#------------------------------------------------------------------------------ #$Date: 2018-01-26 10:11:54 +0200 (Fri, 26 Jan 2018) $ #$Revision: 205703 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/09/2020975.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_2020975 _cell_angle_alpha 90.000 _cell_angle_beta 100.900 _cell_angle_gamma 90.000 _cell_length_a 11.1237 _cell_length_b 19.5259 _cell_length_c 16.7313 _exptl_crystal_F_000 1536.00 _reflns_d_resolution_high 0.8129 _cod_data_source_file eg3230IIIsup4.hkl _cod_data_source_block III _shelx_title ' mhvs49_51 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 378.50 _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 0 796.80 865.26 239.78 o 4 0 0 973.46 1016.05 119.55 o 6 0 0 5242.42 5171.26 215.01 o 8 0 0 1134.60 1192.55 253.46 o 10 0 0 733.13 734.70 165.65 o 12 0 0 0.11 41.01 105.56 o 2 1 0 40.23 69.67 148.69 o 3 1 0 3.62 7.38 119.81 o 4 1 0 640.36 511.69 114.41 o 5 1 0 7943.45 7898.39 203.48 o 6 1 0 1060.06 1048.17 70.65 o 7 1 0 158.92 138.33 66.32 o 8 1 0 22.28 29.63 65.18 o 9 1 0 130.03 145.19 68.72 o 10 1 0 104.44 149.16 73.73 o 11 1 0 1.62 15.30 55.89 o 12 1 0 480.97 443.91 64.54 o 13 1 0 0.32 127.31 61.77 o 2 2 0 2700.71 2958.36 176.44 o 3 2 0 7202.02 7144.82 327.48 o 4 2 0 120.28 128.33 89.25 o 5 2 0 2570.93 2300.84 106.80 o 6 2 0 290.09 285.37 72.33 o 7 2 0 541.53 481.52 82.42 o 8 2 0 736.25 778.94 75.42 o 9 2 0 4.28 -15.65 69.08 o 10 2 0 401.41 429.14 63.81 o 11 2 0 97.06 66.33 60.85 o 12 2 0 0.43 -1.79 61.05 o 13 2 0 1.34 37.81 61.83 o 1 3 0 22557.95 21579.49 998.89 o 2 3 0 7.80 50.33 125.86 o 3 3 0 3801.66 4072.14 136.75 o 4 3 0 1603.32 1424.60 101.18 o 5 3 0 3481.42 3588.40 268.65 o 6 3 0 3128.57 3157.22 202.52 o 7 3 0 838.05 810.91 96.80 o 8 3 0 3.58 57.52 60.08 o 9 3 0 92.27 74.81 58.80 o 10 3 0 207.83 223.18 54.94 o 11 3 0 71.22 86.68 60.70 o 12 3 0 4.63 -36.71 84.33 o 13 3 0 1.79 58.30 56.71 o 0 4 0 14.69 17.35 230.11 o 1 4 0 2750.21 2789.23 203.83 o 2 4 0 15.74 34.05 109.45 o 3 4 0 3513.26 3578.20 183.68 o 4 4 0 302.93 295.48 83.97 o 5 4 0 4.39 94.62 89.70 o 6 4 0 1011.32 1041.75 80.31 o 7 4 0 282.22 189.00 61.46 o 8 4 0 93.58 109.29 62.88 o 9 4 0 255.96 272.63 69.33 o 10 4 0 14.24 -65.39 65.39 o 11 4 0 288.81 390.49 68.52 o 12 4 0 68.95 121.45 62.43 o 13 4 0 129.12 56.77 68.64 o 1 5 0 7179.66 7314.29 376.93 o 2 5 0 322.08 308.51 117.42 o 3 5 0 1289.91 1274.34 96.12 o 4 5 0 7281.02 6604.47 358.97 o 5 5 0 96.21 82.21 66.92 o 6 5 0 11.58 83.43 67.20 o 7 5 0 1013.02 979.40 75.06 o 8 5 0 302.95 367.10 67.81 o 9 5 0 137.23 180.59 69.57 o 10 5 0 676.17 760.47 69.41 o 11 5 0 20.44 -16.82 56.34 o 12 5 0 59.20 148.97 63.33 o 13 5 0 4.23 -33.93 69.48 o 0 6 0 4266.25 3949.94 288.36 o 1 6 0 67.73 46.67 172.27 o 2 6 0 1259.72 1313.85 120.94 o 3 6 0 177.26 180.53 72.75 o 4 6 0 398.25 374.64 75.16 o 5 6 0 227.20 221.27 78.59 o 6 6 0 552.91 477.26 70.68 o 7 6 0 216.67 297.12 69.27 o 8 6 0 337.58 392.39 66.72 o 9 6 0 353.63 319.29 63.08 o 10 6 0 26.72 73.53 66.41 o 11 6 0 10.52 47.11 77.90 o 12 6 0 96.16 122.15 57.39 o 1 7 0 4230.81 4197.96 154.39 o 2 7 0 690.80 617.25 105.95 o 3 7 0 290.33 193.90 83.92 o 4 7 0 2660.02 2512.07 131.18 o 5 7 0 271.61 296.25 76.67 o 6 7 0 1097.14 1171.01 63.35 o 7 7 0 3201.70 3378.38 84.31 o 8 7 0 486.08 496.17 61.71 o 9 7 0 31.82 110.90 68.53 o 10 7 0 359.19 366.67 61.88 o 11 7 0 14.40 82.42 60.65 o 12 7 0 65.24 -1.36 62.38 o 0 8 0 7285.83 6585.40 250.64 o 1 8 0 5238.21 5286.06 566.61 o 2 8 0 181.87 154.05 113.00 o 3 8 0 365.82 404.22 97.12 o 4 8 0 2232.71 2047.44 76.61 o 5 8 0 578.05 553.69 65.37 o 6 8 0 423.77 375.42 61.68 o 7 8 0 113.28 230.65 63.06 o 8 8 0 673.65 682.12 64.18 o 9 8 0 26.04 76.22 62.62 o 10 8 0 197.77 197.08 61.36 o 11 8 0 0.53 96.49 61.18 o 12 8 0 2.33 -12.52 60.68 o 1 9 0 1760.06 2223.39 101.09 o 2 9 0 270.19 248.55 78.85 o 3 9 0 231.72 313.74 89.56 o 4 9 0 310.50 334.14 68.90 o 5 9 0 76.72 67.06 55.66 o 6 9 0 113.51 111.84 55.97 o 7 9 0 167.94 226.20 67.06 o 8 9 0 38.18 96.18 76.53 o 9 9 0 2.09 88.15 67.36 o 10 9 0 331.56 321.16 62.08 o 11 9 0 19.13 61.28 62.06 o 12 9 0 228.21 141.52 105.30 o 0 10 0 2380.54 2540.93 155.38 o 1 10 0 2495.02 2680.37 94.10 o 2 10 0 0.73 97.12 76.21 o 3 10 0 974.88 1223.31 141.64 o 4 10 0 2278.67 2363.61 93.02 o 5 10 0 28.76 94.51 55.13 o 6 10 0 49.50 56.01 52.64 o 7 10 0 59.87 99.41 51.70 o 8 10 0 186.70 241.86 59.64 o 9 10 0 173.74 67.99 59.76 o 10 10 0 550.18 588.36 61.29 o 11 10 0 137.53 136.83 63.44 o 12 10 0 224.92 171.72 54.77 o 1 11 0 748.27 764.14 122.65 o 2 11 0 6064.74 6208.67 236.57 o 3 11 0 156.62 175.43 88.67 o 4 11 0 7547.25 6868.41 650.31 o 5 11 0 65.50 149.11 71.30 o 6 11 0 1067.56 996.17 69.55 o 7 11 0 289.92 302.84 65.98 o 8 11 0 420.31 452.44 65.55 o 9 11 0 39.40 70.69 58.27 o 10 11 0 1.73 84.65 53.99 o 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o 10 14 0 4.25 -6.21 63.46 o 1 15 0 2467.59 2398.31 328.98 o 2 15 0 545.05 483.75 65.68 o 3 15 0 814.23 789.79 68.71 o 4 15 0 368.57 400.00 61.88 o 5 15 0 105.58 83.87 75.53 o 6 15 0 1162.31 1051.50 75.70 o 7 15 0 467.28 487.86 65.22 o 8 15 0 18.28 116.45 69.96 o 9 15 0 24.05 41.06 74.68 o 10 15 0 179.12 215.32 74.60 o 0 16 0 9729.51 9316.26 169.69 o 1 16 0 345.53 409.61 70.88 o 2 16 0 2488.41 2395.32 73.34 o 3 16 0 2112.82 2233.46 65.22 o 4 16 0 10.23 34.05 85.16 o 5 16 0 1006.29 1030.93 94.32 o 6 16 0 176.88 167.99 69.61 o 7 16 0 97.51 186.05 67.31 o 8 16 0 23.13 39.50 74.94 o 9 16 0 21.92 110.05 76.35 o 1 17 0 1030.75 1005.23 109.46 o 2 17 0 5147.86 5010.91 145.83 o 3 17 0 1203.38 1213.39 58.61 o 4 17 0 2.14 45.03 68.25 o 5 17 0 192.87 218.16 87.89 o 6 17 0 55.36 75.31 69.78 o 7 17 0 1086.51 1050.33 82.51 o 8 17 0 62.36 115.41 63.76 o 9 17 0 24.50 -3.99 68.32 o 0 18 0 351.08 531.92 147.15 o 1 18 0 33.70 132.37 69.06 o 2 18 0 1560.82 1653.45 76.48 o 3 18 0 280.52 219.43 69.29 o 4 18 0 780.32 812.68 70.09 o 5 18 0 122.38 112.92 60.65 o 6 18 0 0.47 1.24 85.16 o 7 18 0 81.35 172.14 74.54 o 8 18 0 84.41 124.19 88.45 o 1 19 0 202.20 239.06 68.00 o 2 19 0 84.65 225.76 85.52 o 3 19 0 500.34 454.96 89.71 o 4 19 0 208.30 237.62 78.26 o 5 19 0 49.42 193.63 76.07 o 6 19 0 95.96 159.88 116.38 o 7 19 0 230.90 222.70 81.98 o 8 19 0 62.28 64.16 61.85 o 0 20 0 11.44 41.77 151.34 o 1 20 0 868.74 870.29 78.82 o 2 20 0 108.46 106.60 71.02 o 3 20 0 375.68 465.78 76.89 o 4 20 0 207.86 234.21 80.69 o 5 20 0 185.66 149.37 60.45 o 6 20 0 506.24 546.98 71.04 o 7 20 0 2.08 62.82 59.78 o 1 21 0 452.78 474.81 75.51 o 2 21 0 36.71 107.47 68.59 o 3 21 0 291.81 300.89 89.36 o 4 21 0 140.05 21.59 80.90 o 5 21 0 322.29 267.90 59.34 o 6 21 0 164.60 181.08 58.98 o 0 22 0 264.47 442.16 152.64 o 1 22 0 16.43 53.10 74.05 o 2 22 0 683.16 675.65 94.59 o 3 22 0 102.80 134.14 71.83 o 4 22 0 32.78 41.06 63.65 o 5 22 0 190.17 125.03 68.98 o 1 23 0 18.80 103.25 69.05 o 2 23 0 6.41 -56.13 91.91 o 3 23 0 65.98 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659.59 o 2 4 1 5419.13 5274.06 148.00 o 3 4 1 3139.01 2931.61 236.60 o 4 4 1 125.88 32.66 99.55 o 5 4 1 690.99 747.04 83.99 o 6 4 1 1.20 33.84 74.90 o 7 4 1 158.17 179.84 78.79 o 8 4 1 1021.62 1076.72 74.77 o 9 4 1 1294.76 1212.09 109.83 o 10 4 1 75.15 86.17 55.25 o 11 4 1 209.88 235.37 58.41 o 12 4 1 3.93 159.75 65.36 o 13 4 1 10.91 46.42 70.84 o -13 5 1 1.02 8.80 68.26 o -12 5 1 0.05 52.06 67.70 o -11 5 1 82.11 126.41 60.90 o -10 5 1 480.80 475.09 63.86 o -9 5 1 101.18 142.68 62.43 o -8 5 1 78.01 67.00 63.37 o -7 5 1 734.99 686.64 63.48 o -6 5 1 972.84 906.63 71.54 o -5 5 1 375.10 327.68 70.64 o -4 5 1 167.68 253.05 76.46 o -3 5 1 136.28 40.59 90.67 o -2 5 1 155.50 79.58 98.36 o -1 5 1 3593.68 3159.54 202.23 o 0 5 1 15.83 -25.72 167.46 o 1 5 1 491.18 510.11 116.76 o 2 5 1 928.47 972.97 96.42 o 3 5 1 1202.47 1214.53 101.04 o 4 5 1 10762.52 10877.37 222.66 o 5 5 1 4040.74 4089.69 136.44 o 6 5 1 1813.97 1817.26 75.58 o 7 5 1 339.20 363.89 64.57 o 8 5 1 14.39 -11.61 62.97 o 9 5 1 64.92 67.72 67.61 o 10 5 1 64.01 131.06 61.03 o 11 5 1 200.64 241.69 66.71 o 12 5 1 88.83 225.73 68.69 o -13 6 1 8.63 41.69 58.05 o -12 6 1 18.08 81.73 61.98 o -11 6 1 0.00 78.19 56.40 o -10 6 1 36.85 37.60 74.42 o -9 6 1 0.05 -32.10 61.84 o -8 6 1 58.10 126.95 64.58 o -7 6 1 1450.18 1443.28 66.45 o -6 6 1 27.13 75.37 72.43 o -5 6 1 188.96 159.08 73.94 o -4 6 1 21.69 30.64 74.85 o -3 6 1 601.61 596.61 92.61 o -2 6 1 2470.11 2284.10 124.83 o -1 6 1 1106.24 1158.45 148.88 o 0 6 1 382.85 370.41 178.65 o 1 6 1 60.97 77.97 138.75 o 2 6 1 6023.37 6247.92 386.46 o 3 6 1 255.98 212.28 76.50 o 4 6 1 155.48 97.37 77.77 o 5 6 1 921.66 936.93 70.56 o 6 6 1 97.42 55.60 71.09 o 7 6 1 168.85 258.58 79.78 o 8 6 1 140.24 136.89 62.31 o 9 6 1 84.65 24.38 57.55 o 10 6 1 191.12 220.31 103.79 o 11 6 1 1.11 77.82 58.73 o 12 6 1 14.13 -13.29 66.15 o -12 7 1 30.97 36.70 59.43 o -11 7 1 224.48 194.82 58.52 o -10 7 1 593.27 590.75 67.74 o -9 7 1 550.72 475.11 62.70 o -8 7 1 680.74 641.14 72.09 o -7 7 1 779.30 831.65 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