#------------------------------------------------------------------------------ #$Date: 2018-02-14 10:12:20 +0200 (Wed, 14 Feb 2018) $ #$Revision: 206435 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/23/2242386.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_2242386 _cell_angle_alpha 90.000 _cell_angle_beta 93.757 _cell_angle_gamma 90.000 _cell_length_a 3.9273 _cell_length_b 17.8815 _cell_length_c 14.7394 _exptl_crystal_F_000 608.00 _reflns_d_resolution_high 0.7616 _cod_data_source_file lh5870RCNsup2.hkl _cod_data_source_block RCN _shelx_title ' 16081a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 292.22 _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 7280.15 7558.28 195.84 o 2 0 0 96.88 90.07 9.58 o 3 0 0 2414.40 2291.38 69.31 o 4 0 0 5154.56 5226.66 140.62 o 5 0 0 927.93 923.33 145.26 o 1 1 0 10967.32 11050.72 147.29 o 2 1 0 26.77 21.76 5.33 o 3 1 0 1552.40 1547.00 33.63 o 4 1 0 217.60 231.47 22.75 o 5 1 0 7.58 29.53 56.31 o 0 2 0 6362.93 5523.91 332.14 o 1 2 0 2381.54 2297.11 48.89 o 2 2 0 6268.12 6220.14 87.44 o 3 2 0 1402.53 1413.54 32.02 o 4 2 0 190.80 208.73 24.34 o 5 2 0 258.07 230.55 66.06 o 1 3 0 574.65 501.85 11.39 o 2 3 0 766.52 864.55 21.04 o 3 3 0 3465.76 3493.46 60.98 o 4 3 0 73.23 48.53 29.45 o 5 3 0 152.84 142.60 98.51 o 0 4 0 11743.72 11051.87 209.74 o 1 4 0 780.10 779.15 14.49 o 2 4 0 3280.32 3407.78 51.13 o 3 4 0 0.15 -3.68 9.75 o 4 4 0 986.51 995.41 42.68 o 5 4 0 77.12 40.38 56.44 o 1 5 0 184.46 236.32 8.88 o 2 5 0 664.22 721.00 16.37 o 3 5 0 180.58 222.50 15.33 o 4 5 0 10.60 -1.17 25.01 o 5 5 0 4.23 36.13 43.44 o 0 6 0 16.63 20.51 6.41 o 1 6 0 10127.47 10241.70 149.80 o 2 6 0 6831.37 6613.19 94.10 o 3 6 0 1856.84 1895.94 55.75 o 4 6 0 19.57 37.65 26.79 o 1 7 0 5285.20 5064.02 72.77 o 2 7 0 289.20 283.60 16.18 o 3 7 0 1341.91 1355.00 37.51 o 4 7 0 3.12 -32.04 32.04 o 0 8 0 805.41 766.86 24.98 o 1 8 0 8174.95 8179.42 114.55 o 2 8 0 12619.06 12488.16 186.19 o 3 8 0 2582.76 2544.05 56.62 o 4 8 0 631.82 598.92 63.90 o 1 9 0 2401.12 2394.51 39.63 o 2 9 0 8.21 31.56 11.46 o 3 9 0 1233.09 1250.24 43.49 o 4 9 0 50.00 75.51 32.96 o 0 10 0 20916.96 20261.51 387.37 o 1 10 0 1503.17 1474.64 31.37 o 2 10 0 709.90 726.36 27.41 o 3 10 0 641.72 622.95 32.91 o 4 10 0 2191.78 2200.29 74.63 o 1 11 0 1073.47 1037.20 24.26 o 2 11 0 7.99 13.80 12.91 o 3 11 0 587.24 598.27 34.75 o 4 11 0 70.67 48.05 28.35 o 0 12 0 641.69 690.80 28.78 o 1 12 0 156.09 209.32 20.25 o 2 12 0 687.19 640.04 30.93 o 3 12 0 535.31 552.39 68.72 o 4 12 0 196.46 224.32 35.81 o 1 13 0 1657.29 1596.67 36.23 o 2 13 0 117.09 110.39 20.13 o 3 13 0 1068.62 1005.12 51.27 o 4 13 0 6.58 5.50 34.46 o 0 14 0 10168.61 10312.76 209.44 o 1 14 0 3362.46 3357.36 67.77 o 2 14 0 54.27 25.62 18.17 o 3 14 0 693.24 647.89 45.55 o 4 14 0 2043.05 1905.59 79.27 o 1 15 0 80.02 77.00 15.88 o 2 15 0 49.74 58.02 20.55 o 3 15 0 100.50 85.33 42.38 o 0 16 0 204.00 241.19 40.46 o 1 16 0 1174.14 1119.24 42.62 o 2 16 0 3293.06 3211.48 95.76 o 3 16 0 961.15 1012.52 55.62 o 1 17 0 3451.03 3377.98 88.81 o 2 17 0 17.35 45.86 22.23 o 3 17 0 397.90 443.91 50.74 o 0 18 0 38.51 81.03 32.73 o 1 18 0 45.10 63.75 30.55 o 2 18 0 2623.33 2549.04 94.44 o 3 18 0 71.82 73.03 35.81 o 1 19 0 41.50 49.99 25.06 o 2 19 0 9.39 -14.46 39.10 o 0 20 0 42.32 16.26 32.29 o 1 20 0 190.58 222.07 31.49 o 2 20 0 837.00 916.10 65.70 o 1 21 0 867.55 913.09 63.15 o 2 21 0 46.99 92.08 40.19 o 0 22 0 281.35 302.55 59.11 o 1 22 0 401.52 441.60 51.99 o 1 23 0 147.69 160.71 68.77 o -5 1 1 12.70 129.58 61.62 o -4 1 1 446.20 446.32 32.37 o -3 1 1 856.92 880.90 27.40 o -2 1 1 2934.25 3028.35 45.73 o -1 1 1 1387.66 1523.50 23.01 o 0 1 1 1688.63 1681.98 65.12 o 1 1 1 169.39 175.38 6.64 o 2 1 1 9396.60 9218.89 126.39 o 3 1 1 55.44 47.90 12.55 o 4 1 1 145.03 122.81 21.54 o 5 1 1 123.79 198.04 64.12 o -5 2 1 1040.30 1147.37 109.01 o -4 2 1 119.60 136.17 24.24 o -3 2 1 193.14 198.60 14.29 o -2 2 1 5348.02 5328.51 75.87 o -1 2 1 85394.90 72102.18 944.33 o 0 2 1 3244.19 3358.50 52.32 o 1 2 1 895.43 898.52 18.05 o 2 2 1 4668.46 4612.75 76.95 o 3 2 1 7645.27 7433.72 115.99 o 4 2 1 512.18 479.27 32.17 o 5 2 1 10.42 -10.65 62.61 o -5 3 1 0.89 -14.91 42.95 o -4 3 1 103.20 99.69 25.69 o -3 3 1 808.22 835.54 24.40 o -2 3 1 8522.64 8614.33 118.98 o -1 3 1 787.75 826.73 15.45 o 0 3 1 63.82 74.40 4.96 o 1 3 1 1162.00 1093.03 35.82 o 2 3 1 3053.58 3024.43 45.86 o 3 3 1 630.70 640.04 25.40 o 4 3 1 319.07 282.51 25.71 o 5 3 1 775.48 895.69 109.72 o -5 4 1 148.02 43.10 96.97 o -4 4 1 1845.78 1896.33 64.78 o -3 4 1 4072.97 4114.81 70.21 o -2 4 1 6315.23 6316.58 93.28 o -1 4 1 2986.68 3078.17 51.49 o 0 4 1 15696.04 14410.73 233.67 o 1 4 1 15916.10 15332.70 204.61 o 2 4 1 1665.57 1515.92 26.34 o 3 4 1 245.26 273.08 15.76 o 4 4 1 697.67 655.84 35.81 o 5 4 1 840.36 792.02 73.32 o -5 5 1 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60.11 11.72 o 3 8 1 1208.18 1318.64 40.31 o 4 8 1 6.53 -2.92 26.53 o -4 9 1 742.22 719.53 46.57 o -3 9 1 99.74 102.15 23.13 o -2 9 1 504.35 518.75 19.89 o -1 9 1 2322.27 2276.30 38.12 o 0 9 1 3065.09 2874.25 45.95 o 1 9 1 91.26 80.17 7.83 o 2 9 1 245.67 211.09 21.33 o 3 9 1 275.79 324.08 26.23 o 4 9 1 838.25 894.05 58.85 o -4 10 1 1329.28 1331.10 81.97 o -3 10 1 3288.34 3279.11 85.93 o -2 10 1 1310.00 1372.14 39.82 o -1 10 1 2033.37 2042.14 36.23 o 0 10 1 4994.12 5146.10 82.27 o 1 10 1 6301.67 6147.18 89.78 o 2 10 1 1653.60 1570.82 39.53 o 3 10 1 1466.54 1437.79 42.33 o 4 10 1 389.97 363.54 68.57 o -4 11 1 51.63 48.85 29.19 o -3 11 1 47.51 83.21 23.61 o -2 11 1 2564.87 2545.10 60.74 o -1 11 1 608.70 652.18 18.90 o 0 11 1 233.08 250.34 12.92 o 1 11 1 944.27 921.79 22.68 o 2 11 1 6234.46 5959.35 107.38 o 3 11 1 298.60 343.24 41.90 o 4 11 1 0.50 8.23 29.99 o -4 12 1 551.24 507.68 56.43 o -3 12 1 23.77 36.23 25.06 o -2 12 1 4001.28 3973.39 85.50 o -1 12 1 14867.41 14164.06 209.63 o 0 12 1 2145.62 2207.17 40.15 o 1 12 1 160.86 147.84 12.74 o 2 12 1 3037.25 3047.14 64.72 o 3 12 1 6756.34 6633.44 134.09 o 4 12 1 147.08 71.38 30.25 o -4 13 1 1.32 14.13 44.61 o -3 13 1 204.24 213.41 31.37 o -2 13 1 1431.83 1403.85 44.49 o -1 13 1 4.03 6.69 10.72 o 0 13 1 12.10 19.81 9.79 o 1 13 1 1915.87 1781.81 39.28 o 2 13 1 2671.11 2496.25 63.68 o 3 13 1 398.40 369.23 30.89 o 4 13 1 48.11 52.74 34.24 o -4 14 1 221.04 222.16 39.51 o -3 14 1 575.33 621.72 44.17 o -2 14 1 336.29 307.21 36.05 o -1 14 1 1.07 -3.28 11.56 o 0 14 1 571.47 584.67 25.58 o 1 14 1 726.03 690.64 25.07 o 2 14 1 4.65 0.96 19.15 o 3 14 1 106.43 105.84 32.46 o 4 14 1 128.97 163.55 44.07 o -3 15 1 144.87 148.32 32.32 o -2 15 1 1192.68 1135.78 43.96 o -1 15 1 206.99 239.71 22.63 o 0 15 1 5337.15 5424.77 90.96 o 1 15 1 752.56 729.96 33.43 o 2 15 1 1332.25 1379.49 53.36 o 3 15 1 79.98 82.17 30.80 o -3 16 1 117.77 89.96 31.76 o -2 16 1 827.65 808.66 47.75 o -1 16 1 1820.12 1875.69 47.90 o 0 16 1 94.76 127.41 19.58 o 1 16 1 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136.33 13.95 o -2 6 2 54.90 65.40 9.64 o -1 6 2 6622.17 6519.39 91.07 o 0 6 2 12993.03 12541.78 169.49 o 1 6 2 6.86 16.06 5.05 o 2 6 2 326.17 321.79 14.09 o 3 6 2 505.59 490.70 25.49 o 4 6 2 864.61 911.30 55.07 o -4 7 2 0.33 -13.83 22.73 o -3 7 2 568.30 569.39 25.41 o -2 7 2 11087.43 11117.21 153.70 o -1 7 2 10323.81 9762.09 134.22 o 0 7 2 323.27 324.09 10.68 o 1 7 2 78.52 74.50 6.15 o 2 7 2 12622.73 12210.40 238.36 o 3 7 2 6958.15 6626.65 117.59 o 4 7 2 609.96 572.14 37.72 o -4 8 2 901.14 945.02 48.19 o -3 8 2 118.61 110.35 22.03 o -2 8 2 330.85 350.16 14.59 o -1 8 2 8067.63 8150.10 114.13 o 0 8 2 15103.09 14773.72 200.81 o 1 8 2 8.17 24.18 5.70 o 2 8 2 125.09 106.09 14.85 o 3 8 2 772.80 764.09 31.97 o 4 8 2 560.75 610.77 38.99 o -4 9 2 120.83 126.32 29.49 o -3 9 2 1946.07 1899.31 59.75 o -2 9 2 318.85 333.58 14.68 o -1 9 2 1237.77 1273.09 25.33 o 0 9 2 4622.78 4237.82 90.23 o 1 9 2 8967.06 8795.00 123.57 o 2 9 2 115.43 112.34 14.04 o 3 9 2 389.89 401.22 24.72 o 4 9 2 834.01 818.55 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