#------------------------------------------------------------------------------ #$Date: 2017-07-25 13:31:14 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199272 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/66/1546678.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_1546678 _cell_angle_alpha 90.000 _cell_angle_beta 115.316 _cell_angle_gamma 90.000 _cell_length_a 16.1579 _cell_length_b 3.9960 _cell_length_c 17.5514 _exptl_crystal_F_000 608.00 _reflns_d_resolution_high 0.8019 _cod_data_source_file hb4142Isup2.hkl _cod_data_source_block I _shelx_title ' SOA-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 245.45 _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 3 0 0 1442.47 1402.46 24.94 o 4 0 0 11217.78 11143.74 160.19 o 5 0 0 261.53 276.84 13.73 o 6 0 0 400.32 355.12 16.93 o 7 0 0 550.58 586.46 31.07 o 8 0 0 8339.14 8445.74 129.81 o 9 0 0 16076.22 16669.96 244.72 o 10 0 0 7228.71 7434.60 124.98 o 11 0 0 315.94 315.98 21.90 o 12 0 0 1311.07 1311.70 48.31 o 13 0 0 1288.34 1450.70 74.17 o 14 0 0 464.94 493.55 32.24 o 15 0 0 368.20 318.31 56.37 o 16 0 0 205.27 159.84 35.26 o 17 0 0 571.41 541.14 57.40 o 18 0 0 669.61 618.74 53.80 o 1 1 0 2044.78 1929.95 18.48 o 2 1 0 60245.52 52791.57 498.50 o 3 1 0 15678.30 15152.63 135.49 o 4 1 0 302.78 363.08 9.34 o 5 1 0 224.45 245.35 10.40 o 6 1 0 1412.69 1411.41 19.99 o 7 1 0 6506.26 6617.07 68.88 o 8 1 0 3294.87 3291.93 40.10 o 9 1 0 492.12 518.87 17.36 o 10 1 0 4126.66 3978.60 50.88 o 11 1 0 5319.22 5515.76 64.79 o 12 1 0 2320.78 2428.97 39.09 o 13 1 0 550.82 558.23 24.77 o 14 1 0 52.19 48.27 25.08 o 15 1 0 34.44 85.10 24.91 o 16 1 0 94.69 91.19 25.15 o 17 1 0 14.58 -28.77 35.97 o 0 2 0 7310.37 7294.21 103.13 o 1 2 0 3989.84 3740.58 37.58 o 2 2 0 362.86 377.54 11.23 o 3 2 0 582.27 553.92 9.34 o 4 2 0 321.10 300.63 9.86 o 5 2 0 645.30 593.59 13.74 o 6 2 0 10.69 5.28 7.85 o 7 2 0 1576.71 1613.61 23.64 o 8 2 0 1959.37 1892.83 27.05 o 9 2 0 2129.35 2055.74 35.05 o 10 2 0 1066.00 1067.35 26.81 o 11 2 0 3.29 -3.56 15.54 o 12 2 0 131.12 94.31 19.76 o 13 2 0 212.13 186.34 33.23 o 14 2 0 47.58 54.85 25.96 o 15 2 0 114.35 36.36 29.06 o 16 2 0 262.55 231.25 41.05 o 1 3 0 0.52 -3.59 9.27 o 2 3 0 46.72 24.76 8.00 o 3 3 0 85.54 81.98 15.80 o 4 3 0 1124.08 1187.63 27.20 o 5 3 0 1584.93 1629.79 23.80 o 6 3 0 395.74 389.88 14.24 o 7 3 0 65.05 64.88 10.44 o 8 3 0 124.92 107.10 13.70 o 9 3 0 114.75 113.21 16.12 o 10 3 0 128.88 130.55 20.02 o 11 3 0 23.07 28.54 19.58 o 12 3 0 61.06 84.34 22.38 o 13 3 0 50.42 90.25 26.99 o 14 3 0 24.21 -34.26 34.26 o 0 4 0 922.55 890.27 64.30 o 1 4 0 57.86 23.78 34.40 o 2 4 0 328.27 286.68 39.27 o 3 4 0 234.38 238.87 19.54 o 4 4 0 131.41 123.84 16.34 o 5 4 0 12.50 24.14 20.80 o 6 4 0 296.62 335.30 23.01 o 7 4 0 195.93 201.94 30.34 o 8 4 0 32.23 18.48 27.09 o 9 4 0 88.18 121.48 24.29 o 10 4 0 86.43 135.05 33.15 o -18 1 1 16.59 47.31 39.95 o -17 1 1 184.57 122.74 35.79 o -16 1 1 213.36 233.53 27.77 o -15 1 1 28.09 6.24 24.14 o -14 1 1 382.00 336.32 24.46 o -13 1 1 0.68 8.65 20.24 o -12 1 1 0.49 19.73 14.78 o -11 1 1 194.79 197.51 17.37 o -10 1 1 39.36 44.22 14.54 o -9 1 1 83.06 68.56 11.29 o -8 1 1 2345.15 2386.96 33.05 o -7 1 1 3960.42 3904.35 44.06 o -6 1 1 2500.23 2541.45 30.83 o -5 1 1 208.46 236.25 8.28 o -4 1 1 7042.79 7108.79 66.19 o -3 1 1 17.01 12.10 4.14 o -2 1 1 2088.00 2100.42 20.30 o -1 1 1 9251.57 8880.60 72.63 o 0 1 1 55.62 59.89 3.31 o 1 1 1 26151.67 24283.77 187.37 o 2 1 1 4693.32 4563.94 43.01 o 3 1 1 2144.07 1943.21 21.18 o 4 1 1 622.27 613.73 13.13 o 5 1 1 2751.16 2831.09 30.97 o 6 1 1 3222.17 3294.51 36.05 o 7 1 1 123.75 158.67 10.77 o 8 1 1 341.88 345.35 15.79 o 9 1 1 13.82 11.54 11.69 o 10 1 1 426.99 414.72 19.18 o 11 1 1 1722.18 1769.06 41.28 o 12 1 1 469.16 515.35 22.11 o 13 1 1 36.92 19.14 26.11 o 14 1 1 86.64 62.30 26.90 o 15 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784.69 37.73 o 15 2 1 95.98 90.29 34.90 o 16 2 1 3.45 20.77 52.14 o -14 3 1 166.97 135.21 30.00 o -13 3 1 0.69 34.54 29.80 o -12 3 1 7.92 33.82 23.78 o -11 3 1 219.93 262.14 20.29 o -10 3 1 161.85 167.75 16.48 o -9 3 1 30.29 48.18 15.81 o -8 3 1 1350.10 1327.69 28.24 o -7 3 1 4293.09 4390.20 43.53 o -6 3 1 2853.73 2878.37 32.34 o -5 3 1 279.85 301.23 14.19 o -4 3 1 367.39 397.14 17.33 o -3 3 1 435.17 426.69 13.43 o -2 3 1 225.19 193.33 12.57 o -1 3 1 655.19 701.55 45.92 o 0 3 1 9.61 -3.79 11.10 o 1 3 1 4853.30 4929.28 52.89 o 2 3 1 5478.75 5500.01 59.55 o 3 3 1 3187.45 3137.32 67.45 o 4 3 1 1756.00 1698.50 30.67 o 5 3 1 1972.54 1915.56 33.15 o 6 3 1 2011.00 1971.51 26.40 o 7 3 1 3.23 7.01 9.88 o 8 3 1 0.32 -14.45 14.45 o 9 3 1 10.29 26.61 16.98 o 10 3 1 517.90 535.41 20.78 o 11 3 1 1394.97 1375.82 34.07 o 12 3 1 707.40 755.97 31.40 o 13 3 1 20.90 40.63 31.06 o 14 3 1 97.15 20.54 43.85 o -11 4 1 19.02 16.10 41.14 o -10 4 1 200.83 202.50 29.31 o -9 4 1 587.57 595.17 29.01 o -8 4 1 472.86 467.50 27.71 o -7 4 1 56.98 44.23 21.13 o -6 4 1 171.99 179.31 23.44 o -5 4 1 671.39 682.59 30.34 o -4 4 1 731.74 752.81 41.06 o -3 4 1 171.43 184.28 22.82 o -2 4 1 73.83 83.54 36.34 o -1 4 1 281.68 348.17 39.30 o 0 4 1 477.50 542.58 40.40 o 1 4 1 616.05 679.69 43.90 o 2 4 1 13.30 8.44 20.56 o 3 4 1 679.01 692.24 39.30 o 4 4 1 862.59 896.29 39.46 o 5 4 1 600.50 650.32 33.15 o 6 4 1 544.39 537.96 25.89 o 7 4 1 16.17 29.49 26.48 o 8 4 1 24.56 6.44 34.18 o 9 4 1 213.38 166.67 25.26 o 10 4 1 82.07 101.01 38.53 o -18 0 2 142.57 68.58 52.65 o -17 0 2 382.43 440.19 49.23 o -16 0 2 45.01 2.57 32.78 o -15 0 2 411.22 456.73 32.20 o -14 0 2 2194.57 2258.26 104.01 o -13 0 2 10666.09 11003.49 202.22 o -12 0 2 2488.25 2400.20 66.70 o -11 0 2 44.14 34.08 19.72 o -10 0 2 108.07 93.35 19.65 o -9 0 2 4.80 -7.38 14.35 o -8 0 2 2397.01 2343.80 46.03 o -7 0 2 55.18 44.16 11.07 o -6 0 2 15793.98 15617.83 224.03 o -5 0 2 36573.48 35504.69 573.56 o -4 0 2 29649.49 28372.54 396.65 o -3 0 2 1326.19 1453.54 25.51 o 1 0 2 581.38 532.27 10.03 o 2 0 2 4.80 11.77 3.45 o 3 0 2 20978.33 20376.21 255.96 o 4 0 2 37545.26 35925.29 543.75 o 5 0 2 27933.86 27877.64 350.98 o 6 0 2 13.70 26.35 9.41 o 7 0 2 7217.00 7798.27 106.87 o 8 0 2 1302.91 1110.23 29.12 o 9 0 2 2210.82 2196.02 42.68 o 10 0 2 228.08 233.59 19.72 o 11 0 2 85.49 70.46 19.43 o 12 0 2 2014.12 1937.52 54.02 o 13 0 2 1878.84 1798.62 104.46 o 14 0 2 1306.77 1458.48 82.58 o 15 0 2 55.39 86.21 34.23 o 16 0 2 273.09 253.71 40.72 o 17 0 2 537.95 540.09 51.25 o -18 1 2 68.54 33.17 38.87 o -17 1 2 189.16 174.25 37.34 o -16 1 2 1172.63 1182.86 44.63 o -15 1 2 3080.21 3079.22 80.58 o -14 1 2 360.83 330.23 32.77 o -13 1 2 525.97 539.53 21.95 o -12 1 2 965.23 950.94 29.02 o -11 1 2 3222.65 3128.00 44.26 o -10 1 2 892.85 923.62 22.30 o -9 1 2 278.10 285.76 13.05 o -8 1 2 3975.35 4162.55 47.38 o -7 1 2 4979.22 4697.54 50.85 o -6 1 2 11525.81 11735.98 114.07 o -5 1 2 1023.90 1066.57 16.12 o -4 1 2 8758.95 8486.37 71.24 o -3 1 2 14194.27 13748.31 112.31 o -2 1 2 20385.56 19223.17 155.41 o -1 1 2 544.57 515.05 7.24 o 0 1 2 249.26 274.59 5.62 o 1 1 2 8858.84 8923.97 84.92 o 2 1 2 13346.24 13125.01 117.74 o 3 1 2 5697.21 5582.52 53.01 o 4 1 2 754.22 913.39 14.57 o 5 1 2 7103.28 7156.98 68.59 o 6 1 2 11238.57 10964.29 109.44 o 7 1 2 11922.02 11945.85 112.19 o 8 1 2 703.58 673.13 19.17 o 9 1 2 174.82 140.12 16.81 o 10 1 2 130.73 97.64 14.11 o 11 1 2 262.91 255.90 17.29 o 12 1 2 119.79 96.06 17.33 o 13 1 2 25.13 8.47 19.10 o 14 1 2 1032.44 964.50 31.40 o 15 1 2 1451.11 1441.45 70.72 o 16 1 2 667.13 681.51 34.70 o -17 2 2 83.00 53.69 39.39 o -16 2 2 7.78 36.47 39.34 o -15 2 2 362.06 292.88 30.03 o -14 2 2 709.94 735.43 30.36 o -13 2 2 904.21 836.77 30.80 o -12 2 2 665.39 681.20 34.49 o -11 2 2 97.68 120.44 17.20 o -10 2 2 175.99 187.41 16.01 o -9 2 2 3.27 -9.89 11.13 o -8 2 2 28.79 27.39 11.58 o -7 2 2 47.04 43.05 9.17 o -6 2 2 3325.99 3292.18 33.29 o -5 2 2 3888.17 3914.63 39.01 o -4 2 2 5752.66 5764.24 56.07 o -3 2 2 2020.58 2035.42 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-14 1 3 475.83 485.18 24.28 o -13 1 3 233.96 235.32 18.65 o -12 1 3 2969.13 3163.95 45.29 o -11 1 3 2909.73 2917.49 40.93 o -10 1 3 79.05 71.47 11.88 o -9 1 3 275.67 271.70 12.94 o -8 1 3 558.60 527.78 20.38 o -7 1 3 692.95 732.90 15.95 o -6 1 3 901.81 837.03 15.08 o -5 1 3 12.21 10.18 5.23 o -4 1 3 223.03 205.30 6.47 o -3 1 3 5361.87 5206.48 43.01 o -2 1 3 9181.25 9196.97 73.15 o -1 1 3 111.49 101.51 4.22 o 0 1 3 530.49 541.19 8.54 o 1 1 3 4021.46 3817.95 33.65 o 2 1 3 1179.05 1120.06 14.36 o 3 1 3 941.60 970.82 16.38 o 4 1 3 219.32 284.36 9.54 o 5 1 3 611.98 699.77 14.54 o 6 1 3 2072.70 2057.99 27.01 o 7 1 3 944.31 870.89 18.69 o 8 1 3 137.29 111.74 12.22 o 9 1 3 40.35 30.50 14.42 o 10 1 3 680.34 667.35 25.15 o 11 1 3 312.24 362.92 22.60 o 12 1 3 133.36 139.08 17.24 o 13 1 3 5.78 17.73 18.95 o 14 1 3 4.14 7.63 24.19 o 15 1 3 122.83 121.02 24.78 o 16 1 3 83.60 100.26 33.29 o -17 2 3 86.32 28.20 42.61 o -16 2 3 0.28 -2.23 31.63 o -15 2 3 246.43 265.86 28.44 o -14 2 3 926.33 1074.87 36.87 o -13 2 3 1392.33 1362.68 47.99 o -12 2 3 427.40 408.76 19.61 o -11 2 3 68.22 50.53 14.09 o -10 2 3 5022.72 5199.20 54.59 o -9 2 3 4691.63 4677.08 64.13 o -8 2 3 54.82 58.90 10.14 o -7 2 3 136.94 153.96 10.00 o -6 2 3 10.29 5.04 7.24 o -5 2 3 3702.14 3702.42 35.47 o -4 2 3 5254.76 5185.03 46.34 o -3 2 3 104.13 94.83 6.18 o -2 2 3 1383.16 1315.69 15.19 o -1 2 3 11018.96 10899.60 87.16 o 0 2 3 6460.82 6199.75 54.09 o 1 2 3 12.80 -2.26 4.77 o 2 2 3 166.09 194.62 7.03 o 3 2 3 13.67 39.60 7.00 o 4 2 3 93.57 83.63 7.90 o 5 2 3 2230.66 2232.28 25.95 o 6 2 3 242.14 215.87 11.24 o 7 2 3 1753.67 1785.64 26.96 o 8 2 3 3768.09 3884.67 49.37 o 9 2 3 2386.34 2522.93 40.42 o 10 2 3 246.71 234.36 21.21 o 11 2 3 100.30 67.42 20.07 o 12 2 3 94.96 93.79 23.62 o 13 2 3 7.84 19.64 29.37 o 14 2 3 40.83 27.80 33.52 o 15 2 3 0.06 -27.85 44.67 o -15 3 3 117.54 159.73 37.59 o -14 3 3 7.83 55.75 26.62 o -13 3 3 304.68 410.45 27.88 o -12 3 3 2121.84 2188.23 43.49 o -11 3 3 2007.07 1998.14 35.04 o -10 3 3 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