#------------------------------------------------------------------------------ #$Date: 2017-07-25 13:27:16 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199260 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/66/1546666.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_1546666 _cell_angle_alpha 90.000 _cell_angle_beta 92.289 _cell_angle_gamma 90.000 _cell_length_a 5.6382 _cell_length_b 13.6222 _cell_length_c 20.6623 _exptl_crystal_F_000 792.00 _reflns_d_resolution_high 0.7888 _cod_data_source_file su4148Isup2.hkl _cod_data_source_block I _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 228.83 _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 1 0 0 1571.42 1294.12 108.47 o 2 0 0 277.55 264.93 12.16 o 3 0 0 1894.14 1979.70 65.66 o 4 0 0 3062.81 2994.58 120.37 o 5 0 0 391.88 324.09 31.81 o 6 0 0 39.96 59.13 18.56 o 7 0 0 48.82 68.30 36.61 o 1 1 0 487.92 418.86 18.13 o 2 1 0 17096.12 16076.83 296.37 o 3 1 0 182.19 203.10 13.17 o 4 1 0 85.40 116.31 9.13 o 5 1 0 4.11 13.11 8.07 o 6 1 0 383.55 404.52 27.93 o 7 1 0 151.86 165.28 30.57 o 1 2 0 2742.28 2958.70 53.80 o 2 2 0 738.60 726.24 17.36 o 3 2 0 1076.85 995.95 32.11 o 4 2 0 930.26 823.47 36.81 o 5 2 0 64.67 63.84 10.12 o 6 2 0 26.37 38.08 11.87 o 7 2 0 46.41 49.15 19.26 o 1 3 0 503.09 498.93 12.70 o 2 3 0 5472.81 5476.28 93.02 o 3 3 0 1086.37 1045.25 37.38 o 4 3 0 299.72 323.80 19.52 o 5 3 0 438.11 431.00 25.59 o 6 3 0 582.29 616.13 36.56 o 7 3 0 917.33 998.40 64.02 o 0 4 0 26663.29 32668.58 835.61 o 1 4 0 12350.12 13727.68 220.12 o 2 4 0 950.05 931.28 25.35 o 3 4 0 1378.33 1353.24 40.66 o 4 4 0 456.15 439.78 22.15 o 5 4 0 1359.63 1307.23 45.78 o 6 4 0 22.11 59.73 14.83 o 1 5 0 1294.02 1375.10 31.39 o 2 5 0 1382.32 1394.53 42.13 o 3 5 0 4411.01 4126.48 112.36 o 4 5 0 53.79 86.76 17.50 o 5 5 0 764.08 771.56 35.83 o 6 5 0 598.90 558.54 42.15 o 0 6 0 3086.57 3580.13 79.51 o 1 6 0 525.71 510.93 15.48 o 2 6 0 1238.47 1301.76 39.43 o 3 6 0 86.59 89.44 7.28 o 4 6 0 46.83 46.51 8.54 o 5 6 0 139.68 114.39 31.00 o 6 6 0 0.01 -3.16 12.16 o 1 7 0 12.47 11.48 4.56 o 2 7 0 1476.61 1508.15 82.90 o 3 7 0 789.28 845.89 58.73 o 4 7 0 1345.58 1337.45 56.28 o 5 7 0 1.20 6.93 10.81 o 6 7 0 8.46 -2.29 12.69 o 0 8 0 952.97 1084.07 44.10 o 1 8 0 7135.12 7432.26 155.99 o 2 8 0 0.05 7.14 4.70 o 3 8 0 1112.84 1196.57 50.75 o 4 8 0 322.56 275.67 26.35 o 5 8 0 53.10 56.98 16.40 o 6 8 0 1.11 19.90 14.54 o 1 9 0 2200.66 2377.31 51.82 o 2 9 0 111.14 134.27 10.88 o 3 9 0 3187.27 3139.58 109.04 o 4 9 0 20.65 26.27 11.47 o 5 9 0 347.02 353.30 33.86 o 6 9 0 371.61 298.54 33.71 o 0 10 0 2084.80 2282.17 104.54 o 1 10 0 252.71 304.82 22.18 o 2 10 0 5.14 3.74 4.77 o 3 10 0 315.16 332.13 29.24 o 4 10 0 77.56 79.52 22.75 o 5 10 0 42.98 40.38 19.62 o 1 11 0 67.06 74.12 14.73 o 2 11 0 958.02 1004.71 46.94 o 3 11 0 92.53 110.66 18.62 o 4 11 0 3.80 2.72 11.65 o 5 11 0 862.06 941.25 87.96 o 0 12 0 6931.13 7501.15 479.34 o 1 12 0 1312.34 1364.75 60.50 o 2 12 0 17.92 28.96 10.50 o 3 12 0 44.83 68.32 28.30 o 4 12 0 2369.73 2137.02 86.98 o 5 12 0 83.98 36.16 22.59 o 1 13 0 0.29 -3.39 10.34 o 2 13 0 1544.82 1390.28 53.30 o 3 13 0 325.51 215.14 33.76 o 4 13 0 26.09 3.89 13.22 o 0 14 0 3546.62 3626.38 162.82 o 1 14 0 597.05 636.52 48.10 o 2 14 0 2.73 5.68 11.01 o 3 14 0 355.25 254.30 38.58 o 4 14 0 9.92 -6.24 14.57 o 1 15 0 20.20 19.99 15.05 o 2 15 0 16.01 13.80 25.16 o 3 15 0 874.09 867.77 76.92 o 0 16 0 1715.73 1571.54 123.86 o 1 16 0 241.11 254.42 39.16 o 2 16 0 176.72 142.35 28.39 o 1 17 0 587.55 540.20 47.83 o -7 1 1 534.85 562.09 45.43 o -6 1 1 46.80 53.77 22.41 o -5 1 1 123.78 124.99 14.63 o -4 1 1 1005.73 968.70 32.13 o -3 1 1 923.28 842.20 22.11 o -2 1 1 220.08 246.61 8.82 o -1 1 1 348.67 295.44 7.07 o 0 1 1 63.18 0.78 0.66 o 1 1 1 5.34 4.15 1.89 o 2 1 1 4941.18 4735.76 85.56 o 3 1 1 950.57 939.02 30.73 o 4 1 1 304.45 307.18 20.80 o 5 1 1 130.19 118.11 14.27 o 6 1 1 612.51 753.61 38.34 o 7 1 1 60.82 56.75 22.86 o -7 2 1 192.87 153.79 26.96 o -6 2 1 196.21 200.12 22.56 o -5 2 1 2533.88 2511.24 68.68 o -4 2 1 131.30 143.11 12.81 o -3 2 1 541.93 619.72 22.95 o -2 2 1 15139.00 14200.01 246.06 o -1 2 1 14380.82 14206.46 294.60 o 0 2 1 2279.02 726.46 60.24 o 1 2 1 2103.99 2162.10 41.18 o 2 2 1 4312.69 4179.16 88.60 o 3 2 1 0.27 -4.61 4.61 o 4 2 1 749.94 672.10 26.46 o 5 2 1 3.80 4.06 6.39 o 6 2 1 417.82 392.94 40.78 o 7 2 1 54.17 75.33 29.02 o -7 3 1 10.82 63.23 21.33 o -6 3 1 53.62 40.17 15.59 o -5 3 1 11.87 11.02 7.27 o -4 3 1 2340.44 2264.65 66.27 o -3 3 1 1242.33 1219.46 33.16 o -2 3 1 909.96 990.41 23.02 o -1 3 1 189.11 229.38 10.38 o 0 3 1 8896.62 10666.94 154.89 o 1 3 1 6436.46 6905.20 124.98 o 2 3 1 127.22 120.26 6.82 o 3 3 1 548.17 516.58 20.25 o 4 3 1 3215.53 3003.68 83.72 o 5 3 1 220.25 242.83 19.05 o 6 3 1 44.99 62.76 15.07 o -6 4 1 489.66 457.48 32.81 o -5 4 1 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786.61 36.14 o 4 6 1 186.89 212.78 38.17 o 5 6 1 474.81 503.16 36.96 o 6 6 1 23.05 12.71 13.39 o -6 7 1 202.04 176.31 26.27 o -5 7 1 2353.01 2258.11 87.29 o -4 7 1 2813.19 2630.39 78.22 o -3 7 1 18.45 26.38 5.40 o -2 7 1 188.39 152.80 11.39 o -1 7 1 9236.57 10125.12 208.96 o 0 7 1 839.31 964.48 23.25 o 1 7 1 12105.97 13572.15 302.70 o 2 7 1 115.01 131.62 19.26 o 3 7 1 9.61 9.99 11.85 o 4 7 1 327.86 302.18 33.64 o 5 7 1 270.24 291.89 29.14 o 6 7 1 137.71 159.80 24.59 o -6 8 1 126.47 120.21 33.84 o -5 8 1 109.80 79.56 17.28 o -4 8 1 45.23 48.96 9.13 o -3 8 1 1023.87 1064.05 58.90 o -2 8 1 458.65 499.20 26.99 o -1 8 1 829.61 912.98 25.23 o 0 8 1 1689.09 2095.50 52.34 o 1 8 1 890.21 964.30 41.74 o 2 8 1 4.94 4.92 6.53 o 3 8 1 665.11 629.70 36.05 o 4 8 1 95.07 55.34 21.29 o 5 8 1 347.14 347.09 32.92 o 6 8 1 0.14 12.31 14.01 o -6 9 1 52.17 91.29 28.13 o -5 9 1 138.75 230.30 27.97 o -4 9 1 2282.60 2247.18 85.52 o -3 9 1 22.77 50.74 18.96 o -2 9 1 404.17 426.73 18.59 o -1 9 1 132.10 153.09 10.56 o 0 9 1 506.65 603.21 26.45 o 1 9 1 31.11 46.05 7.61 o 2 9 1 87.01 116.27 15.71 o 3 9 1 4513.90 4375.97 144.53 o 4 9 1 943.75 961.49 63.38 o 5 9 1 48.44 42.40 15.01 o 6 9 1 6.25 -4.94 14.38 o -5 10 1 17.79 1.70 13.65 o -4 10 1 1468.53 1459.76 84.60 o -3 10 1 1011.95 1091.05 95.56 o -2 10 1 683.62 673.97 43.61 o -1 10 1 682.74 763.69 32.22 o 0 10 1 1007.96 1219.64 46.35 o 1 10 1 733.28 792.95 32.26 o 2 10 1 1091.74 1094.15 48.02 o 3 10 1 241.37 273.73 37.83 o 4 10 1 2.57 0.28 13.06 o 5 10 1 156.21 194.44 26.88 o -5 11 1 118.16 180.84 25.25 o -4 11 1 768.18 744.56 67.16 o -3 11 1 508.07 490.29 47.74 o -2 11 1 53.34 50.76 9.30 o -1 11 1 237.72 272.28 22.76 o 0 11 1 1945.47 2136.58 71.77 o 1 11 1 3707.57 3817.01 130.39 o 2 11 1 31.61 23.34 10.82 o 3 11 1 83.92 85.85 16.70 o 4 11 1 575.88 533.57 82.57 o 5 11 1 82.99 91.46 31.84 o -5 12 1 128.29 105.90 22.74 o -4 12 1 335.74 377.72 35.42 o -3 12 1 449.23 450.50 36.42 o -2 12 1 788.17 819.57 50.90 o -1 12 1 27.93 33.51 12.74 o 0 12 1 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240.20 o 3 4 2 591.00 581.49 18.88 o 4 4 2 775.19 767.69 27.87 o 5 4 2 948.57 925.07 38.71 o 6 4 2 25.32 29.69 13.77 o -6 5 2 603.90 660.70 40.94 o -5 5 2 695.05 661.99 33.40 o -4 5 2 989.08 950.64 35.56 o -3 5 2 1332.57 1277.25 35.69 o -2 5 2 0.07 -1.83 2.92 o -1 5 2 3371.17 3728.45 62.66 o 0 5 2 39.94 61.50 4.39 o 1 5 2 940.60 1096.56 20.38 o 2 5 2 2530.88 2722.53 88.98 o 3 5 2 93.86 100.13 13.03 o 4 5 2 146.30 148.88 10.89 o 5 5 2 320.88 295.70 21.26 o 6 5 2 20.86 14.73 13.69 o -6 6 2 488.43 490.65 41.96 o -5 6 2 242.61 258.39 20.66 o -4 6 2 185.56 261.99 25.40 o -3 6 2 76.06 119.58 14.27 o -2 6 2 761.16 836.56 24.65 o -1 6 2 563.95 629.81 17.51 o 0 6 2 0.01 1.95 2.77 o 1 6 2 209.87 264.91 19.42 o 2 6 2 1813.58 1949.00 68.80 o 3 6 2 917.54 819.25 37.30 o 4 6 2 1586.51 1625.60 72.85 o 5 6 2 349.67 347.69 30.89 o 6 6 2 5.92 10.88 12.73 o -6 7 2 173.81 207.34 39.44 o -5 7 2 173.17 289.45 37.39 o -4 7 2 135.60 129.98 26.35 o -3 7 2 40.03 33.57 5.74 o -2 7 2 248.99 278.39 15.56 o -1 7 2 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79.89 10.79 o -2 10 2 248.69 255.58 18.99 o -1 10 2 948.52 989.08 39.34 o 0 10 2 414.15 499.05 26.24 o 1 10 2 310.29 369.24 19.66 o 2 10 2 240.65 277.81 26.43 o 3 10 2 958.71 961.25 48.95 o 4 10 2 1.31 6.03 11.31 o 5 10 2 26.16 43.51 17.72 o -5 11 2 0.05 7.71 13.97 o -4 11 2 95.26 99.90 19.57 o -3 11 2 45.42 50.77 14.46 o -2 11 2 51.41 58.42 18.18 o -1 11 2 133.19 146.51 16.10 o 0 11 2 2920.49 3200.77 87.48 o 1 11 2 1031.18 999.08 34.27 o 2 11 2 135.01 141.87 19.72 o 3 11 2 53.25 51.26 14.57 o 4 11 2 14.36 37.96 14.84 o 5 11 2 675.04 706.72 50.69 o -5 12 2 1.89 12.95 14.69 o -4 12 2 1336.78 1340.36 62.62 o -3 12 2 1523.17 1427.15 62.90 o -2 12 2 116.00 115.60 14.28 o -1 12 2 1051.71 1068.45 43.70 o 0 12 2 193.74 214.25 25.77 o 1 12 2 54.13 52.41 14.25 o 2 12 2 20.55 9.75 10.81 o 3 12 2 2610.45 2377.29 91.26 o 4 12 2 0.14 7.62 16.71 o 5 12 2 16.73 10.54 15.58 o -4 13 2 10.11 15.63 13.40 o -3 13 2 639.70 597.44 69.60 o -2 13 2 318.94 292.12 33.51 o -1 13 2 45.34 56.61 15.68 o 0 13 2 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