#------------------------------------------------------------------------------ #$Date: 2018-02-21 09:11:56 +0200 (Wed, 21 Feb 2018) $ #$Revision: 206529 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/23/2242389.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_2242389 _cell_angle_alpha 90.000 _cell_angle_beta 112.470 _cell_angle_gamma 90.000 _cell_length_a 24.8210 _cell_length_b 12.1508 _cell_length_c 26.2190 _exptl_crystal_F_000 2912.00 _reflns_d_resolution_high 0.7488 _cod_data_source_file hb77262sup3.hkl _cod_data_source_block 2 _shelx_title ' ljs33s in C2/c # 15' _shelx_refln_list_code 4 _shelx_f_calc_maximum 736.16 _shelx_f_squared_multiplier 1.000 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 4 0 0 6425.51 6107.29 184.61 o 6 0 0 6633.27 6787.26 170.74 o 8 0 0 2985.53 2903.05 79.49 o 10 0 0 119.25 91.96 12.39 o 12 0 0 1969.72 2055.15 64.20 o 14 0 0 2236.91 2026.17 65.04 o 16 0 0 1189.60 1113.15 111.16 o 18 0 0 6285.31 6364.20 174.62 o 20 0 0 2190.87 2197.58 76.70 o 22 0 0 47.83 100.66 53.98 o 24 0 0 56.48 98.23 59.33 o 26 0 0 0.03 19.45 58.35 o 28 0 0 3.12 -7.78 50.09 o 30 0 0 241.40 123.03 61.76 o 1 1 0 22378.69 22292.39 544.16 o 3 1 0 6965.99 6284.59 156.29 o 5 1 0 3926.68 3714.41 73.80 o 7 1 0 1348.33 1129.16 40.88 o 9 1 0 2.80 8.69 5.28 o 11 1 0 23010.45 21967.70 417.76 o 13 1 0 10065.77 9940.39 180.65 o 15 1 0 1207.88 1159.73 32.00 o 17 1 0 15.90 11.01 10.73 o 19 1 0 2145.06 2110.28 57.93 o 21 1 0 3247.61 3141.05 98.60 o 23 1 0 7.84 -15.38 34.83 o 25 1 0 18.47 7.67 40.19 o 27 1 0 6.00 -17.16 40.27 o 29 1 0 198.17 165.86 47.05 o 0 2 0 129962.25 140000.56 4283.88 o 2 2 0 22543.62 21289.60 655.02 o 6 2 0 1457.04 1558.03 76.35 o 8 2 0 294.11 362.75 12.80 o 10 2 0 555.48 552.74 18.91 o 12 2 0 73.19 69.15 9.54 o 14 2 0 1996.32 1811.72 46.42 o 16 2 0 3.27 -8.85 9.56 o 18 2 0 101.62 110.37 19.97 o 20 2 0 0.14 -7.91 18.16 o 22 2 0 129.22 130.45 25.59 o 24 2 0 212.15 241.25 55.26 o 26 2 0 464.51 303.44 68.57 o 28 2 0 4.06 -27.09 39.93 o 30 2 0 21.26 1.95 59.81 o 1 3 0 249.52 272.32 13.52 o 3 3 0 11529.36 12150.14 268.21 o 5 3 0 60708.11 61646.25 1306.76 o 7 3 0 3558.06 3314.59 95.07 o 9 3 0 930.08 1033.73 37.50 o 11 3 0 238.89 176.64 19.39 o 13 3 0 111.02 113.78 12.10 o 15 3 0 115.97 103.56 16.14 o 17 3 0 9.68 14.29 15.07 o 19 3 0 671.12 664.57 43.66 o 21 3 0 9.83 26.37 20.54 o 23 3 0 12.82 40.60 23.69 o 25 3 0 6.50 17.74 30.38 o 27 3 0 101.09 129.47 46.73 o 29 3 0 0.89 -27.23 53.00 o 0 4 0 5990.16 6098.51 198.38 o 2 4 0 26339.30 27081.38 1107.25 o 4 4 0 66.94 95.44 9.78 o 6 4 0 632.25 576.37 19.77 o 8 4 0 6558.39 5327.65 257.24 o 10 4 0 11604.18 11788.48 260.41 o 12 4 0 13.11 25.51 7.98 o 14 4 0 20.77 56.01 12.53 o 16 4 0 0.26 -2.26 13.86 o 18 4 0 1516.45 1511.91 65.75 o 20 4 0 1.80 1.90 20.02 o 22 4 0 23.86 61.90 23.60 o 24 4 0 15.88 29.65 25.44 o 26 4 0 619.34 605.66 212.67 o 28 4 0 43.95 138.10 76.35 o 1 5 0 1022.32 1058.13 33.22 o 3 5 0 859.98 775.61 28.16 o 5 5 0 14060.12 18040.79 408.21 o 7 5 0 11554.48 11997.94 311.67 o 9 5 0 4794.83 4185.95 103.32 o 11 5 0 4052.05 3047.08 93.62 o 13 5 0 282.06 343.17 30.86 o 15 5 0 265.41 301.24 26.24 o 17 5 0 59.31 92.40 20.30 o 19 5 0 2362.32 2518.21 85.77 o 21 5 0 532.97 495.39 47.88 o 23 5 0 6.57 6.38 24.77 o 25 5 0 33.73 94.12 45.57 o 27 5 0 72.17 64.84 47.05 o 0 6 0 18003.02 18085.95 683.95 o 2 6 0 21694.62 24420.47 536.88 o 4 6 0 2247.85 2445.61 66.74 o 6 6 0 3579.73 3959.51 117.06 o 8 6 0 3742.83 3464.72 131.58 o 10 6 0 3611.38 3488.32 107.49 o 12 6 0 476.54 569.80 31.78 o 14 6 0 1879.59 1604.48 65.33 o 16 6 0 54.04 74.48 21.20 o 18 6 0 1332.99 1394.72 53.70 o 20 6 0 116.92 110.44 26.74 o 22 6 0 323.65 397.18 46.29 o 24 6 0 49.46 57.14 32.83 o 26 6 0 36.69 83.30 38.23 o 28 6 0 4.03 -1.49 41.54 o 1 7 0 1359.49 1322.05 43.90 o 3 7 0 295.91 265.17 19.82 o 5 7 0 371.17 461.88 32.43 o 7 7 0 286.74 361.08 23.39 o 9 7 0 320.47 305.67 28.28 o 11 7 0 3228.68 3153.68 177.01 o 13 7 0 3446.02 2979.66 127.05 o 15 7 0 139.30 130.63 27.92 o 17 7 0 444.93 545.49 38.92 o 19 7 0 79.47 104.03 25.65 o 21 7 0 2.44 -16.68 22.88 o 23 7 0 49.05 40.29 30.39 o 25 7 0 78.97 103.66 39.41 o 27 7 0 66.79 110.12 40.38 o 0 8 0 4490.89 3709.22 224.90 o 2 8 0 1275.68 1394.51 48.08 o 4 8 0 68.56 94.88 17.37 o 6 8 0 1266.94 1328.04 56.56 o 8 8 0 1253.27 1195.52 53.11 o 10 8 0 212.90 231.16 37.06 o 12 8 0 60.41 48.63 27.85 o 14 8 0 1226.00 1011.88 68.94 o 16 8 0 5.19 12.28 31.35 o 18 8 0 36.22 56.95 27.74 o 20 8 0 269.74 328.27 53.79 o 22 8 0 43.54 32.42 31.17 o 24 8 0 26.44 70.94 34.25 o 26 8 0 77.51 114.04 49.43 o 1 9 0 1929.59 1795.89 95.65 o 3 9 0 146.34 133.36 21.53 o 5 9 0 45.28 110.17 26.11 o 7 9 0 84.08 125.97 26.57 o 9 9 0 253.86 311.55 43.07 o 11 9 0 387.44 518.34 55.31 o 13 9 0 442.31 474.93 67.35 o 15 9 0 16.15 5.31 29.09 o 17 9 0 71.68 72.82 39.92 o 19 9 0 243.26 292.68 53.00 o 21 9 0 576.19 640.00 111.84 o 23 9 0 8.41 -19.54 35.57 o 25 9 0 20.48 -3.66 38.16 o 0 10 0 3941.64 3676.99 145.30 o 2 10 0 527.84 462.97 39.65 o 4 10 0 469.73 412.40 58.56 o 6 10 0 4741.18 4594.53 144.47 o 8 10 0 2788.43 3077.52 136.32 o 10 10 0 1586.23 1659.91 91.25 o 12 10 0 68.42 29.18 32.92 o 14 10 0 0.35 -27.33 27.33 o 16 10 0 174.88 228.48 49.30 o 18 10 0 3.36 57.19 39.88 o 20 10 0 1.27 -1.32 37.65 o 22 10 0 234.10 244.57 66.13 o 24 10 0 58.02 152.56 150.99 o 1 11 0 586.58 542.55 36.27 o 3 11 0 527.42 594.01 82.00 o 5 11 0 572.37 573.02 58.87 o 7 11 0 6729.53 6400.98 241.55 o 9 11 0 79.31 115.50 39.69 o 11 11 0 6.21 -18.02 24.64 o 13 11 0 26.63 31.48 31.46 o 15 11 0 0.54 -9.86 36.47 o 17 11 0 0.87 16.43 35.53 o 19 11 0 337.32 493.04 67.70 o 21 11 0 284.35 375.43 65.42 o 0 12 0 210.33 183.81 61.76 o 2 12 0 63.95 71.51 30.55 o 4 12 0 311.48 349.21 42.39 o 6 12 0 80.22 119.01 41.88 o 8 12 0 272.57 335.62 57.07 o 10 12 0 71.34 75.64 37.25 o 12 12 0 447.83 325.98 55.70 o 14 12 0 147.51 142.29 46.76 o 16 12 0 193.10 205.54 56.41 o 18 12 0 3.40 15.75 39.87 o 20 12 0 72.19 69.37 45.71 o 1 13 0 0.91 -12.17 35.29 o 3 13 0 6.33 10.15 29.53 o 5 13 0 5.59 22.40 35.36 o 7 13 0 1.12 -34.72 34.72 o 9 13 0 2.09 -1.85 33.65 o 11 13 0 12.03 -16.66 37.48 o 13 13 0 30.90 74.74 46.94 o 15 13 0 9.93 31.00 38.12 o 17 13 0 37.43 70.21 42.93 o 0 14 0 84.82 126.92 65.16 o 2 14 0 1.49 -20.24 35.28 o 4 14 0 11.39 112.33 63.22 o 6 14 0 27.61 45.08 35.93 o 8 14 0 132.04 208.04 70.02 o 10 14 0 52.51 -31.56 37.50 o 12 14 0 99.16 86.98 42.63 o 14 14 0 23.77 31.11 42.22 o 1 15 0 25.03 70.51 63.70 o 3 15 0 462.60 528.58 100.17 o 5 15 0 54.16 12.16 61.27 o 7 15 0 377.94 462.78 145.15 o 9 15 0 16.36 24.30 38.14 o 11 15 0 32.65 58.63 45.69 o 2 16 0 6.75 11.18 72.46 o -29 1 1 37.98 -16.51 42.53 o -27 1 1 3.38 6.14 39.84 o -25 1 1 489.45 375.33 52.61 o -23 1 1 45.65 44.70 39.78 o -21 1 1 1.32 13.37 19.09 o -19 1 1 96.74 109.72 20.21 o -17 1 1 1620.18 1585.50 41.16 o -15 1 1 340.98 321.10 29.47 o -13 1 1 5.22 -5.96 6.30 o -11 1 1 1870.20 1978.76 42.40 o -9 1 1 3051.34 3273.33 68.53 o -7 1 1 2931.87 2819.50 53.40 o -5 1 1 381.32 513.50 20.35 o -3 1 1 7116.11 7359.83 183.23 o -1 1 1 82.74 99.20 11.18 o 1 1 1 140.30 124.83 8.75 o 3 1 1 8949.91 7636.73 383.19 o 5 1 1 23443.20 18901.44 475.11 o 7 1 1 6615.91 6535.99 117.70 o 9 1 1 15776.06 15552.59 272.61 o 11 1 1 491.89 443.66 17.48 o 13 1 1 244.04 240.37 15.00 o 15 1 1 639.96 546.89 22.16 o 17 1 1 540.30 566.45 25.51 o 19 1 1 133.22 196.07 21.49 o 21 1 1 5.97 31.85 19.99 o 23 1 1 66.35 90.04 41.09 o 25 1 1 46.56 25.74 37.94 o 27 1 1 1.78 -4.74 37.80 o 29 1 1 3.83 -13.47 37.78 o -30 2 1 61.55 124.97 53.12 o -28 2 1 21.40 85.24 45.00 o -26 2 1 79.19 132.55 45.83 o -24 2 1 74.63 38.53 29.19 o -22 2 1 77.27 113.52 24.95 o -20 2 1 660.10 696.43 36.51 o -18 2 1 195.13 228.62 23.51 o -16 2 1 7268.08 6649.92 138.18 o -14 2 1 751.20 714.52 35.16 o -12 2 1 2061.75 2100.00 55.62 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70673.13 76446.63 1649.17 o -1 3 1 841.74 901.52 26.45 o 1 3 1 22.48 19.99 6.40 o 3 3 1 71628.79 76699.13 1914.22 o 5 3 1 48901.73 43649.37 1515.78 o 7 3 1 749.78 724.82 33.68 o 9 3 1 1757.81 1809.88 48.38 o 11 3 1 0.87 17.64 7.74 o 13 3 1 5262.60 4470.19 126.73 o 15 3 1 6018.51 5761.58 147.52 o 17 3 1 666.81 614.21 32.92 o 19 3 1 245.89 275.98 26.97 o 21 3 1 1114.41 1176.93 50.25 o 23 3 1 8.11 21.53 24.27 o 25 3 1 117.33 99.05 34.19 o 27 3 1 0.12 -16.53 53.00 o 29 3 1 20.17 20.42 60.78 o -28 4 1 73.80 76.83 58.35 o -26 4 1 183.52 195.41 40.92 o -24 4 1 280.31 365.47 51.38 o -22 4 1 86.23 102.57 34.89 o -20 4 1 455.77 397.22 32.20 o -18 4 1 341.48 308.79 43.52 o -16 4 1 5709.21 5383.40 139.30 o -14 4 1 614.08 695.97 32.59 o -12 4 1 2070.84 1811.18 71.25 o -10 4 1 3.44 -0.76 14.03 o -8 4 1 15294.36 15726.34 343.40 o -6 4 1 6927.67 6634.50 134.16 o -4 4 1 1525.31 1585.25 43.24 o -2 4 1 5695.77 5927.20 136.31 o 0 4 1 3043.60 2946.90 310.73 o 2 4 1 2168.47 1767.36 66.89 o 4 4 1 142.03 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486.33 31.86 o 17 5 1 277.40 230.15 25.65 o 19 5 1 326.18 310.56 31.41 o 21 5 1 381.74 435.21 42.84 o 23 5 1 25.77 36.78 24.51 o 25 5 1 101.99 137.09 36.87 o 27 5 1 50.16 140.19 55.24 o -28 6 1 22.35 81.24 49.84 o -26 6 1 100.46 95.20 37.53 o -24 6 1 312.84 335.91 70.19 o -22 6 1 170.94 157.82 30.34 o -20 6 1 118.61 131.54 26.76 o -18 6 1 513.63 592.53 40.71 o -16 6 1 225.12 262.91 33.58 o -14 6 1 614.90 600.50 40.49 o -12 6 1 402.95 490.96 60.90 o -10 6 1 2335.94 2641.82 72.68 o -8 6 1 28.54 3.54 9.28 o -6 6 1 140.77 116.14 17.76 o -4 6 1 1.82 17.63 9.43 o -2 6 1 161.10 142.42 15.19 o 0 6 1 121.27 85.76 14.77 o 2 6 1 18940.61 19678.99 502.25 o 4 6 1 3893.39 3916.26 98.72 o 6 6 1 0.36 -0.92 11.14 o 8 6 1 2076.44 1752.18 127.54 o 10 6 1 284.25 357.67 29.86 o 12 6 1 6.07 21.81 14.16 o 14 6 1 966.46 897.38 62.31 o 16 6 1 1328.01 1239.82 48.90 o 18 6 1 264.68 262.75 30.18 o 20 6 1 148.51 132.86 27.40 o 22 6 1 0.92 26.27 27.71 o 24 6 1 16.33 24.17 40.08 o 26 6 1 50.98 45.35 31.40 o 28 6 1 65.53 85.10 78.29 o -27 7 1 59.04 107.31 38.89 o -25 7 1 216.84 194.97 45.38 o -23 7 1 345.68 303.85 72.08 o -21 7 1 8.90 -20.60 20.60 o -19 7 1 862.78 891.54 43.77 o -17 7 1 1715.76 1520.20 68.20 o -15 7 1 32.52 45.52 24.03 o -13 7 1 345.11 294.60 30.75 o -11 7 1 251.16 253.84 54.71 o -9 7 1 1139.93 1033.66 74.12 o -7 7 1 440.23 542.89 25.71 o -5 7 1 274.26 273.34 31.71 o -3 7 1 9.54 -6.41 9.73 o -1 7 1 251.26 209.14 19.03 o 1 7 1 484.27 447.73 24.24 o 3 7 1 4816.23 5059.25 125.03 o 5 7 1 14590.34 14769.60 333.93 o 7 7 1 6641.04 7135.22 200.06 o 9 7 1 1546.57 1585.94 62.49 o 11 7 1 1672.33 1582.89 96.18 o 13 7 1 1513.51 1416.26 78.18 o 15 7 1 507.87 492.90 52.13 o 17 7 1 85.87 89.55 23.94 o 19 7 1 124.40 137.97 27.17 o 21 7 1 2.60 -2.83 25.98 o 23 7 1 28.81 61.24 32.34 o 25 7 1 46.97 35.25 33.92 o 27 7 1 6.65 -8.53 32.68 o -26 8 1 1.15 12.61 33.94 o -24 8 1 127.03 156.66 41.82 o -22 8 1 95.85 59.43 30.43 o -20 8 1 0.63 -13.82 22.96 o -18 8 1 155.18 156.21 44.41 o -16 8 1 2116.42 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