95 13.29 o -5 6 1 114.37 163.54 23.06 o -4 6 1 6.91 10.91 13.54 o -3 6 1 33.82 44.76 13.13 o -2 6 1 1212.96 1199.17 44.75 o -1 6 1 0.01 24.30 10.14 o 0 6 1 1021.06 991.23 57.36 o 1 6 1 0.01 -2.13 8.82 o 2 6 1 345.26 346.29 25.34 o 3 6 1 270.11 319.51 25.11 o 4 6 1 168.62 214.93 25.73 o 5 6 1 476.23 489.12 38.04 o 6 6 1 308.79 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