#------------------------------------------------------------------------------ #$Date: 2016-08-27 04:14:10 +0300 (Sat, 27 Aug 2016) $ #$Revision: 186038 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/05/2020582.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_2020582 _cell_angle_alpha 90.000 _cell_angle_beta 100.105 _cell_angle_gamma 90.000 _cell_length_a 11.6762 _cell_length_b 18.3463 _cell_length_c 16.0700 _exptl_crystal_F_000 1536.00 _reflns_d_resolution_high 0.7674 _cod_data_source_file lf3039Isup2.hkl _cod_data_source_block I _shelx_title ' t in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 393.91 _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 37515.13 37212.45 463.01 o 4 0 0 564.03 405.32 31.06 o 6 0 0 812.27 980.75 51.77 o 8 0 0 4107.73 4328.34 110.95 o 10 0 0 547.90 514.79 59.17 o 12 0 0 337.12 344.67 60.65 o 14 0 0 0.27 41.42 53.25 o 1 1 0 68381.12 68246.59 928.24 o 2 1 0 11463.21 11398.86 194.52 o 3 1 0 3446.36 3532.11 80.62 o 4 1 0 136.59 142.06 19.23 o 5 1 0 15.66 35.96 15.14 o 6 1 0 1448.71 1642.69 42.35 o 7 1 0 553.52 476.88 66.57 o 8 1 0 2.96 40.63 23.52 o 9 1 0 886.61 959.60 48.43 o 10 1 0 115.50 126.06 33.42 o 11 1 0 312.95 296.55 39.21 o 12 1 0 0.06 -21.79 25.37 o 13 1 0 17.42 -13.14 32.45 o 14 1 0 19.28 87.57 36.57 o 0 2 0 155168.33 147926.73 1857.96 o 1 2 0 1312.95 1127.20 29.59 o 2 2 0 3269.39 2979.83 40.26 o 3 2 0 3906.13 3939.56 53.22 o 4 2 0 7050.81 6811.40 107.25 o 5 2 0 2102.55 2349.39 54.73 o 6 2 0 29.08 68.93 19.16 o 7 2 0 37.81 55.47 20.92 o 8 2 0 2960.88 2862.36 65.80 o 9 2 0 27.90 61.47 27.72 o 10 2 0 123.68 138.12 33.28 o 11 2 0 4.39 -19.15 29.69 o 12 2 0 18.49 3.47 24.87 o 13 2 0 14.18 45.07 24.25 o 14 2 0 0.05 -19.34 68.79 o 1 3 0 1533.40 1771.73 30.12 o 2 3 0 40.31 33.87 25.15 o 3 3 0 3466.31 3217.67 48.08 o 4 3 0 0.09 -4.11 13.86 o 5 3 0 1095.39 989.37 33.42 o 6 3 0 2388.59 2545.20 56.21 o 7 3 0 2883.61 2962.08 60.64 o 8 3 0 0.54 -15.02 22.69 o 9 3 0 116.96 163.12 32.22 o 10 3 0 118.51 163.97 36.98 o 11 3 0 95.59 138.31 33.76 o 12 3 0 1.64 -33.74 33.74 o 13 3 0 30.95 56.53 24.83 o 14 3 0 0.50 -29.43 39.20 o 0 4 0 20262.04 20771.54 497.03 o 1 4 0 2706.12 2717.41 39.40 o 2 4 0 41.51 23.43 11.03 o 3 4 0 6.15 17.99 12.84 o 4 4 0 21388.75 20967.89 206.57 o 5 4 0 2843.43 3202.00 57.69 o 6 4 0 449.68 590.29 31.79 o 7 4 0 506.23 528.75 32.84 o 8 4 0 1125.38 1186.70 47.17 o 9 4 0 424.47 422.23 37.91 o 10 4 0 96.43 45.78 47.34 o 11 4 0 6.16 8.18 24.03 o 12 4 0 49.53 49.91 27.91 o 13 4 0 34.35 27.19 23.99 o 14 4 0 0.14 -20.25 31.89 o 1 5 0 10287.46 10412.36 90.19 o 2 5 0 21.96 12.02 8.81 o 3 5 0 15353.18 15694.43 129.15 o 4 5 0 2829.12 3083.58 43.06 o 5 5 0 6763.89 6656.83 89.88 o 6 5 0 2106.08 2117.93 98.37 o 7 5 0 1253.08 1281.49 76.18 o 8 5 0 233.84 241.06 30.91 o 9 5 0 59.71 90.14 31.06 o 10 5 0 212.80 266.98 36.44 o 11 5 0 12.63 -22.24 24.03 o 12 5 0 18.37 31.24 27.20 o 13 5 0 16.01 -31.81 31.81 o 14 5 0 2.33 11.09 32.43 o 0 6 0 5221.70 5302.74 167.90 o 1 6 0 4428.83 4707.95 76.84 o 2 6 0 344.03 386.25 14.57 o 3 6 0 690.59 793.23 20.79 o 4 6 0 33727.90 34685.91 266.38 o 5 6 0 3966.76 4476.25 102.85 o 6 6 0 130.74 144.73 23.30 o 7 6 0 129.51 97.10 25.45 o 8 6 0 676.35 731.08 42.73 o 9 6 0 145.64 155.04 26.70 o 10 6 0 93.19 58.15 20.38 o 11 6 0 89.91 80.74 26.50 o 12 6 0 29.60 0.30 44.91 o 13 6 0 15.88 -7.56 22.51 o 14 6 0 18.39 9.59 34.47 o 1 7 0 13740.06 13948.28 183.68 o 2 7 0 2.57 -2.93 9.53 o 3 7 0 9934.79 10232.70 81.46 o 4 7 0 633.46 696.95 22.57 o 5 7 0 8986.07 9227.74 80.79 o 6 7 0 80.57 74.66 14.42 o 7 7 0 474.93 491.77 23.99 o 8 7 0 17.22 21.58 17.36 o 9 7 0 34.15 12.85 17.74 o 10 7 0 2.52 -19.32 22.54 o 11 7 0 18.83 24.57 29.85 o 12 7 0 26.56 -1.46 44.28 o 13 7 0 14.11 12.37 23.06 o 14 7 0 16.03 49.88 36.86 o 0 8 0 11162.39 10245.88 145.71 o 1 8 0 527.45 547.80 17.27 o 2 8 0 456.64 502.49 17.70 o 3 8 0 1082.57 1327.28 27.61 o 4 8 0 20433.40 20515.09 147.67 o 5 8 0 1194.25 1180.11 29.48 o 6 8 0 0.10 19.63 14.91 o 7 8 0 328.87 344.46 21.99 o 8 8 0 447.93 466.83 26.34 o 9 8 0 18.78 -6.39 18.06 o 10 8 0 104.00 85.23 25.65 o 11 8 0 291.97 292.49 33.04 o 12 8 0 5.32 15.32 31.95 o 13 8 0 18.16 -10.83 29.76 o 14 8 0 10.69 -47.34 48.82 o 1 9 0 15728.32 15966.04 116.80 o 2 9 0 583.81 835.16 36.72 o 3 9 0 988.70 846.12 24.44 o 4 9 0 10.56 8.18 12.81 o 5 9 0 3787.71 3618.64 47.65 o 6 9 0 218.31 232.63 19.78 o 7 9 0 584.43 545.96 26.46 o 8 9 0 408.70 393.70 25.84 o 9 9 0 301.08 278.71 29.10 o 10 9 0 120.02 101.43 36.46 o 11 9 0 12.82 21.75 32.53 o 12 9 0 16.97 0.61 47.21 o 13 9 0 4.46 -37.49 37.49 o 0 10 0 6546.11 6014.06 89.96 o 1 10 0 54.45 56.58 12.19 o 2 10 0 50.10 38.31 12.25 o 3 10 0 6.15 1.37 12.49 o 4 10 0 7418.09 6881.42 68.52 o 5 10 0 2726.38 2718.52 43.74 o 6 10 0 385.99 373.71 22.91 o 7 10 0 1279.39 1296.70 39.07 o 8 10 0 1198.35 1231.16 39.20 o 9 10 0 4.07 21.98 25.05 o 10 10 0 0.76 -22.77 24.72 o 11 10 0 198.27 280.15 79.98 o 12 10 0 41.02 8.82 30.46 o 13 10 0 2.65 4.42 43.01 o 1 11 0 4386.40 4350.03 112.39 o 2 11 0 891.19 839.04 26.29 o 3 11 0 1383.84 1303.88 31.81 o 4 11 0 116.86 101.93 16.99 o 5 11 0 3518.97 3461.22 50.09 o 6 11 0 940.76 923.32 32.84 o 7 11 0 1520.71 1630.19 40.70 o 8 11 0 3.43 -14.35 21.65 o 9 11 0 220.80 243.20 30.14 o 10 11 0 33.73 63.60 29.98 o 11 11 0 1.21 -39.26 39.26 o 12 11 0 34.64 76.14 32.94 o 13 11 0 66.84 -16.01 43.68 o 0 12 0 7667.90 7194.62 145.71 o 1 12 0 556.94 568.65 33.62 o 2 12 0 62.26 46.08 19.49 o 3 12 0 986.48 1011.96 49.54 o 4 12 0 4009.65 3886.38 53.15 o 5 12 0 395.69 382.04 24.03 o 6 12 0 109.70 109.27 20.63 o 7 12 0 79.04 68.00 19.81 o 8 12 0 404.15 385.48 31.87 o 9 12 0 18.88 -8.91 24.58 o 10 12 0 0.25 -25.78 25.78 o 11 12 0 1.20 -20.03 27.72 o 12 12 0 185.47 220.87 50.30 o 1 13 0 2349.49 2281.65 50.65 o 2 13 0 1453.28 1372.12 50.71 o 3 13 0 2516.39 2400.13 87.69 o 4 13 0 184.75 179.72 25.57 o 5 13 0 2288.51 2193.29 73.46 o 6 13 0 320.92 323.28 25.03 o 7 13 0 1.91 1.23 18.41 o 8 13 0 55.02 55.57 25.94 o 9 13 0 139.66 146.69 29.47 o 10 13 0 2.44 28.41 33.89 o 11 13 0 19.71 18.77 29.65 o 12 13 0 105.82 109.22 45.83 o 0 14 0 8291.44 7866.82 122.38 o 1 14 0 38.15 31.81 22.11 o 2 14 0 624.62 561.17 32.43 o 3 14 0 451.64 489.15 66.83 o 4 14 0 5131.15 4987.39 78.25 o 5 14 0 1558.30 1525.33 49.48 o 6 14 0 50.40 65.56 24.45 o 7 14 0 93.81 70.68 49.56 o 8 14 0 533.94 625.41 49.40 o 9 14 0 12.01 -5.18 27.35 o 10 14 0 84.88 55.08 29.73 o 11 14 0 3.20 13.17 34.20 o 12 14 0 0.80 19.53 41.32 o 1 15 0 2059.11 1980.41 54.42 o 2 15 0 174.11 114.80 26.52 o 3 15 0 4026.25 3896.88 71.45 o 4 15 0 8.77 28.95 23.79 o 5 15 0 323.35 298.07 33.30 o 6 15 0 323.91 321.14 63.14 o 7 15 0 422.08 374.43 43.32 o 8 15 0 106.36 158.79 49.56 o 9 15 0 272.71 266.10 43.01 o 10 15 0 17.76 1.95 38.38 o 11 15 0 2.03 32.88 42.16 o 0 16 0 1037.98 1023.65 72.48 o 1 16 0 8.50 26.48 23.03 o 2 16 0 153.94 143.88 48.21 o 3 16 0 809.38 787.93 39.57 o 4 16 0 2997.73 2970.33 72.88 o 5 16 0 1243.98 1198.44 48.26 o 6 16 0 37.19 16.20 32.64 o 7 16 0 0.18 62.64 43.64 o 8 16 0 114.96 120.01 36.86 o 9 16 0 0.38 33.20 33.03 o 10 16 0 44.52 44.21 40.83 o 11 16 0 13.09 71.61 53.99 o 1 17 0 251.07 236.83 28.46 o 2 17 0 215.31 290.74 29.87 o 3 17 0 2133.70 2089.13 66.50 o 4 17 0 11.03 26.96 24.92 o 5 17 0 727.55 716.92 40.40 o 6 17 0 153.77 226.40 40.02 o 7 17 0 79.94 97.44 35.98 o 8 17 0 45.83 99.60 38.08 o 9 17 0 63.47 72.35 39.38 o 10 17 0 3.99 -17.18 45.86 o 0 18 0 1039.32 1091.70 75.44 o 1 18 0 974.90 962.79 65.09 o 2 18 0 99.15 115.58 28.08 o 3 18 0 1136.69 1101.84 46.83 o 4 18 0 890.77 771.43 42.90 o 5 18 0 383.65 396.76 44.22 o 6 18 0 22.47 34.83 32.22 o 7 18 0 0.22 11.18 34.33 o 8 18 0 92.17 154.04 40.18 o 9 18 0 70.06 87.94 61.39 o 1 19 0 826.62 866.81 112.42 o 2 19 0 147.48 184.81 33.84 o 3 19 0 606.57 520.11 39.61 o 4 19 0 177.31 186.14 31.83 o 5 19 0 359.91 327.50 43.17 o 6 19 0 100.43 204.14 40.02 o 7 19 0 78.59 116.88 36.86 o 8 19 0 8.09 87.95 41.23 o 9 19 0 46.02 45.86 56.21 o 0 20 0 912.60 1020.69 84.32 o 1 20 0 562.33 526.99 46.93 o 2 20 0 0.08 18.24 31.17 o 3 20 0 281.69 338.66 45.65 o 4 20 0 466.59 600.82 51.77 o 5 20 0 16.71 69.31 36.57 o 6 20 0 1.81 -14.57 41.42 o 7 20 0 8.69 40.93 37.66 o 8 20 0 42.52 164.20 57.69 o 1 21 0 268.90 276.67 41.31 o 2 21 0 510.11 592.38 50.72 o 3 21 0 231.87 217.79 33.48 o 4 21 0 1.03 -3.70 53.99 o 5 21 0 223.13 262.05 43.78 o 6 21 0 8.44 61.39 36.61 o 0 22 0 617.17 766.26 81.36 o 1 22 0 275.31 251.64 41.31 o 2 22 0 20.74 61.15 40.68 o 3 22 0 50.97 87.62 56.95 o 4 22 0 250.60 261.82 43.89 o 5 22 0 6.70 144.97 59.17 o 1 23 0 148.48 160.22 40.18 o -15 0 1 913.51 813.60 84.32 o -13 0 1 1.91 78.40 48.82 o -11 0 1 1709.56 1803.85 62.52 o -9 0 1 38.93 31.06 38.46 o -7 0 1 840.97 831.35 51.77 o -5 0 1 687.72 754.43 38.46 o -3 0 1 14.37 -7.40 16.27 o 1 0 1 48570.10 50231.48 644.96 o 3 0 1 1059.13 1139.04 44.38 o 5 0 1 2774.35 2550.26 68.05 o 7 0 1 733.28 773.66 51.77 o 9 0 1 7868.55 7885.97 170.12 o 11 0 1 69.24 88.76 47.34 o 13 0 1 44.22 -17.75 54.73 o -15 1 1 13.94 65.05 36.57 o -14 1 1 697.89 745.37 108.73 o -13 1 1 20.23 -0.19 43.63 o -12 1 1 122.72 86.73 24.77 o -11 1 1 60.74 45.35 22.21 o -10 1 1 780.89 741.50 37.25 o -9 1 1 4.19 -15.82 25.48 o -8 1 1 210.67 185.53 27.14 o -7 1 1 149.60 133.82 21.42 o -6 1 1 203.69 240.42 21.42 o -5 1 1 13.70 32.32 13.48 o -4 1 1 1361.51 1286.42 37.44 o -3 1 1 59.53 78.67 12.42 o -2 1 1 6678.02 6686.22 54.91 o -1 1 1 692.97 645.10 10.95 o 0 1 1 22653.21 23382.78 303.25 o 1 1 1 5.95 2.29 5.68 o 2 1 1 1389.58 1449.68 36.98 o 3 1 1 196.39 211.45 16.64 o 4 1 1 29.00 31.61 16.61 o 5 1 1 638.58 658.06 30.28 o 6 1 1 98.35 59.17 18.83 o 7 1 1 78.29 83.70 21.42 o 8 1 1 5665.59 5678.76 93.61 o 9 1 1 0.00 18.92 27.70 o 10 1 1 2195.01 2411.72 154.58 o 11 1 1 179.79 153.94 36.57 o 12 1 1 118.73 151.92 39.71 o 13 1 1 26.83 -37.03 37.03 o 14 1 1 2.42 -25.22 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886.33 959.65 41.37 o -9 3 1 504.68 549.09 32.02 o -8 3 1 622.51 612.65 30.03 o -7 3 1 240.80 269.64 27.37 o -6 3 1 14.42 33.37 25.89 o -5 3 1 844.84 1028.89 33.03 o -4 3 1 1360.57 1321.77 27.36 o -3 3 1 570.33 548.57 19.80 o -2 3 1 45468.23 46380.70 287.27 o -1 3 1 2941.22 2949.82 38.66 o 0 3 1 46.77 21.67 8.84 o 1 3 1 495.51 557.50 53.99 o 2 3 1 11507.46 11048.44 114.00 o 3 3 1 158.99 163.07 17.05 o 4 3 1 12400.35 12182.50 131.78 o 5 3 1 97.13 129.49 19.90 o 6 3 1 11525.46 11931.03 139.61 o 7 3 1 562.46 669.63 68.05 o 8 3 1 4093.01 3924.28 105.03 o 9 3 1 25.09 -29.85 29.85 o 10 3 1 1905.07 1937.23 64.87 o 11 3 1 661.04 609.59 120.56 o 12 3 1 1.11 -33.41 33.41 o 13 3 1 34.70 -3.36 35.12 o 14 3 1 47.66 2.89 38.37 o -14 4 1 40.88 80.85 36.57 o -13 4 1 82.34 84.53 29.69 o -12 4 1 104.07 43.93 22.87 o -11 4 1 412.86 445.94 33.43 o -10 4 1 203.18 239.13 28.60 o -9 4 1 132.00 154.83 24.65 o -8 4 1 648.60 642.30 31.22 o -7 4 1 5.94 2.60 16.51 o -6 4 1 316.18 325.39 22.65 o -5 4 1 1733.35 1792.78 43.91 o -4 4 1 207.45 216.55 20.01 o -3 4 1 2913.72 3005.86 33.14 o -2 4 1 12164.54 12314.88 86.85 o -1 4 1 10535.63 10635.00 89.09 o 0 4 1 1.27 -0.15 10.73 o 1 4 1 31525.38 31520.89 235.15 o 2 4 1 4410.75 4329.34 45.61 o 3 4 1 852.25 862.97 26.37 o 4 4 1 183.98 217.91 20.61 o 5 4 1 15145.60 14740.27 161.07 o 6 4 1 1789.35 2009.85 49.48 o 7 4 1 825.72 867.75 88.76 o 8 4 1 38.94 15.86 25.59 o 9 4 1 3719.65 3642.75 104.29 o 10 4 1 0.21 -27.32 27.32 o 11 4 1 23.44 10.21 30.55 o 12 4 1 2.46 -23.07 33.03 o 13 4 1 218.12 179.95 33.64 o 14 4 1 73.38 24.41 48.64 o -14 5 1 497.07 469.64 48.08 o -13 5 1 48.11 15.69 27.53 o -12 5 1 352.70 333.05 29.74 o -11 5 1 258.27 191.33 28.00 o -10 5 1 853.59 809.23 41.13 o -9 5 1 0.13 26.49 23.15 o -8 5 1 438.41 415.96 27.50 o -7 5 1 416.25 463.16 25.94 o -6 5 1 1.11 -10.60 13.54 o -5 5 1 50.72 27.41 13.48 o -4 5 1 285.23 283.14 14.11 o -3 5 1 2055.66 1976.87 27.97 o -2 5 1 11606.96 11453.56 94.70 o -1 5 1 38.60 36.12 17.98 o 0 5 1 6433.51 6251.55 53.60 o 1 5 1 122.93 113.10 11.28 o 2 5 1 16566.09 16654.52 113.19 o 3 5 1 4651.16 4718.02 52.16 o 4 5 1 4695.17 4533.40 53.32 o 5 5 1 58.24 54.14 19.69 o 6 5 1 10447.52 10496.27 130.74 o 7 5 1 109.00 130.44 25.45 o 8 5 1 596.59 541.96 38.32 o 9 5 1 589.10 549.04 67.31 o 10 5 1 450.64 417.18 41.22 o 11 5 1 0.45 -13.02 29.54 o 12 5 1 92.42 72.25 28.01 o 13 5 1 43.58 -8.44 31.13 o 14 5 1 20.46 -24.89 31.01 o -14 6 1 123.34 101.31 38.66 o -13 6 1 31.11 -1.34 50.52 o -12 6 1 2.15 21.49 21.76 o -11 6 1 223.73 277.42 26.12 o -10 6 1 24.69 17.75 18.94 o -9 6 1 9.71 29.01 22.36 o -8 6 1 317.61 311.58 26.14 o -7 6 1 658.32 672.36 30.88 o -6 6 1 7.15 3.85 17.51 o -5 6 1 311.04 335.74 17.17 o -4 6 1 851.14 990.59 24.79 o -3 6 1 17680.99 18161.47 127.67 o -2 6 1 284.05 342.71 21.56 o -1 6 1 461.41 421.96 24.98 o 0 6 1 3306.29 3335.40 37.88 o 1 6 1 7175.67 6791.16 58.73 o 2 6 1 8685.85 9038.04 78.77 o 3 6 1 266.99 254.56 16.24 o 4 6 1 131.87 123.98 14.17 o 5 6 1 13881.91 13236.90 119.92 o 6 6 1 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