#------------------------------------------------------------------------------ #$Date: 2016-10-22 04:20:39 +0300 (Sat, 22 Oct 2016) $ #$Revision: 187495 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/43/1544341.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_1544341 _cell_angle_alpha 90.000 _cell_angle_beta 93.219 _cell_angle_gamma 90.000 _cell_length_a 10.6382 _cell_length_b 7.6075 _cell_length_c 19.8693 _exptl_crystal_F_000 820.00 _reflns_d_resolution_high 0.7477 _cod_data_source_file sj4066Isup2.hkl _cod_data_source_block I _shelx_title ' t in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 284.37 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 8562.99 8732.72 83.04 o 4 0 0 75.79 24.06 8.54 o 6 0 0 4881.82 5233.52 77.38 o 8 0 0 3995.77 3931.05 69.43 o 10 0 0 243.98 230.76 21.93 o 12 0 0 292.87 294.18 38.03 o 14 0 0 409.05 440.88 49.68 o 1 1 0 1753.92 1891.58 36.48 o 2 1 0 51182.88 49449.67 794.04 o 3 1 0 2361.10 2333.56 32.71 o 4 1 0 369.54 375.68 16.30 o 5 1 0 202.50 177.76 8.45 o 6 1 0 5090.86 5123.75 52.36 o 7 1 0 375.90 358.82 17.06 o 8 1 0 7521.58 7487.02 89.74 o 9 1 0 11.47 -0.14 12.41 o 10 1 0 4626.62 4803.31 70.18 o 11 1 0 31.35 24.50 12.84 o 12 1 0 291.33 321.12 32.33 o 13 1 0 0.87 28.27 16.99 o 14 1 0 391.89 438.32 45.02 o 0 2 0 80867.42 77619.25 1245.79 o 1 2 0 3.01 2.75 3.75 o 2 2 0 19281.17 19646.35 158.79 o 3 2 0 4437.94 4181.01 53.58 o 5 2 0 2730.87 2672.34 39.87 o 6 2 0 1682.04 1620.85 23.52 o 7 2 0 17.64 0.64 5.86 o 8 2 0 1090.67 1084.56 28.01 o 9 2 0 895.49 892.50 27.24 o 10 2 0 35.40 32.70 12.22 o 11 2 0 489.31 489.97 32.25 o 12 2 0 155.99 160.21 18.35 o 13 2 0 187.62 222.63 23.45 o 1 3 0 2158.05 2090.29 48.90 o 2 3 0 7650.82 8099.69 71.91 o 3 3 0 16087.95 15945.84 154.44 o 4 3 0 2803.73 2859.56 32.06 o 5 3 0 1294.89 1299.02 22.06 o 6 3 0 66.69 49.68 13.97 o 7 3 0 94.93 69.86 17.08 o 8 3 0 2026.29 2026.02 75.70 o 9 3 0 244.19 251.21 23.12 o 10 3 0 1915.25 1890.59 41.55 o 11 3 0 0.09 1.54 11.55 o 12 3 0 312.47 274.85 38.03 o 13 3 0 15.80 18.96 24.84 o 0 4 0 924.55 821.99 31.82 o 1 4 0 0.51 10.35 11.64 o 2 4 0 3848.04 4164.95 43.92 o 3 4 0 781.87 772.77 17.70 o 4 4 0 1383.81 1438.56 22.19 o 5 4 0 3190.35 3142.03 45.26 o 6 4 0 772.56 789.60 23.15 o 7 4 0 602.38 597.11 21.54 o 8 4 0 380.38 392.62 19.81 o 9 4 0 846.79 827.11 27.35 o 10 4 0 10.86 17.36 11.84 o 11 4 0 614.71 617.91 36.11 o 12 4 0 79.77 82.03 21.43 o 13 4 0 244.32 247.51 34.15 o 1 5 0 5382.26 5395.81 84.04 o 2 5 0 2.72 -5.12 6.61 o 3 5 0 671.37 681.08 21.74 o 4 5 0 7.34 14.73 6.57 o 5 5 0 1036.89 1072.55 27.04 o 6 5 0 752.89 765.47 24.09 o 7 5 0 785.82 866.20 29.46 o 8 5 0 289.52 288.76 22.32 o 9 5 0 213.71 192.10 23.05 o 10 5 0 24.33 47.70 24.45 o 11 5 0 4.54 34.38 18.56 o 12 5 0 2.33 -11.50 17.23 o 0 6 0 1164.11 1142.56 46.57 o 1 6 0 180.05 198.12 10.51 o 2 6 0 276.69 269.89 21.51 o 3 6 0 4.53 10.61 7.48 o 4 6 0 1190.36 1223.59 34.83 o 5 6 0 108.83 101.54 12.55 o 6 6 0 0.78 -3.77 8.62 o 7 6 0 1183.39 1134.51 41.41 o 8 6 0 11.93 17.81 26.00 o 9 6 0 80.66 63.92 19.12 o 10 6 0 8.09 4.27 17.33 o 11 6 0 54.06 25.23 20.31 o 1 7 0 78.40 63.67 10.53 o 2 7 0 121.54 108.76 10.99 o 3 7 0 175.71 186.85 15.71 o 4 7 0 618.67 642.77 24.04 o 5 7 0 929.55 991.44 37.87 o 6 7 0 380.31 337.71 43.47 o 7 7 0 46.73 49.59 17.78 o 8 7 0 277.33 283.67 27.71 o 9 7 0 7.25 0.00 27.17 o 10 7 0 180.59 187.42 27.52 o 0 8 0 225.84 256.76 18.03 o 1 8 0 6.93 -7.80 7.80 o 2 8 0 2013.02 2039.95 42.20 o 3 8 0 6.42 -17.65 22.12 o 4 8 0 671.51 727.50 35.08 o 5 8 0 20.97 15.93 15.58 o 6 8 0 199.87 168.72 23.87 o 7 8 0 1.87 -2.80 16.91 o 8 8 0 9.33 5.73 18.23 o 1 9 0 314.99 343.00 29.07 o 2 9 0 0.59 -1.94 13.45 o 3 9 0 1.23 -4.76 14.70 o 4 9 0 671.99 645.17 34.85 o 5 9 0 4.10 8.77 16.93 o 6 9 0 118.37 144.99 23.87 o 1 10 0 128.74 110.22 33.38 o 2 10 0 844.61 886.41 62.10 o -13 0 1 320.50 386.54 45.02 o -11 0 1 439.10 397.41 38.81 o -9 0 1 320.21 340.83 23.83 o -7 0 1 4664.16 4586.25 166.88 o -5 0 1 6127.83 6512.00 88.64 o -3 0 1 4514.27 4361.43 83.05 o 1 0 1 26112.17 25617.46 409.05 o 3 0 1 2283.63 2281.14 37.85 o 5 0 1 2820.68 2823.91 38.21 o 7 0 1 1385.33 1301.80 63.26 o 9 0 1 644.70 659.47 56.27 o 11 0 1 0.78 -3.24 13.92 o 13 0 1 274.61 305.82 39.59 o -14 1 1 18.26 13.01 18.56 o -13 1 1 1360.79 1369.32 49.61 o -12 1 1 44.37 67.01 14.40 o -11 1 1 1258.27 1280.51 41.48 o -10 1 1 8.51 11.27 11.27 o -9 1 1 269.52 256.69 20.99 o -8 1 1 1100.22 1119.17 31.86 o -7 1 1 2529.67 2384.81 39.72 o -6 1 1 464.27 467.35 28.93 o -5 1 1 2887.06 3002.00 40.78 o -2 1 1 91.93 58.99 8.54 o -1 1 1 98.51 102.69 14.51 o 0 1 1 4234.96 4210.29 90.04 o 1 1 1 1130.63 1184.57 16.99 o 2 1 1 3276.69 3450.71 36.36 o 3 1 1 3505.03 3582.90 65.20 o 4 1 1 970.94 1129.24 22.10 o 5 1 1 5455.29 5485.75 53.15 o 6 1 1 12.52 11.98 5.67 o 7 1 1 2466.06 2361.14 32.08 o 8 1 1 7.34 12.82 7.44 o 9 1 1 561.75 560.86 22.61 o 10 1 1 1.24 6.51 14.89 o 11 1 1 1376.32 1393.99 36.54 o 12 1 1 123.71 149.90 28.93 o 13 1 1 626.39 686.59 44.19 o 14 1 1 47.78 55.89 31.05 o -13 2 1 68.28 71.91 16.16 o -12 2 1 391.96 372.71 24.25 o -11 2 1 253.38 243.65 30.54 o -10 2 1 1477.92 1437.72 42.13 o -9 2 1 317.64 339.27 19.37 o -8 2 1 1222.41 1169.99 29.63 o -7 2 1 58.57 82.28 17.08 o -6 2 1 84.88 85.88 7.99 o -5 2 1 3863.61 3765.32 62.48 o -4 2 1 238.20 231.87 16.33 o -3 2 1 24047.00 23955.14 225.41 o -2 2 1 11495.18 11672.37 97.03 o -1 2 1 830.17 990.10 28.46 o 0 2 1 5392.49 5502.43 96.25 o 1 2 1 216.44 331.17 10.55 o 2 2 1 30010.67 30387.64 339.46 o 3 2 1 14483.81 14846.77 170.40 o 4 2 1 4864.70 5200.64 72.19 o 5 2 1 4362.20 4212.86 43.42 o 6 2 1 882.49 834.39 16.74 o 7 2 1 115.13 115.83 16.41 o 8 2 1 5.88 -5.29 8.98 o 9 2 1 416.38 410.90 23.53 o 10 2 1 1003.21 980.64 35.02 o 11 2 1 13.67 5.61 11.84 o 12 2 1 8.14 -6.11 12.28 o 13 2 1 121.66 90.35 23.05 o -13 3 1 131.60 104.96 23.87 o -12 3 1 133.85 156.22 18.68 o -11 3 1 817.77 787.62 29.43 o -10 3 1 77.17 74.54 28.72 o -9 3 1 57.56 54.50 11.83 o -8 3 1 3501.80 3577.42 54.98 o -7 3 1 87.92 71.41 16.30 o -6 3 1 1648.81 1647.08 50.45 o -5 3 1 3425.38 3401.82 44.10 o -4 3 1 13301.44 13900.90 118.58 o -3 3 1 1155.48 1089.10 16.79 o -2 3 1 2925.73 2835.24 35.44 o -1 3 1 56.51 57.68 7.99 o 0 3 1 2393.92 2311.50 52.00 o 1 3 1 809.92 770.24 18.09 o 2 3 1 11350.79 11467.55 98.31 o 3 3 1 2055.71 1947.78 24.27 o 4 3 1 148.99 129.66 10.04 o 5 3 1 1140.44 1135.21 43.08 o 6 3 1 588.08 582.65 18.64 o 7 3 1 70.00 57.00 11.97 o 8 3 1 135.75 150.32 13.83 o 9 3 1 482.91 436.71 21.47 o 10 3 1 123.24 113.47 16.80 o 11 3 1 1120.44 1070.12 32.86 o 12 3 1 194.73 206.44 26.33 o 13 3 1 66.14 87.63 23.76 o -13 4 1 1.35 8.61 20.31 o -12 4 1 442.90 346.40 30.92 o -11 4 1 0.70 12.39 16.78 o -10 4 1 1417.94 1381.53 36.76 o -9 4 1 133.40 133.43 15.20 o -8 4 1 2373.65 2300.36 42.83 o -7 4 1 594.68 633.19 22.78 o -6 4 1 71.52 87.63 11.00 o -5 4 1 75.50 75.49 9.92 o -4 4 1 154.00 157.05 8.44 o -3 4 1 1863.65 1786.53 31.15 o -2 4 1 2356.30 2505.52 30.35 o -1 4 1 176.48 145.71 9.39 o 0 4 1 343.72 270.63 18.63 o 1 4 1 242.25 221.91 12.97 o 2 4 1 4852.92 4845.43 116.73 o 3 4 1 1609.52 1638.29 23.71 o 4 4 1 5292.20 5388.55 54.81 o 5 4 1 99.90 103.93 8.32 o 6 4 1 1976.14 1899.14 35.02 o 7 4 1 935.08 906.50 24.90 o 8 4 1 90.72 83.83 16.28 o 9 4 1 321.65 319.29 30.31 o 10 4 1 731.93 712.23 35.40 o 11 4 1 66.69 62.47 29.88 o 12 4 1 102.37 68.80 37.26 o -12 5 1 18.91 -7.76 18.66 o -11 5 1 11.24 -2.02 16.59 o -10 5 1 175.76 180.16 37.26 o -9 5 1 301.66 280.54 23.89 o -8 5 1 1981.52 1942.86 66.95 o -7 5 1 25.35 28.73 10.35 o -6 5 1 6614.66 6514.65 98.96 o -5 5 1 1189.31 1242.21 43.84 o -4 5 1 652.64 619.48 20.61 o -3 5 1 43.57 29.31 6.89 o -2 5 1 1256.70 1251.30 22.31 o -1 5 1 22.71 38.29 7.73 o 0 5 1 9346.24 9755.39 128.68 o 1 5 1 1321.56 1336.77 26.39 o 2 5 1 3603.35 3821.67 43.89 o 3 5 1 180.59 172.81 11.32 o 4 5 1 145.00 146.03 9.78 o 5 5 1 147.38 134.80 12.62 o 6 5 1 207.80 251.88 15.87 o 7 5 1 155.52 165.91 14.73 o 8 5 1 106.32 139.06 18.93 o 9 5 1 116.14 106.95 19.19 o 10 5 1 1.97 1.32 15.64 o 11 5 1 1.70 -14.81 15.85 o 12 5 1 35.33 -6.33 19.02 o -11 6 1 1.77 -17.53 17.53 o -10 6 1 75.52 63.65 20.31 o -9 6 1 56.21 44.75 24.45 o -8 6 1 1385.41 1416.40 150.19 o -7 6 1 1236.78 1156.87 32.40 o -6 6 1 407.08 444.46 25.68 o -5 6 1 385.08 390.70 19.58 o -4 6 1 2023.01 2105.00 39.63 o -3 6 1 95.60 80.27 9.07 o -2 6 1 83.96 80.20 9.37 o -1 6 1 810.49 800.42 23.14 o 0 6 1 566.34 610.01 21.15 o 1 6 1 826.70 835.34 23.24 o 2 6 1 454.24 455.99 15.94 o 3 6 1 7.35 17.14 9.95 o 4 6 1 1753.44 1741.41 34.98 o 5 6 1 18.92 20.82 9.85 o 6 6 1 297.23 291.05 24.70 o 7 6 1 67.36 41.41 32.21 o 8 6 1 523.28 598.90 55.11 o 9 6 1 39.15 37.89 39.59 o 10 6 1 7.09 14.65 17.16 o 11 6 1 0.90 22.56 19.48 o -10 7 1 93.80 79.30 34.54 o -9 7 1 335.66 370.99 34.93 o -8 7 1 0.96 -9.77 16.13 o -7 7 1 66.24 87.05 19.00 o -6 7 1 2802.65 2504.84 110.61 o -5 7 1 31.78 27.50 11.44 o -4 7 1 318.73 323.98 20.78 o -3 7 1 15.86 12.92 10.13 o -2 7 1 121.93 115.41 13.67 o -1 7 1 35.26 35.00 9.48 o 0 7 1 370.12 409.86 15.12 o 1 7 1 309.83 300.04 13.60 o 2 7 1 348.23 376.25 17.75 o 3 7 1 1093.74 1117.18 29.95 o 4 7 1 220.44 210.91 21.73 o 5 7 1 332.44 346.21 26.89 o 6 7 1 57.62 15.52 16.30 o 7 7 1 208.42 174.25 25.61 o 8 7 1 1.30 13.10 18.24 o 9 7 1 69.60 88.12 22.10 o 10 7 1 10.22 -11.19 18.56 o -8 8 1 52.81 53.95 21.08 o -7 8 1 299.54 316.61 29.62 o -6 8 1 1.77 29.89 17.13 o -5 8 1 682.71 644.46 45.41 o -4 8 1 545.93 574.44 32.33 o -3 8 1 756.42 718.87 56.66 o -2 8 1 46.20 46.01 11.13 o -1 8 1 302.77 322.75 15.38 o 0 8 1 8.92 13.60 7.54 o 1 8 1 679.72 742.37 22.75 o 2 8 1 6.32 11.47 14.54 o 3 8 1 602.53 636.53 32.65 o 4 8 1 500.24 477.27 62.48 o 5 8 1 98.36 98.63 19.48 o 6 8 1 20.58 5.86 15.29 o 7 8 1 6.30 -0.42 16.41 o 8 8 1 0.49 1.68 18.38 o -6 9 1 41.00 10.77 19.40 o -5 9 1 51.95 43.08 28.33 o -4 9 1 33.50 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12.68 o -5 1 2 2687.08 2610.34 63.65 o -2 1 2 3627.75 3616.12 39.73 o -1 1 2 3.77 14.59 4.09 o 0 1 2 1103.01 1009.44 15.03 o 1 1 2 2575.82 2657.83 26.30 o 2 1 2 1475.90 1582.98 36.12 o 3 1 2 205.63 233.21 8.03 o 4 1 2 339.56 374.85 8.44 o 5 1 2 110.71 158.93 6.79 o 6 1 2 3578.13 3480.17 32.31 o 7 1 2 511.78 485.89 13.85 o 8 1 2 1832.95 1885.89 30.14 o 9 1 2 29.90 35.32 8.65 o 10 1 2 21.14 14.24 10.88 o 11 1 2 76.42 63.22 14.13 o 12 1 2 817.59 848.05 31.06 o 13 1 2 1.56 14.82 14.13 o 14 1 2 141.43 121.09 34.15 o -13 2 2 9.94 -5.10 14.56 o -12 2 2 372.39 348.18 23.37 o -11 2 2 1373.66 1437.04 51.12 o -10 2 2 301.39 298.01 19.97 o -9 2 2 51.41 64.60 13.76 o -8 2 2 63.13 90.55 12.51 o -7 2 2 65.82 93.14 17.08 o -6 2 2 623.82 599.22 30.27 o -5 2 2 10.84 0.78 7.14 o -4 2 2 2377.50 2381.14 34.03 o -3 2 2 325.48 374.41 27.17 o -2 2 2 4637.60 4750.62 51.98 o -1 2 2 97.13 70.27 11.81 o 0 2 2 193.71 312.51 9.57 o 1 2 2 277.13 256.16 10.09 o 2 2 2 933.55 910.32 20.18 o 3 2 2 10121.30 9944.99 117.18 o 4 2 2 6130.82 6322.83 58.63 o 5 2 2 2023.31 2004.61 30.27 o 6 2 2 662.96 702.73 16.22 o 7 2 2 157.68 144.38 10.76 o 8 2 2 192.94 188.52 11.59 o 9 2 2 400.95 421.12 20.87 o 10 2 2 357.13 339.05 20.41 o 11 2 2 161.67 179.34 17.28 o 12 2 2 170.92 160.50 23.60 o 13 2 2 231.28 222.39 27.62 o -13 3 2 0.42 9.02 14.67 o -12 3 2 0.82 -11.84 11.84 o -11 3 2 64.15 48.95 13.70 o -10 3 2 251.27 241.27 18.73 o -9 3 2 1338.14 1223.43 59.42 o -8 3 2 1.84 4.66 9.25 o -7 3 2 478.98 563.91 47.35 o -6 3 2 484.73 494.31 22.54 o -5 3 2 4123.88 4012.19 68.44 o -4 3 2 41.44 38.23 7.51 o -3 3 2 7870.58 7952.42 71.29 o -2 3 2 9.11 19.34 5.45 o -1 3 2 1445.12 1279.49 25.52 o 0 3 2 1.53 4.83 6.15 o 1 3 2 393.94 380.90 13.80 o 2 3 2 715.98 678.59 16.69 o 3 3 2 8709.88 8640.96 88.25 o 4 3 2 67.78 52.00 10.09 o 5 3 2 484.88 504.91 17.01 o 6 3 2 200.18 237.60 21.35 o 7 3 2 17.49 28.98 9.11 o 8 3 2 57.68 51.08 11.38 o 9 3 2 78.96 78.00 23.87 o 10 3 2 318.10 315.55 19.97 o 11 3 2 18.33 11.76 16.22 o 12 3 2 74.72 66.12 21.08 o 13 3 2 41.85 45.85 57.44 o -13 4 2 50.29 62.31 36.48 o -12 4 2 0.50 -10.79 15.66 o -11 4 2 837.93 835.04 31.50 o -10 4 2 42.08 35.30 12.33 o -9 4 2 608.31 606.18 29.27 o -8 4 2 157.08 177.58 15.53 o -7 4 2 53.80 77.61 11.42 o -6 4 2 590.65 583.81 20.85 o -5 4 2 66.63 62.28 9.71 o -4 4 2 1518.38 1537.08 27.78 o -3 4 2 150.35 138.71 7.80 o -2 4 2 183.51 218.73 16.80 o -1 4 2 1341.52 1334.61 49.13 o 0 4 2 1192.64 1053.85 57.13 o 1 4 2 215.44 188.28 13.44 o 2 4 2 19.75 30.55 6.98 o 3 4 2 1626.79 1674.49 28.88 o 4 4 2 1107.79 1154.80 20.09 o 5 4 2 4316.05 4307.50 61.95 o 6 4 2 116.88 121.22 11.42 o 7 4 2 1768.49 1785.77 35.06 o 8 4 2 769.93 744.34 27.62 o 9 4 2 273.26 284.22 25.48 o 10 4 2 124.78 122.70 20.83 o 11 4 2 541.20 506.47 36.87 o 12 4 2 106.45 126.44 32.99 o -12 5 2 62.80 45.93 21.38 o -11 5 2 1.24 -11.73 16.97 o -10 5 2 7.57 -4.64 15.14 o -9 5 2 665.27 675.58 32.50 o -8 5 2 476.07 481.92 23.05 o -7 5 2 2628.32 2692.32 47.65 o -6 5 2 1690.70 1683.65 35.67 o -5 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