#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:04:03 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181903 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/03/2240317.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2240317 _cell_angle_alpha 90.000 _cell_angle_beta 121.949 _cell_angle_gamma 90.000 _cell_length_a 21.1368 _cell_length_b 6.4979 _cell_length_c 16.2352 _exptl_crystal_F_000 912.00 _reflns_d_resolution_high 0.8108 _cod_data_source_file im2457Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 245.49 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 31767.09 30328.76 290.27 o 4 0 0 19092.56 20191.64 174.69 o 6 0 0 5313.30 5741.96 85.38 o 8 0 0 22264.19 22757.06 213.50 o 10 0 0 9161.76 9928.00 119.96 o 12 0 0 9729.40 10070.69 153.24 o 14 0 0 2043.56 2192.74 112.54 o 16 0 0 210.65 190.65 44.89 o 18 0 0 40.28 43.66 31.98 o 20 0 0 23.66 46.74 37.51 o 22 0 0 7.25 103.93 49.20 o 1 1 0 560.28 376.33 10.72 o 3 1 0 563.68 600.62 20.38 o 5 1 0 1298.24 1408.09 23.14 o 7 1 0 452.81 374.74 14.96 o 9 1 0 10.13 3.48 4.25 o 11 1 0 277.92 267.08 17.64 o 13 1 0 40.72 31.28 12.41 o 15 1 0 763.45 739.15 64.52 o 17 1 0 20.35 -6.07 14.66 o 19 1 0 0.01 1.12 21.57 o 21 1 0 14.72 33.55 28.79 o 0 2 0 4195.47 4057.05 94.71 o 2 2 0 2353.57 2356.20 38.84 o 4 2 0 6959.02 6722.62 67.75 o 6 2 0 858.55 748.08 18.17 o 8 2 0 4887.96 4668.35 81.79 o 10 2 0 3610.36 3579.04 63.49 o 12 2 0 1670.34 1719.55 42.43 o 14 2 0 1590.00 1661.42 50.40 o 16 2 0 2732.72 2997.37 71.31 o 18 2 0 289.66 336.08 35.96 o 20 2 0 251.43 291.34 36.71 o 1 3 0 8978.02 9376.68 135.62 o 3 3 0 559.59 508.27 28.04 o 5 3 0 306.95 275.98 18.71 o 7 3 0 377.89 435.34 60.43 o 9 3 0 4465.07 4621.16 76.22 o 11 3 0 54.75 46.87 13.67 o 13 3 0 68.35 63.23 15.88 o 15 3 0 198.75 207.53 26.80 o 17 3 0 123.03 80.57 21.03 o 19 3 0 67.94 48.45 33.81 o 0 4 0 5615.10 5456.14 150.06 o 2 4 0 5282.52 5360.75 85.69 o 4 4 0 5809.99 5735.23 87.98 o 6 4 0 3189.88 3239.56 86.16 o 8 4 0 2134.55 2142.81 103.16 o 10 4 0 2838.66 2932.46 77.79 o 12 4 0 250.44 238.78 38.17 o 14 4 0 1111.05 1257.57 71.78 o 16 4 0 300.12 297.68 32.86 o 18 4 0 169.47 159.21 36.01 o 1 5 0 334.61 345.19 29.34 o 3 5 0 10.99 -4.60 15.20 o 5 5 0 838.80 875.03 58.22 o 7 5 0 1198.66 1094.95 53.85 o 9 5 0 196.79 168.14 27.15 o 11 5 0 1.62 16.89 24.43 o 13 5 0 9.84 -36.83 26.44 o 15 5 0 32.13 31.29 47.66 o 17 5 0 178.57 134.98 43.29 o 0 6 0 4394.68 4444.54 116.52 o 2 6 0 3055.02 3083.53 141.45 o 4 6 0 954.14 797.63 88.56 o 6 6 0 684.16 619.24 61.89 o 8 6 0 279.47 258.26 45.37 o 10 6 0 2317.68 2303.54 340.09 o 12 6 0 722.94 607.06 68.41 o 14 6 0 495.59 377.33 60.65 o 1 7 0 40.64 76.50 53.50 o 3 7 0 147.49 100.58 33.95 o 5 7 0 46.17 26.18 43.05 o 7 7 0 56.08 67.65 32.73 o 9 7 0 3.54 -14.70 37.82 o -21 1 1 193.58 187.52 40.27 o -19 1 1 1469.60 1504.46 74.22 o -17 1 1 656.67 590.08 42.84 o -15 1 1 2313.17 2438.31 57.13 o -13 1 1 445.25 440.65 23.77 o -11 1 1 150.45 96.92 9.16 o -9 1 1 2456.86 2331.93 31.05 o -7 1 1 12170.20 12331.14 99.63 o -5 1 1 30460.95 30234.34 198.30 o -3 1 1 5676.46 6071.51 54.48 o -1 1 1 391.28 444.59 25.81 o 1 1 1 1904.31 1711.29 25.56 o 3 1 1 7281.87 7536.08 141.05 o 5 1 1 13336.31 12807.66 107.43 o 7 1 1 4736.48 4600.82 64.20 o 9 1 1 2753.92 2435.85 74.85 o 11 1 1 1063.35 954.41 27.14 o 13 1 1 732.39 782.26 44.92 o 15 1 1 1076.54 1155.24 53.99 o 17 1 1 687.86 601.26 83.33 o 19 1 1 832.85 832.40 75.03 o 21 1 1 3.92 -22.75 24.35 o -22 2 1 3.95 3.62 31.06 o -20 2 1 5.94 -20.93 18.72 o -18 2 1 27.48 39.48 19.74 o -16 2 1 16.59 45.32 15.68 o -14 2 1 7.83 2.26 11.36 o -12 2 1 891.87 856.96 36.46 o -10 2 1 1029.40 950.10 24.05 o -8 2 1 909.76 797.20 26.40 o -6 2 1 1504.38 1770.50 34.14 o -4 2 1 1523.50 1565.03 28.33 o -2 2 1 1131.07 1137.87 25.65 o 0 2 1 677.61 690.73 25.04 o 2 2 1 3001.40 3354.36 47.22 o 4 2 1 803.10 792.25 26.55 o 6 2 1 430.74 470.32 51.20 o 8 2 1 76.48 55.31 12.73 o 10 2 1 1036.95 959.81 36.32 o 12 2 1 168.52 194.20 28.72 o 14 2 1 27.82 33.76 15.82 o 16 2 1 0.22 3.15 15.82 o 18 2 1 68.83 41.34 22.41 o 20 2 1 12.47 -13.55 42.74 o -21 3 1 346.47 396.72 43.85 o -19 3 1 162.39 175.71 31.17 o -17 3 1 534.45 496.42 37.75 o -15 3 1 3851.96 3895.27 81.51 o -13 3 1 3276.57 3444.84 72.64 o -11 3 1 3821.47 4033.73 72.92 o -9 3 1 4319.28 4237.90 72.26 o -7 3 1 5275.49 5575.69 71.92 o -5 3 1 11838.52 12182.73 132.08 o -3 3 1 18713.29 18885.07 184.14 o -1 3 1 6363.71 6892.74 110.67 o 1 3 1 3547.37 3476.42 58.66 o 3 3 1 1185.17 980.82 28.92 o 5 3 1 555.07 465.25 17.62 o 7 3 1 1721.22 1579.79 46.78 o 9 3 1 3463.09 3344.99 116.42 o 11 3 1 582.50 679.45 38.34 o 13 3 1 66.21 51.71 16.95 o 15 3 1 46.81 45.64 18.25 o 17 3 1 6.52 -3.83 19.68 o 19 3 1 380.84 350.65 47.23 o -18 4 1 7.63 -13.88 21.21 o -16 4 1 215.92 210.84 33.93 o -14 4 1 57.79 19.05 15.42 o -12 4 1 1.34 -1.96 12.85 o -10 4 1 229.99 217.06 52.32 o -8 4 1 35.30 28.02 14.27 o -6 4 1 1671.53 1718.74 52.76 o -4 4 1 686.19 811.09 35.10 o -2 4 1 17.79 2.60 9.81 o 0 4 1 50.46 27.23 13.90 o 2 4 1 285.58 251.68 22.09 o 4 4 1 103.06 76.02 32.29 o 6 4 1 13.47 2.26 13.29 o 8 4 1 13.10 4.08 14.77 o 10 4 1 1288.37 1319.17 47.50 o 12 4 1 119.34 110.76 21.57 o 14 4 1 42.66 24.06 16.58 o 16 4 1 35.04 24.83 19.00 o 18 4 1 3.24 9.83 22.84 o -17 5 1 440.21 418.84 63.24 o -15 5 1 569.95 619.64 72.56 o -13 5 1 11.38 -5.89 26.58 o -11 5 1 315.72 293.45 45.26 o -9 5 1 1245.76 1257.88 100.55 o -7 5 1 667.88 717.48 121.15 o -5 5 1 5546.06 5573.63 114.67 o -3 5 1 1413.07 1393.87 51.04 o -1 5 1 913.14 876.75 54.79 o 1 5 1 662.10 634.32 38.12 o 3 5 1 2870.85 2937.94 89.19 o 5 5 1 3784.63 3874.37 106.53 o 7 5 1 548.03 595.20 51.66 o 9 5 1 2194.57 2260.57 73.81 o 11 5 1 56.80 88.54 23.37 o 13 5 1 186.97 213.76 108.54 o 15 5 1 321.68 362.11 46.02 o -14 6 1 46.46 -2.25 30.79 o -12 6 1 18.90 7.49 54.73 o -10 6 1 143.08 76.47 31.86 o -8 6 1 0.26 20.37 23.46 o -6 6 1 325.10 362.15 48.84 o -4 6 1 498.10 487.97 54.23 o -2 6 1 239.02 129.82 61.50 o 0 6 1 15.79 21.50 18.85 o 2 6 1 6.16 -18.98 15.55 o 4 6 1 112.59 78.82 43.66 o 6 6 1 122.18 54.73 36.90 o 8 6 1 24.61 33.87 27.87 o 10 6 1 0.46 11.69 26.01 o 12 6 1 7.14 52.27 33.48 o -11 7 1 52.29 90.45 37.46 o -9 7 1 102.26 110.57 42.01 o -7 7 1 752.87 891.26 236.15 o -5 7 1 344.80 314.65 49.87 o -3 7 1 97.59 37.51 48.58 o -1 7 1 232.87 310.57 76.26 o 3 7 1 11.60 -25.21 33.82 o 5 7 1 1183.21 1407.85 128.22 o 7 7 1 666.87 710.86 94.09 o 9 7 1 91.41 75.96 37.07 o 0 8 1 3.71 -47.35 39.97 o -22 0 2 5.02 42.43 41.82 o -20 0 2 1033.87 1225.05 113.16 o -18 0 2 99.48 65.19 33.82 o -16 0 2 271.89 370.20 38.47 o -14 0 2 3748.24 3735.35 72.61 o -12 0 2 4852.32 4728.22 107.21 o -10 0 2 1110.11 1069.16 63.13 o -8 0 2 6369.57 6241.38 78.55 o -6 0 2 10340.14 10968.93 108.62 o -4 0 2 6876.98 6806.77 68.10 o -2 0 2 6533.47 7119.05 81.53 o 0 0 2 59679.59 60964.42 572.71 o 2 0 2 4163.04 4833.50 67.10 o 4 0 2 60265.79 60931.30 594.85 o 6 0 2 1455.53 1664.88 44.65 o 8 0 2 1458.65 1295.73 35.03 o 10 0 2 499.46 444.46 30.05 o 12 0 2 5102.16 5178.87 219.55 o 14 0 2 719.40 720.15 76.26 o 16 0 2 40.08 57.81 34.44 o 18 0 2 576.77 646.35 83.64 o 20 0 2 24.72 1.84 34.44 o -23 1 2 2.44 -16.60 38.44 o -21 1 2 86.88 69.96 30.27 o -19 1 2 251.71 285.13 32.69 o -17 1 2 126.37 83.83 26.05 o -15 1 2 1.98 3.83 8.92 o -13 1 2 495.37 511.36 24.46 o -11 1 2 3317.50 3547.19 43.48 o -9 1 2 569.03 482.78 23.06 o -7 1 2 32.25 62.04 10.32 o -5 1 2 280.54 224.08 9.84 o -3 1 2 13183.33 13786.49 200.56 o -1 1 2 437.94 387.36 12.39 o 1 1 2 756.87 914.45 16.38 o 3 1 2 26.55 42.23 16.57 o 5 1 2 879.66 1080.49 30.18 o 7 1 2 39.71 30.93 7.50 o 9 1 2 20.22 39.99 9.55 o 11 1 2 13.69 8.75 9.92 o 13 1 2 208.31 147.64 19.33 o 15 1 2 315.54 334.94 36.62 o 17 1 2 0.05 -1.27 20.42 o 19 1 2 15.87 -15.69 21.86 o -22 2 2 135.31 150.94 30.92 o -20 2 2 604.51 641.91 53.31 o -18 2 2 142.95 149.61 22.47 o -16 2 2 488.89 505.50 33.85 o -14 2 2 274.63 368.14 26.89 o -12 2 2 5876.19 6000.00 72.79 o -10 2 2 5237.27 5146.47 62.22 o -8 2 2 3013.24 2898.96 41.14 o -6 2 2 479.20 362.26 15.47 o -4 2 2 9512.21 9123.75 78.27 o -2 2 2 22.64 43.28 12.72 o 0 2 2 15025.09 14402.50 123.03 o 2 2 2 17083.10 17152.65 122.91 o 4 2 2 9065.65 8409.47 119.60 o 6 2 2 199.97 198.40 18.77 o 8 2 2 2852.53 2599.98 59.43 o 10 2 2 3714.33 3840.00 79.54 o 12 2 2 2777.74 2670.43 61.57 o 14 2 2 2813.13 2817.32 66.53 o 16 2 2 643.12 663.12 48.10 o 18 2 2 169.94 143.24 35.72 o -21 3 2 61.30 80.59 36.86 o -19 3 2 333.34 300.05 31.34 o -17 3 2 114.90 53.25 18.75 o -15 3 2 383.27 326.28 28.67 o -13 3 2 391.11 459.51 31.40 o -11 3 2 2.95 -1.07 10.15 o -9 3 2 1060.49 1081.76 28.73 o -7 3 2 0.66 0.14 6.70 o -5 3 2 1303.99 1484.09 39.77 o -3 3 2 980.14 1065.59 27.67 o -1 3 2 5276.56 5261.77 79.44 o 1 3 2 2525.16 2584.94 43.34 o 3 3 2 1354.09 1317.42 25.45 o 5 3 2 1814.45 1788.81 36.46 o 7 3 2 0.82 3.02 9.86 o 9 3 2 25.15 22.58 13.35 o 11 3 2 110.04 143.25 33.49 o 13 3 2 734.59 842.55 77.49 o 15 3 2 198.59 175.00 24.88 o 17 3 2 17.06 23.62 25.02 o 19 3 2 22.72 11.27 24.25 o -20 4 2 74.89 50.24 28.37 o -18 4 2 41.42 39.96 24.58 o -16 4 2 22.29 48.49 30.54 o -14 4 2 174.60 176.54 38.00 o -12 4 2 99.72 49.99 28.60 o -10 4 2 2570.01 2419.14 57.92 o -8 4 2 158.73 112.66 18.08 o -6 4 2 1156.52 1041.54 33.62 o -4 4 2 2949.53 2790.26 57.16 o -2 4 2 5929.26 6148.59 99.06 o 0 4 2 6984.41 7198.10 92.61 o 2 4 2 8859.86 9049.48 103.60 o 4 4 2 8868.09 9426.84 130.14 o 6 4 2 2556.01 2761.42 84.83 o 8 4 2 2986.32 2980.81 74.19 o 10 4 2 3726.79 3748.37 88.04 o 12 4 2 1536.79 1456.25 53.55 o 14 4 2 1377.26 1448.97 60.30 o 16 4 2 155.73 186.98 26.27 o -17 5 2 5.10 5.81 31.47 o -15 5 2 3.91 16.84 26.86 o -13 5 2 66.05 46.71 29.23 o -11 5 2 0.47 -13.55 22.13 o -9 5 2 557.50 661.41 92.25 o -7 5 2 67.00 57.13 23.90 o -5 5 2 705.36 774.44 79.03 o -3 5 2 268.22 275.52 28.38 o -1 5 2 668.56 667.25 40.38 o 1 5 2 267.61 257.38 53.41 o 3 5 2 70.47 55.07 21.19 o 5 5 2 299.51 274.17 39.97 o 7 5 2 1063.22 1170.35 141.45 o 9 5 2 77.09 90.89 27.16 o 11 5 2 136.53 109.86 25.04 o 13 5 2 27.12 20.21 25.82 o 15 5 2 25.82 -8.02 24.43 o -14 6 2 922.71 1067.63 93.15 o -12 6 2 976.29 947.88 86.10 o -10 6 2 2574.29 2486.80 112.08 o -8 6 2 173.57 201.28 33.39 o -6 6 2 1312.11 1417.80 80.19 o -4 6 2 102.50 138.38 54.73 o -2 6 2 1339.99 1480.75 72.90 o 0 6 2 1052.35 1131.72 61.75 o 2 6 2 499.25 577.00 54.98 o 4 6 2 140.26 169.68 34.23 o 6 6 2 50.68 42.05 43.36 o 8 6 2 60.09 31.98 36.90 o 10 6 2 305.93 384.74 57.50 o 12 6 2 150.84 160.05 43.14 o -11 7 2 54.15 65.87 77.49 o -9 7 2 219.05 90.86 37.03 o -7 7 2 488.33 469.09 72.57 o -5 7 2 261.65 360.91 54.42 o -3 7 2 28.42 19.29 30.11 o -1 7 2 57.01 14.76 41.82 o 1 7 2 196.84 193.72 54.73 o 3 7 2 185.84 226.93 59.65 o 5 7 2 25.36 108.85 52.89 o 7 7 2 140.96 138.37 41.52 o 9 7 2 0.05 17.92 28.04 o -23 1 3 8.84 18.13 27.55 o -21 1 3 84.50 91.11 45.78 o -19 1 3 1207.01 1367.81 58.29 o -17 1 3 1098.85 1014.23 42.65 o -15 1 3 3362.01 3584.54 57.97 o -13 1 3 2645.78 2772.54 40.79 o -11 1 3 3658.68 3649.34 50.56 o -9 1 3 3628.30 3421.15 44.24 o -7 1 3 10860.48 11231.86 90.77 o -5 1 3 56408.63 55331.58 461.22 o -3 1 3 29331.71 30452.92 256.84 o -1 1 3 58448.81 57419.80 440.02 o 1 1 3 530.06 576.28 11.42 o 3 1 3 9553.48 9822.22 88.18 o 5 1 3 16971.78 17321.36 145.02 o 7 1 3 14638.37 15165.14 117.95 o 9 1 3 3098.75 3071.16 84.09 o 11 1 3 859.87 870.19 70.39 o 13 1 3 474.65 502.12 41.09 o 15 1 3 142.38 133.76 29.14 o 17 1 3 106.25 81.07 27.61 o 19 1 3 287.34 295.45 46.62 o -22 2 3 5.77 27.57 23.66 o -20 2 3 75.00 58.77 23.20 o -18 2 3 174.70 126.64 28.66 o -16 2 3 25.49 38.85 16.87 o -14 2 3 1102.80 1135.20 40.35 o -12 2 3 20.47 4.53 7.74 o -10 2 3 214.96 203.15 17.55 o -8 2 3 654.76 606.35 20.64 o -6 2 3 285.47 286.52 13.92 o -4 2 3 4359.87 4806.83 52.89 o -2 2 3 9533.78 9792.19 108.15 o 0 2 3 1335.48 1363.48 36.95 o 2 2 3 0.24 -2.64 2.90 o 4 2 3 164.74 106.15 14.10 o 6 2 3 102.62 51.40 12.69 o 8 2 3 42.60 39.82 12.86 o 10 2 3 822.78 846.18 45.20 o 12 2 3 216.64 198.76 22.44 o 14 2 3 162.86 126.86 33.59 o 16 2 3 123.63 76.82 23.80 o 18 2 3 32.70 49.33 28.69 o -21 3 3 450.96 329.39 52.10 o -19 3 3 559.79 603.43 51.64 o -17 3 3 2006.46 2120.32 62.36 o -15 3 3 2552.76 2543.38 62.61 o -13 3 3 1329.70 1367.47 43.23 o -11 3 3 4515.17 4730.93 135.86 o -9 3 3 7473.96 7628.37 90.66 o -7 3 3 2134.03 2069.53 39.75 o -5 3 3 6873.42 6595.75 77.48 o -3 3 3 5946.64 5731.06 110.45 o -1 3 3 1771.53 1674.32 36.87 o 1 3 3 1808.09 1605.50 49.62 o 3 3 3 2207.08 1898.00 28.11 o 5 3 3 1975.64 2052.97 53.23 o 7 3 3 702.13 700.86 40.06 o 9 3 3 1071.54 1070.40 46.43 o 11 3 3 327.55 371.47 34.24 o 13 3 3 686.67 728.86 69.68 o 15 3 3 535.73 480.75 42.37 o 17 3 3 22.63 23.14 22.23 o -20 4 3 511.32 599.79 84.87 o -18 4 3 39.97 24.13 30.47 o -16 4 3 3.32 -4.10 44.59 o -14 4 3 172.94 106.29 34.13 o -12 4 3 510.23 534.73 94.40 o -10 4 3 262.29 206.89 35.78 o -8 4 3 205.24 270.16 26.56 o -6 4 3 946.39 895.27 40.30 o -4 4 3 1807.60 1876.64 42.94 o -2 4 3 216.61 231.26 51.60 o 0 4 3 1131.88 1236.58 35.82 o 2 4 3 992.94 1008.55 61.03 o 4 4 3 446.46 379.26 40.57 o 6 4 3 9.12 14.03 12.95 o 8 4 3 1384.54 1289.53 50.88 o 10 4 3 325.99 275.44 30.59 o 12 4 3 37.43 18.18 16.92 o 14 4 3 42.06 7.41 18.48 o 16 4 3 59.17 51.67 21.68 o -19 5 3 323.02 324.42 58.47 o -17 5 3 245.50 194.50 45.51 o -15 5 3 782.57 790.45 77.03 o -13 5 3 345.71 206.64 40.08 o -11 5 3 2656.53 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