#------------------------------------------------------------------------------ #$Date: 2016-12-21 04:22:56 +0200 (Wed, 21 Dec 2016) $ #$Revision: 189279 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/48/1544816.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_1544816 _cell_angle_alpha 90.000 _cell_angle_beta 118.073 _cell_angle_gamma 90.000 _cell_length_a 21.1444 _cell_length_b 7.6970 _cell_length_c 21.2671 _exptl_crystal_F_000 1456.00 _reflns_d_resolution_high 0.7376 _cod_data_source_file su4112Isup2.hkl _cod_data_source_block I _shelx_title ' JTM587_0m_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 418.43 _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 2275.95 2433.97 48.24 o 3 0 0 2804.73 2804.35 49.89 o 4 0 0 26577.15 27458.46 435.03 o 5 0 0 3480.13 3470.41 56.33 o 6 0 0 635.79 704.35 16.88 o 7 0 0 3808.60 3710.33 56.44 o 8 0 0 1638.05 1975.06 31.81 o 9 0 0 1192.63 1065.90 28.15 o 10 0 0 27293.81 30498.42 485.04 o 11 0 0 1232.55 1291.24 35.86 o 12 0 0 418.43 450.00 36.07 o 13 0 0 536.60 460.88 21.75 o 14 0 0 13508.52 14232.27 281.96 o 15 0 0 7461.21 7257.60 147.76 o 16 0 0 1520.55 1525.76 41.04 o 17 0 0 6654.41 6444.91 133.94 o 18 0 0 6434.72 6063.25 127.34 o 19 0 0 2327.77 2432.16 61.03 o 20 0 0 1.16 15.47 20.01 o 21 0 0 198.52 253.19 26.02 o 22 0 0 729.23 659.51 35.05 o 23 0 0 8.24 22.74 26.93 o 24 0 0 292.19 248.59 31.98 o 25 0 0 19.18 16.51 36.32 o 1 1 0 440.74 444.43 7.71 o 2 1 0 2122.74 2260.90 31.86 o 3 1 0 250.91 206.21 3.75 o 4 1 0 6439.80 6565.10 66.42 o 5 1 0 98.79 102.42 3.21 o 6 1 0 36278.64 38509.47 399.42 o 7 1 0 213.38 212.13 5.12 o 8 1 0 11093.97 11756.53 123.29 o 9 1 0 4280.04 4374.72 49.20 o 10 1 0 342.55 284.96 7.11 o 11 1 0 5474.17 5504.98 59.53 o 12 1 0 455.89 497.48 11.53 o 13 1 0 2716.66 2670.98 37.18 o 14 1 0 183.92 218.26 17.90 o 15 1 0 1050.62 1035.66 26.18 o 16 1 0 1900.14 1864.21 33.46 o 17 1 0 55.76 21.77 11.76 o 18 1 0 576.57 524.38 19.13 o 19 1 0 395.20 343.12 17.88 o 20 1 0 124.09 91.21 16.24 o 21 1 0 541.06 496.61 23.97 o 22 1 0 12.54 17.08 18.74 o 23 1 0 1112.58 1080.56 40.01 o 24 1 0 194.21 168.76 22.55 o 25 1 0 421.82 426.48 29.79 o 0 2 0 80010.23 81989.28 1200.76 o 1 2 0 3589.65 3581.14 41.01 o 2 2 0 594.12 723.65 11.99 o 3 2 0 26216.90 27828.21 382.33 o 4 2 0 4043.50 4523.59 52.07 o 5 2 0 34.28 41.82 2.56 o 6 2 0 1370.87 1543.16 18.65 o 7 2 0 28.61 34.82 3.62 o 8 2 0 2245.77 2455.20 28.68 o 9 2 0 375.92 385.02 9.80 o 10 2 0 869.32 936.98 12.56 o 11 2 0 344.80 322.68 7.63 o 12 2 0 235.10 253.99 10.49 o 13 2 0 233.26 219.33 13.07 o 14 2 0 2439.83 2379.25 36.40 o 15 2 0 10.58 1.16 9.12 o 16 2 0 270.70 283.40 13.76 o 17 2 0 1259.57 1237.06 26.40 o 18 2 0 162.04 160.94 14.50 o 19 2 0 240.54 211.31 15.91 o 20 2 0 412.14 391.40 19.76 o 21 2 0 153.21 165.52 17.59 o 22 2 0 1.52 18.85 16.33 o 23 2 0 38.22 22.60 26.26 o 24 2 0 2.91 -20.33 28.76 o 1 3 0 73.99 73.87 3.73 o 2 3 0 859.25 721.33 10.40 o 3 3 0 6635.10 6942.07 97.28 o 4 3 0 6426.26 6536.04 86.79 o 5 3 0 2255.56 2205.68 25.58 o 6 3 0 1193.51 1151.61 14.42 o 7 3 0 1257.31 1196.54 15.11 o 8 3 0 41.93 33.94 4.34 o 9 3 0 2.16 7.54 4.55 o 10 3 0 594.95 575.05 11.82 o 11 3 0 1746.20 1814.62 24.78 o 12 3 0 1324.69 1301.17 27.57 o 13 3 0 2207.06 2186.74 41.69 o 14 3 0 640.53 582.32 26.19 o 15 3 0 543.99 532.20 24.08 o 16 3 0 37.46 37.78 16.00 o 17 3 0 22.64 4.26 16.30 o 18 3 0 0.59 13.72 17.72 o 19 3 0 80.46 81.17 20.41 o 20 3 0 3.32 36.93 21.26 o 21 3 0 849.22 869.75 57.16 o 22 3 0 96.27 114.73 26.02 o 23 3 0 299.47 295.41 30.25 o 24 3 0 3.02 -29.06 29.06 o 0 4 0 29374.87 31418.61 498.64 o 1 4 0 1288.51 1447.01 16.86 o 2 4 0 12381.95 12118.64 131.95 o 3 4 0 5268.36 5844.23 70.41 o 4 4 0 18973.46 19655.81 221.70 o 5 4 0 2208.77 2071.35 25.96 o 6 4 0 9787.59 10714.38 122.27 o 7 4 0 1684.35 1560.68 21.10 o 8 4 0 297.16 233.76 10.05 o 9 4 0 306.83 245.96 9.61 o 10 4 0 2692.37 2656.43 39.28 o 11 4 0 5.20 0.55 8.20 o 12 4 0 4569.78 4532.11 67.61 o 13 4 0 586.63 607.75 19.90 o 14 4 0 464.47 487.68 19.80 o 15 4 0 4388.65 4393.44 95.59 o 16 4 0 151.82 145.96 17.68 o 17 4 0 688.75 771.22 33.91 o 18 4 0 206.85 173.35 23.69 o 19 4 0 1295.98 1374.90 46.94 o 20 4 0 48.38 24.08 24.58 o 21 4 0 501.45 515.70 33.46 o 22 4 0 297.81 327.17 31.21 o 23 4 0 1.65 -4.00 29.54 o 1 5 0 33.81 17.71 5.87 o 2 5 0 1354.33 1301.86 18.47 o 3 5 0 151.91 182.32 6.96 o 4 5 0 5932.79 5930.24 72.32 o 5 5 0 7.06 14.71 4.73 o 6 5 0 2425.99 2378.79 30.41 o 7 5 0 538.24 512.07 11.64 o 8 5 0 8194.47 8150.86 98.82 o 9 5 0 769.75 773.55 25.08 o 10 5 0 1181.50 1183.27 22.92 o 11 5 0 740.33 751.74 26.69 o 12 5 0 37.22 43.07 11.69 o 13 5 0 1687.66 1847.70 37.12 o 14 5 0 127.62 132.41 15.67 o 15 5 0 34.42 62.69 17.48 o 16 5 0 73.67 46.84 18.82 o 17 5 0 43.81 51.48 29.18 o 18 5 0 746.43 784.70 49.93 o 19 5 0 191.69 190.12 24.63 o 20 5 0 55.85 54.05 27.03 o 21 5 0 317.52 297.63 32.07 o 22 5 0 17.07 -25.56 33.46 o 0 6 0 2373.05 2308.56 61.44 o 1 6 0 6070.68 6207.50 104.00 o 2 6 0 405.32 339.53 14.65 o 3 6 0 644.87 609.97 18.65 o 4 6 0 1222.49 1240.99 31.45 o 5 6 0 289.59 274.64 11.04 o 6 6 0 2566.26 2551.58 37.14 o 7 6 0 3.53 1.54 8.52 o 8 6 0 3653.45 3653.48 50.87 o 9 6 0 979.97 991.75 20.93 o 10 6 0 11.29 5.38 10.13 o 11 6 0 538.88 572.22 18.16 o 12 6 0 504.01 477.70 18.30 o 13 6 0 647.09 683.51 23.43 o 14 6 0 933.02 961.41 38.96 o 15 6 0 873.25 894.62 37.53 o 16 6 0 796.90 782.88 31.94 o 17 6 0 196.94 220.60 23.75 o 18 6 0 642.97 641.08 38.67 o 19 6 0 0.45 -1.94 24.45 o 20 6 0 7.72 14.09 26.52 o 1 7 0 69.61 73.46 12.91 o 2 7 0 378.34 395.46 23.69 o 3 7 0 3048.28 3022.74 52.22 o 4 7 0 316.07 345.09 23.45 o 5 7 0 1009.87 1026.10 23.53 o 6 7 0 47.58 60.85 10.78 o 7 7 0 5357.58 5430.94 77.55 o 8 7 0 2.74 11.18 12.96 o 9 7 0 40.83 29.66 12.04 o 10 7 0 278.59 322.47 18.34 o 11 7 0 303.60 324.19 15.71 o 12 7 0 242.84 276.20 16.26 o 13 7 0 203.94 272.05 17.70 o 14 7 0 172.32 180.29 19.83 o 15 7 0 794.84 778.80 36.66 o 16 7 0 32.06 9.54 21.20 o 17 7 0 350.74 384.15 38.41 o 18 7 0 0.47 -25.42 25.42 o 0 8 0 14.30 20.01 21.08 o 1 8 0 411.18 407.35 18.70 o 2 8 0 1563.80 1550.16 35.52 o 3 8 0 149.48 146.18 17.22 o 4 8 0 131.93 146.49 15.86 o 5 8 0 8.18 -3.58 14.45 o 6 8 0 443.74 384.90 22.70 o 7 8 0 106.85 97.22 13.52 o 8 8 0 1417.68 1391.38 29.66 o 9 8 0 2467.75 2374.18 43.79 o 10 8 0 15.75 31.42 14.31 o 11 8 0 528.64 508.95 25.60 o 12 8 0 59.62 88.79 18.15 o 13 8 0 2.12 -12.59 18.59 o 14 8 0 69.45 73.27 21.42 o 15 8 0 4.79 36.13 23.61 o 16 8 0 56.70 30.13 25.79 o 1 9 0 3.73 -16.25 16.25 o 2 9 0 1.26 -7.84 17.13 o 3 9 0 91.51 118.98 18.14 o 4 9 0 161.85 130.68 18.76 o 5 9 0 2.74 15.22 17.24 o 6 9 0 35.26 25.45 18.06 o 7 9 0 33.88 27.75 18.56 o 8 9 0 458.50 438.32 28.02 o 9 9 0 227.20 257.54 22.84 o 10 9 0 5.49 1.12 16.97 o 11 9 0 101.11 98.58 18.52 o 12 9 0 190.03 215.31 22.62 o 0 10 0 239.17 245.12 36.96 o 1 10 0 328.15 354.16 24.48 o 2 10 0 23.17 4.10 21.50 o 3 10 0 304.45 289.08 24.28 o 4 10 0 366.94 360.06 24.69 o 5 10 0 17.54 53.71 21.98 o 6 10 0 105.78 123.79 28.91 o 7 10 0 140.26 127.29 23.34 o -25 1 1 19.84 19.85 23.17 o -24 1 1 129.71 110.92 21.07 o -23 1 1 15.59 12.62 18.68 o -22 1 1 243.91 192.95 17.83 o -21 1 1 1.94 7.71 15.18 o -20 1 1 93.42 129.86 14.86 o -19 1 1 112.15 103.28 13.70 o -18 1 1 110.58 77.76 12.79 o -17 1 1 127.08 132.70 12.30 o -16 1 1 2498.25 2479.93 44.80 o -15 1 1 78.35 85.22 9.58 o -14 1 1 1543.02 1473.00 26.46 o -13 1 1 436.05 448.02 15.26 o -12 1 1 29.63 19.51 4.97 o -11 1 1 2940.21 2874.73 31.26 o -10 1 1 60.95 56.39 4.19 o -9 1 1 7699.86 7930.19 80.97 o -8 1 1 155.96 197.39 4.86 o -7 1 1 15595.10 16466.34 160.53 o -6 1 1 3034.63 2849.68 29.67 o -5 1 1 5503.75 5957.26 58.40 o -4 1 1 1944.50 2038.09 22.82 o -3 1 1 4.17 5.67 2.66 o -2 1 1 1592.97 1612.09 26.61 o -1 1 1 13742.26 14803.19 203.18 o 0 1 1 1461.53 1559.29 18.79 o 1 1 1 22443.83 23973.68 280.16 o 2 1 1 871.03 765.25 9.12 o 3 1 1 7828.82 8115.41 84.79 o 4 1 1 134.02 131.41 3.32 o 5 1 1 3897.24 3937.39 42.06 o 6 1 1 2922.68 2992.10 32.51 o 7 1 1 4.34 10.62 3.29 o 8 1 1 8629.60 8696.97 95.24 o 9 1 1 308.67 294.65 7.32 o 10 1 1 2966.53 2979.45 35.50 o 11 1 1 4777.52 4924.00 57.93 o 12 1 1 194.32 150.98 8.12 o 13 1 1 3514.11 3436.76 49.16 o 14 1 1 114.94 99.25 10.33 o 15 1 1 1797.01 1799.29 32.17 o 16 1 1 1550.66 1491.92 29.16 o 17 1 1 57.97 34.47 12.42 o 18 1 1 2685.75 2527.55 44.11 o 19 1 1 173.48 164.02 15.34 o 20 1 1 705.26 743.44 25.42 o 21 1 1 0.60 10.63 17.93 o 22 1 1 364.83 382.39 23.14 o 23 1 1 0.13 9.76 21.19 o 24 1 1 46.98 85.13 22.90 o -25 2 1 91.84 84.82 29.89 o -24 2 1 94.01 142.99 28.32 o -23 2 1 0.01 20.66 24.42 o -22 2 1 3005.09 3124.61 62.20 o -21 2 1 8.93 9.80 14.63 o -20 2 1 2271.59 2345.02 47.35 o -19 2 1 32.77 16.21 13.02 o -18 2 1 3297.64 3016.82 52.42 o -17 2 1 1970.63 1927.34 46.37 o -16 2 1 317.78 342.29 13.84 o -15 2 1 1758.15 1730.29 39.02 o -14 2 1 2545.88 2723.07 36.40 o -13 2 1 2049.83 2000.59 26.28 o -12 2 1 2954.89 2837.35 32.88 o -11 2 1 21.64 20.24 4.27 o -10 2 1 21723.99 22931.56 258.45 o -9 2 1 2725.92 2938.96 33.92 o -8 2 1 1872.52 1463.71 18.14 o -7 2 1 9567.58 9731.77 106.16 o -6 2 1 12774.68 13656.51 148.00 o -5 2 1 13933.70 13996.39 172.95 o -4 2 1 42001.73 46733.55 640.71 o -3 2 1 128283.36 127577.80 2019.89 o -2 2 1 27848.08 30623.21 420.24 o -1 2 1 65098.25 66382.43 775.48 o 0 2 1 79003.17 80346.57 832.26 o 1 2 1 165.11 128.27 4.93 o 2 2 1 10483.92 11229.45 126.55 o 3 2 1 1181.32 1247.03 15.48 o 4 2 1 1421.47 1788.13 20.08 o 5 2 1 3246.16 3089.29 34.83 o 6 2 1 4010.77 4138.46 46.32 o 7 2 1 19673.71 20660.69 207.97 o 8 2 1 649.74 785.90 11.22 o 9 2 1 5444.96 5404.00 58.05 o 10 2 1 299.52 395.52 9.99 o 11 2 1 2945.77 2898.46 34.35 o 12 2 1 8461.69 8435.06 97.58 o 13 2 1 521.98 512.50 13.93 o 14 2 1 9664.19 9213.80 123.68 o 15 2 1 795.19 769.98 19.84 o 16 2 1 554.29 649.48 30.99 o 17 2 1 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228.20 o 2 3 1 365.25 470.37 7.22 o 3 3 1 22115.46 22709.79 255.16 o 4 3 1 4277.05 4194.75 46.87 o 5 3 1 3173.49 2971.16 33.99 o 6 3 1 3399.35 3358.98 37.01 o 7 3 1 2462.99 2310.86 27.54 o 8 3 1 249.40 181.81 6.27 o 9 3 1 354.71 344.49 9.13 o 10 3 1 1752.88 1874.24 26.33 o 11 3 1 1089.36 1162.24 19.19 o 12 3 1 56.07 51.90 8.46 o 13 3 1 8776.50 8934.34 127.42 o 14 3 1 1378.12 1330.11 29.34 o 15 3 1 2582.84 2517.42 49.81 o 16 3 1 1465.65 1426.35 38.37 o 17 3 1 431.95 411.89 22.71 o 18 3 1 1850.43 1800.36 46.42 o 19 3 1 19.43 42.87 20.89 o 20 3 1 744.82 750.11 34.43 o 21 3 1 342.46 325.42 28.24 o 22 3 1 655.29 658.38 34.91 o 23 3 1 3.76 0.00 28.67 o -23 4 1 610.43 682.99 43.83 o -22 4 1 30.75 70.68 26.55 o -21 4 1 6.91 -22.85 22.85 o -20 4 1 3.39 -3.95 21.21 o -19 4 1 959.09 979.71 40.55 o -18 4 1 432.08 360.25 32.66 o -17 4 1 709.38 700.75 27.94 o -16 4 1 591.98 589.37 31.92 o -15 4 1 13.30 34.26 14.45 o -14 4 1 11.66 8.27 11.51 o -13 4 1 0.85 6.16 9.88 o -12 4 1 1988.54 2056.18 32.66 o 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25.52 o -10 1 25 1059.83 1108.16 41.97 o -9 1 25 321.87 370.69 37.74 o -8 1 25 810.04 884.78 38.21 o -7 1 25 155.67 155.40 33.26 o -6 1 25 81.48 96.46 30.57 o -5 1 25 675.39 752.45 39.81 o -4 1 25 2.97 -13.28 29.20 o -3 1 25 643.09 582.76 38.91 o -2 1 25 37.22 60.48 34.19 o -1 1 25 382.17 371.83 39.17 o 0 1 25 185.15 152.30 42.04 o -23 2 25 76.42 111.27 24.11 o -22 2 25 51.17 56.02 28.32 o -21 2 25 194.44 196.85 25.37 o -20 2 25 346.90 307.84 26.40 o -19 2 25 77.32 80.21 23.55 o -18 2 25 1495.46 1470.14 46.47 o -17 2 25 102.05 91.35 24.21 o -16 2 25 2421.59 2566.53 91.01 o -15 2 25 12.09 5.71 22.96 o -14 2 25 1057.23 1190.03 46.57 o -13 2 25 29.66 19.04 21.49 o -12 2 25 1012.11 1184.35 38.53 o -11 2 25 578.78 623.89 36.35 o -10 2 25 166.01 127.57 27.73 o -9 2 25 100.18 64.21 28.02 o -8 2 25 252.95 257.99 30.75 o -7 2 25 1476.76 1513.28 54.30 o -6 2 25 280.23 251.04 41.77 o -5 2 25 95.27 114.54 28.37 o -4 2 25 1570.12 1614.21 79.07 o -3 2 25 40.63 42.50 28.99 o -2 2 25 346.54 312.74 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27.32 o -7 4 25 33.07 22.84 24.58 o -6 4 25 22.02 63.31 29.01 o -5 4 25 52.94 22.40 28.35 o -4 4 25 58.04 54.70 40.49 o -15 5 25 20.27 3.51 70.16 o -14 5 25 189.33 168.67 36.16 o -13 5 25 7.25 -6.72 33.86 o -12 5 25 222.19 186.82 33.46 o -11 5 25 583.03 490.15 43.44 o -10 5 25 88.76 57.64 33.19 o -9 5 25 117.43 128.05 33.84 o -22 0 26 214.94 327.44 83.32 o -21 0 26 79.29 166.38 43.03 o -20 0 26 101.59 119.28 42.47 o -19 0 26 3487.99 3631.33 129.87 o -18 0 26 193.38 197.15 44.65 o -17 0 26 1436.47 1727.24 83.91 o -16 0 26 3.80 10.52 71.92 o -15 0 26 668.26 681.38 56.47 o -14 0 26 165.62 234.73 39.77 o -13 0 26 175.57 249.20 39.90 o -12 0 26 380.89 369.30 41.27 o -11 0 26 982.62 1048.31 88.74 o -10 0 26 14.19 -34.80 34.80 o -9 0 26 535.87 482.49 45.84 o -8 0 26 1.17 24.84 41.01 o -7 0 26 2081.32 2073.17 80.85 o -6 0 26 102.21 50.65 40.46 o -5 0 26 1305.57 1292.43 68.82 o -4 0 26 1256.25 1313.36 73.50 o -3 0 26 399.54 514.97 70.67 o -2 0 26 3026.91 3319.15 137.02 o -22 1 26 6.12 -22.53 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179.39 35.97 o -12 3 27 210.37 159.83 29.07 o -11 3 27 36.00 20.96 32.14 o -10 3 27 79.99 73.16 33.63 o -9 3 27 129.84 134.36 33.37 o -8 3 27 408.42 424.93 40.88 o -18 0 28 7.35 -9.19 45.92 o -17 0 28 690.69 741.85 80.69 o -16 0 28 0.98 26.96 45.40 o -15 0 28 1351.45 1514.68 86.91 o -14 0 28 297.74 264.93 54.34 o -13 0 28 539.11 486.81 72.98 o -12 0 28 62.96 69.78 43.99 o -11 0 28 219.36 271.56 44.84 o -10 0 28 195.54 163.92 48.56 o -9 0 28 179.65 131.01 46.82 o -8 0 28 1372.52 1489.71 80.99 o -18 1 28 59.97 30.19 36.92 o -17 1 28 260.63 267.53 42.62 o -16 1 28 112.19 166.14 45.87 o -15 1 28 15.81 25.95 33.71 o -14 1 28 6.34 35.08 34.39 o -13 1 28 68.19 77.77 29.69 o -12 1 28 14.11 40.58 30.22 o -11 1 28 408.99 371.11 37.52 o -10 1 28 16.35 -16.64 30.12 o -9 1 28 1248.25 1356.28 60.20 o -8 1 28 17.57 24.52 39.85 o -16 2 28 21.41 -42.85 51.92 o -15 2 28 85.42 84.00 37.24 o -14 2 28 274.31 274.96 36.79 o -13 2 28 25.36 68.27 32.89 o -12 2 28 1.91 21.66 32.88 o -11 2 28 242.59 215.75 37.71 o -10 2 28 22.82 -14.37 37.76 o