#------------------------------------------------------------------------------ #$Date: 2018-04-30 19:31:29 +0300 (Mon, 30 Apr 2018) $ #$Revision: 207562 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/24/2242476.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_2242476 _cell_angle_alpha 90.000 _cell_angle_beta 104.560 _cell_angle_gamma 90.000 _cell_length_a 18.1742 _cell_length_b 4.7885 _cell_length_c 16.0308 _exptl_crystal_F_000 880.00 _reflns_d_resolution_high 0.7570 _cod_data_source_file fy2127Isup2.hkl _cod_data_source_block I _shelx_title ' 15Hth16 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 283.55 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 0 369.22 367.22 8.28 o 3 0 0 397.70 338.64 9.40 o 4 0 0 13.09 18.09 4.65 o 5 0 0 19931.00 19074.27 318.70 o 6 0 0 12.74 24.89 7.04 o 7 0 0 31505.39 30492.23 557.27 o 8 0 0 1579.21 1493.85 38.94 o 9 0 0 1724.37 1594.66 38.31 o 10 0 0 1161.41 1208.73 49.19 o 11 0 0 4725.44 4942.98 136.86 o 12 0 0 28640.37 30214.96 641.75 o 13 0 0 16986.91 17581.30 396.68 o 14 0 0 382.22 420.94 31.80 o 15 0 0 395.22 415.68 25.69 o 16 0 0 1288.88 1281.75 52.95 o 17 0 0 1154.20 1233.47 53.51 o 18 0 0 8.70 24.46 35.36 o 19 0 0 4260.11 4373.89 176.59 o 20 0 0 650.39 701.99 54.04 o 21 0 0 667.77 721.92 56.99 o 22 0 0 308.53 252.27 57.17 o 23 0 0 33.08 10.69 56.44 o 1 1 0 16062.38 17489.74 319.20 o 2 1 0 1558.19 1645.89 25.34 o 3 1 0 2157.65 2333.94 34.29 o 4 1 0 73.38 81.05 4.43 o 5 1 0 17440.47 18305.92 237.15 o 6 1 0 11851.35 12015.39 157.12 o 7 1 0 108.45 133.92 5.52 o 8 1 0 15967.23 16366.18 219.27 o 9 1 0 2076.42 2062.68 34.17 o 10 1 0 1457.50 1498.00 36.19 o 11 1 0 3288.39 3152.42 52.02 o 12 1 0 2459.35 2329.09 42.16 o 13 1 0 9980.44 9832.71 157.83 o 14 1 0 2426.53 2387.81 48.76 o 15 1 0 4.06 -0.95 16.78 o 16 1 0 21.08 1.96 18.79 o 17 1 0 5.27 16.41 19.81 o 18 1 0 1588.90 1694.78 53.95 o 19 1 0 5.27 1.10 27.33 o 20 1 0 888.34 964.64 52.53 o 21 1 0 938.27 1028.47 54.39 o 22 1 0 168.79 158.24 45.01 o 0 2 0 441.06 406.21 24.88 o 1 2 0 10628.70 10937.02 247.86 o 2 2 0 4213.05 4380.58 85.08 o 3 2 0 432.40 429.73 10.65 o 4 2 0 362.53 459.27 12.22 o 5 2 0 3695.69 3865.06 72.21 o 6 2 0 1562.50 1677.52 29.88 o 7 2 0 198.66 212.34 7.34 o 8 2 0 190.14 218.18 8.32 o 9 2 0 99.59 118.62 8.00 o 10 2 0 2002.84 1928.15 34.99 o 11 2 0 5343.75 5160.52 83.66 o 12 2 0 5305.36 5449.90 88.39 o 13 2 0 1366.47 1337.77 32.21 o 14 2 0 126.59 115.14 19.98 o 15 2 0 255.26 244.68 22.57 o 16 2 0 341.23 333.04 28.31 o 17 2 0 130.16 119.28 26.40 o 18 2 0 2026.98 1826.97 74.84 o 19 2 0 323.58 332.30 35.01 o 20 2 0 0.89 -18.86 36.90 o 21 2 0 24.08 -15.27 43.66 o 22 2 0 43.03 -26.21 54.92 o 1 3 0 11619.80 11562.69 346.47 o 2 3 0 9176.94 9474.35 218.22 o 3 3 0 5723.32 6106.97 122.51 o 4 3 0 4844.04 4648.44 90.07 o 5 3 0 505.95 503.00 15.78 o 6 3 0 94.39 106.81 10.30 o 7 3 0 1160.29 1212.47 26.94 o 8 3 0 6931.37 6919.35 121.41 o 9 3 0 3122.51 3052.81 57.90 o 10 3 0 4986.87 4822.53 92.32 o 11 3 0 7736.15 7634.68 157.33 o 12 3 0 0.94 15.73 16.68 o 13 3 0 873.70 897.97 36.21 o 14 3 0 1240.41 1171.59 43.37 o 15 3 0 140.24 126.82 25.88 o 16 3 0 80.66 108.30 27.36 o 17 3 0 158.00 174.16 30.13 o 18 3 0 10.88 3.23 31.09 o 19 3 0 543.96 509.72 45.53 o 20 3 0 1537.31 1595.64 72.53 o 0 4 0 5364.02 5401.36 170.77 o 1 4 0 71.41 75.90 17.70 o 2 4 0 1849.32 1758.94 53.63 o 3 4 0 29.70 5.10 9.94 o 4 4 0 135.50 149.46 16.21 o 5 4 0 3361.92 3390.04 69.89 o 6 4 0 59.78 58.72 14.94 o 7 4 0 1839.37 1913.64 51.58 o 8 4 0 1084.39 1052.20 35.78 o 9 4 0 194.29 177.29 21.27 o 10 4 0 163.27 180.08 17.70 o 11 4 0 36.16 39.34 19.60 o 12 4 0 1878.41 1913.19 56.18 o 13 4 0 734.77 721.53 42.02 o 14 4 0 659.82 804.67 38.97 o 15 4 0 632.70 622.79 38.27 o 16 4 0 15.30 2.62 30.76 o 17 4 0 1263.12 1278.78 95.02 o 18 4 0 8.06 -61.13 30.56 o 1 5 0 503.92 489.13 27.70 o 2 5 0 380.00 382.26 22.07 o 3 5 0 2572.48 2587.29 69.77 o 4 5 0 85.06 66.00 21.51 o 5 5 0 465.36 514.60 30.03 o 6 5 0 5837.80 5890.73 134.13 o 7 5 0 3694.70 3746.56 91.83 o 8 5 0 295.67 286.99 29.81 o 9 5 0 1298.60 1443.76 52.75 o 10 5 0 2108.90 2177.86 65.94 o 11 5 0 54.84 80.31 34.17 o 12 5 0 15.99 -12.68 30.14 o 13 5 0 480.82 476.68 43.32 o 14 5 0 31.89 26.01 63.70 o 0 6 0 7.64 56.79 86.85 o 1 6 0 1063.36 1184.39 64.77 o 2 6 0 1804.16 1887.70 118.95 o 3 6 0 48.24 4.90 33.72 o 4 6 0 253.63 295.94 43.80 o 5 6 0 596.57 627.92 54.56 o 6 6 0 13.97 29.60 43.85 o 7 6 0 44.56 43.08 54.04 o -23 1 1 1083.90 1115.25 59.49 o -22 1 1 1874.51 2086.83 85.67 o -21 1 1 633.32 664.87 51.58 o -20 1 1 254.37 106.70 39.02 o -19 1 1 772.87 761.33 37.45 o -18 1 1 20.94 23.01 25.59 o -17 1 1 391.34 412.68 26.40 o -16 1 1 5800.87 5872.33 119.36 o -15 1 1 10721.21 10949.65 235.10 o -14 1 1 2950.88 2939.77 56.56 o -13 1 1 667.12 705.56 20.25 o -12 1 1 445.04 436.67 16.27 o 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o 22 1 1 378.35 446.49 50.68 o -22 2 1 21.39 -23.14 53.83 o -21 2 1 748.83 704.10 61.62 o -20 2 1 51.11 -13.77 34.40 o -19 2 1 330.17 416.29 39.15 o -18 2 1 45.73 66.73 26.71 o -17 2 1 400.31 372.36 29.63 o -16 2 1 2852.94 2794.74 92.73 o -15 2 1 3688.01 3621.36 91.64 o -14 2 1 14087.10 13967.89 264.68 o -13 2 1 1940.68 1921.65 42.08 o -12 2 1 1397.69 1388.63 32.54 o -11 2 1 7508.16 7534.19 132.94 o -10 2 1 159.47 177.34 10.69 o -9 2 1 1097.17 974.60 21.63 o -8 2 1 25.48 52.71 12.52 o -7 2 1 6109.51 5708.25 91.99 o -6 2 1 2294.74 2280.86 40.71 o -5 2 1 812.84 888.84 22.60 o -4 2 1 12245.13 12620.59 205.18 o -3 2 1 1472.55 1586.32 30.92 o -2 2 1 44935.02 45903.35 892.93 o -1 2 1 17589.16 18082.09 357.35 o 0 2 1 244.58 253.69 11.20 o 1 2 1 5108.05 5169.03 119.37 o 2 2 1 4000.09 3952.95 79.46 o 3 2 1 11874.18 11974.94 203.39 o 4 2 1 712.02 764.16 20.56 o 5 2 1 19838.56 19782.39 296.46 o 6 2 1 14754.22 14600.13 227.23 o 7 2 1 66.95 74.00 7.05 o 8 2 1 6517.57 6398.98 103.54 o 9 2 1 5.99 5.02 7.33 o 10 2 1 17596.57 17347.04 272.07 o 11 2 1 12331.73 11991.95 191.01 o 12 2 1 607.88 606.84 20.33 o 13 2 1 13.45 4.40 14.21 o 14 2 1 62.22 60.05 17.58 o 15 2 1 4.14 -39.70 19.85 o 16 2 1 47.41 17.24 24.21 o 17 2 1 3688.04 3746.22 124.19 o 18 2 1 3376.37 3166.90 80.54 o 19 2 1 500.18 497.32 40.44 o 20 2 1 95.13 66.36 35.82 o 21 2 1 6.47 25.83 44.63 o -20 3 1 852.30 850.54 57.60 o -19 3 1 16.32 26.51 32.97 o -18 3 1 239.38 232.20 32.59 o -17 3 1 736.57 687.94 37.82 o -16 3 1 30.43 60.46 26.68 o -15 3 1 1204.75 1234.87 43.08 o -14 3 1 210.16 188.73 23.99 o -13 3 1 1084.30 1081.77 38.87 o -12 3 1 79.68 61.16 19.31 o -11 3 1 1587.49 1579.80 36.53 o -10 3 1 3279.19 3203.26 61.15 o -9 3 1 875.31 843.15 23.27 o -8 3 1 11163.87 10989.03 188.39 o -7 3 1 1017.45 1065.56 27.70 o -6 3 1 681.02 733.83 19.27 o -5 3 1 6139.14 6112.58 116.89 o -4 3 1 501.75 478.66 17.27 o -3 3 1 2595.10 2523.43 57.48 o -2 3 1 229.21 262.23 15.35 o -1 3 1 10746.59 10709.67 242.07 o 0 3 1 4.97 0.93 12.27 o 1 3 1 335.02 320.03 19.57 o 2 3 1 3352.91 3376.31 70.45 o 3 3 1 565.32 524.88 17.01 o 4 3 1 11482.76 11478.50 205.19 o 5 3 1 1798.02 1726.24 36.60 o 6 3 1 236.43 238.56 12.70 o 7 3 1 757.51 774.83 21.80 o 8 3 1 6387.82 6450.84 109.09 o 9 3 1 233.94 258.54 12.56 o 10 3 1 2537.38 2467.76 46.63 o 11 3 1 2398.02 2458.96 55.69 o 12 3 1 3691.43 3586.62 82.14 o 13 3 1 87.44 51.01 23.67 o 14 3 1 347.41 391.33 32.81 o 15 3 1 1171.77 1210.20 52.92 o 16 3 1 288.84 347.41 33.36 o 17 3 1 2291.19 2240.21 69.24 o 18 3 1 98.90 83.02 33.37 o 19 3 1 29.36 35.02 43.21 o 20 3 1 251.40 230.11 48.49 o -18 4 1 148.89 133.07 44.83 o -17 4 1 16.42 65.88 41.46 o -16 4 1 707.01 676.68 40.70 o -15 4 1 78.19 66.00 28.49 o -14 4 1 746.90 784.39 37.60 o -13 4 1 5571.64 5501.44 137.71 o -12 4 1 4361.76 4412.25 112.92 o -11 4 1 777.30 803.60 47.21 o -10 4 1 1575.80 1463.14 51.14 o -9 4 1 1536.26 1496.74 44.78 o -8 4 1 152.84 183.41 20.20 o -7 4 1 196.13 197.70 19.26 o -6 4 1 1683.94 1683.70 42.40 o -5 4 1 1136.92 1168.03 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144.82 o -18 0 2 9775.71 9891.64 305.87 o -17 0 2 294.74 341.67 31.62 o -16 0 2 10122.20 10210.46 254.40 o -15 0 2 1336.94 1430.19 59.84 o -14 0 2 6068.76 6384.73 151.68 o -13 0 2 11379.84 11420.77 261.00 o -12 0 2 6430.94 6710.53 146.39 o -11 0 2 4726.46 4625.14 103.24 o -10 0 2 320.01 355.48 16.32 o -9 0 2 27931.58 26994.32 524.39 o -8 0 2 4649.39 4460.87 91.49 o -7 0 2 11655.96 12033.83 221.72 o -6 0 2 41845.06 41498.08 716.96 o -5 0 2 6884.18 7055.53 148.52 o -4 0 2 39312.81 39498.90 683.60 o -3 0 2 5840.18 5838.77 112.89 o -2 0 2 945.43 1098.08 26.75 o -1 0 2 252.25 277.45 10.61 o 0 0 2 1393.70 1372.77 25.84 o 1 0 2 5899.25 5912.62 102.55 o 2 0 2 1163.89 1265.68 25.26 o 3 0 2 45929.42 46564.93 738.93 o 4 0 2 50980.34 52151.32 863.39 o 5 0 2 18355.11 18593.02 326.21 o 6 0 2 30809.64 30697.12 536.52 o 7 0 2 11868.65 11848.66 211.64 o 8 0 2 7968.07 8250.91 172.48 o 9 0 2 22104.65 22974.18 448.26 o 10 0 2 3845.65 4148.39 88.98 o 11 0 2 1214.03 1448.26 45.98 o 12 0 2 1198.86 1242.31 35.80 o 13 0 2 1954.89 2071.77 59.03 o 14 0 2 1449.69 1550.82 52.90 o 15 0 2 8299.19 8553.73 222.86 o 16 0 2 9311.16 9439.88 261.76 o 17 0 2 4546.43 4778.45 143.39 o 18 0 2 841.65 989.73 51.70 o 19 0 2 2787.35 3076.82 115.10 o 20 0 2 5.71 21.11 41.46 o 21 0 2 1045.10 1037.37 76.00 o 22 0 2 109.94 55.38 67.90 o -23 1 2 6.84 -34.70 39.37 o -22 1 2 170.81 179.85 41.32 o -21 1 2 844.16 823.58 50.85 o -20 1 2 179.69 175.60 37.11 o -19 1 2 6.59 39.74 29.82 o -18 1 2 1887.41 1884.68 53.32 o -17 1 2 3524.91 3522.54 78.31 o -16 1 2 99.04 109.94 20.15 o -15 1 2 60.09 41.40 16.87 o -14 1 2 887.99 811.24 25.01 o -13 1 2 0.26 -0.02 11.57 o -12 1 2 3584.59 3387.00 59.68 o -11 1 2 0.09 3.76 9.26 o -10 1 2 8651.45 8586.79 132.74 o -9 1 2 1945.30 1982.24 33.58 o -8 1 2 265.83 195.52 7.52 o -7 1 2 1113.37 1059.99 18.45 o -6 1 2 3510.07 3709.15 54.23 o -5 1 2 27036.65 27292.32 403.63 o -4 1 2 73220.86 70675.37 959.98 o -3 1 2 16866.78 17118.13 227.58 o -2 1 2 65.20 55.83 3.17 o -1 1 2 22.58 29.40 3.12 o 0 1 2 6203.47 6502.25 109.59 o 1 1 2 3068.16 3133.10 48.29 o 2 1 2 20476.71 20633.03 307.26 o 3 1 2 7724.03 7913.84 103.43 o 4 1 2 1073.42 1133.29 18.22 o 5 1 2 491.70 550.29 11.10 o 6 1 2 152.62 171.13 8.69 o 7 1 2 19553.08 19362.62 259.64 o 8 1 2 4191.85 4164.32 59.91 o 9 1 2 154.67 148.62 9.39 o 10 1 2 1058.52 981.18 25.31 o 11 1 2 2749.93 2660.95 54.63 o 12 1 2 16.13 -4.99 11.36 o 13 1 2 36.13 15.75 12.42 o 14 1 2 955.41 961.39 27.12 o 15 1 2 4622.68 4603.74 88.40 o 16 1 2 137.60 126.21 19.53 o 17 1 2 822.16 749.14 34.24 o 18 1 2 123.46 146.95 27.15 o 19 1 2 266.74 325.71 32.78 o 20 1 2 1544.75 1596.05 64.36 o 21 1 2 8.68 -14.53 41.51 o 22 1 2 230.76 201.78 46.45 o -22 2 2 139.31 120.93 54.94 o -21 2 2 80.08 -17.53 39.03 o -20 2 2 621.30 594.53 46.77 o -19 2 2 26.75 40.89 32.51 o -18 2 2 110.86 87.31 28.24 o -17 2 2 32.97 32.63 24.79 o -16 2 2 115.89 132.94 24.59 o -15 2 2 3248.27 3127.06 75.02 o -14 2 2 1237.52 1160.05 32.49 o -13 2 2 33.31 22.10 12.96 o -12 2 2 2175.20 2158.46 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