#------------------------------------------------------------------------------ #$Date: 2019-03-27 05:49:30 +0200 (Wed, 27 Mar 2019) $ #$Revision: 214378 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/28/2242878.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_2242878 _cell_angle_alpha 90.000 _cell_angle_beta 94.298 _cell_angle_gamma 90.000 _cell_length_a 3.8617 _cell_length_b 24.2492 _cell_length_c 14.7245 _exptl_crystal_F_000 664.00 _reflns_d_resolution_high 0.7807 _cod_data_source_file is5510Isup2.hkl _cod_data_source_block I _shelx_title ' GTS98 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 124.91 _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 2 0 0 10.07 26.15 3.77 o 3 0 0 335.92 392.76 83.34 o 4 0 0 86.28 71.96 14.31 o 1 1 0 115.02 127.62 17.94 o 2 1 0 293.15 279.44 41.40 o 3 1 0 39.54 45.39 6.16 o 4 1 0 441.72 455.21 67.82 o 1 2 0 11611.67 12923.63 2807.67 o 2 2 0 1436.94 1377.40 242.92 o 3 2 0 12.24 17.26 2.53 o 4 2 0 478.82 494.80 74.41 o 1 3 0 3266.76 3132.44 239.50 o 2 3 0 1531.09 1520.67 231.84 o 3 3 0 72.00 89.28 12.47 o 4 3 0 43.28 49.63 7.61 o 0 4 0 2527.60 2376.00 182.01 o 1 4 0 299.27 266.83 26.89 o 2 4 0 276.29 260.67 25.88 o 3 4 0 2801.26 3292.63 500.11 o 4 4 0 93.93 96.08 13.91 o 1 5 0 3829.87 3643.29 213.07 o 2 5 0 1155.17 1190.92 97.97 o 3 5 0 140.71 184.13 26.08 o 4 5 0 89.15 101.21 14.38 o 0 6 0 1191.74 1019.97 88.89 o 1 6 0 3379.10 3061.50 182.90 o 2 6 0 1318.48 1226.93 121.31 o 3 6 0 445.77 517.87 76.20 o 4 6 0 44.56 46.64 6.83 o 1 7 0 19.45 12.20 0.93 o 2 7 0 675.86 681.00 58.70 o 3 7 0 63.20 73.93 9.16 o 4 7 0 0.28 -1.32 4.32 o 0 8 0 3034.22 2853.41 237.17 o 1 8 0 24.26 31.13 2.90 o 2 8 0 4229.10 4335.54 322.16 o 3 8 0 15.98 20.36 2.94 o 4 8 0 17.33 21.06 4.61 o 1 9 0 593.76 552.95 41.01 o 2 9 0 104.27 101.50 11.10 o 3 9 0 28.50 42.35 5.11 o 4 9 0 231.45 233.87 32.98 o 0 10 0 494.92 433.63 47.56 o 1 10 0 26.98 55.08 6.92 o 2 10 0 308.12 297.20 26.65 o 3 10 0 438.78 514.77 46.73 o 4 10 0 71.11 65.35 9.20 o 1 11 0 69.23 66.34 8.17 o 2 11 0 257.10 249.52 21.30 o 3 11 0 7.52 7.66 2.28 o 4 11 0 223.12 233.38 33.66 o 0 12 0 2179.36 2245.65 177.34 o 1 12 0 705.04 615.13 44.55 o 2 12 0 118.56 153.01 18.28 o 3 12 0 827.90 956.06 66.09 o 4 12 0 145.11 132.40 16.07 o 1 13 0 1162.92 1043.08 69.55 o 2 13 0 1.54 2.38 1.49 o 3 13 0 9.63 12.50 3.11 o 4 13 0 50.83 36.71 5.25 o 0 14 0 1874.09 1675.49 138.19 o 1 14 0 439.39 432.79 34.78 o 2 14 0 9.77 24.29 3.74 o 3 14 0 509.62 587.45 46.54 o 4 14 0 113.72 85.18 10.08 o 1 15 0 2533.40 2338.10 146.29 o 2 15 0 10.34 11.22 3.33 o 3 15 0 0.72 14.42 2.89 o 4 15 0 10.05 6.19 4.42 o 0 16 0 1564.69 1334.87 117.69 o 1 16 0 16.11 17.82 1.94 o 2 16 0 1323.52 1382.28 90.11 o 3 16 0 401.16 464.27 36.39 o 4 16 0 112.57 87.35 11.51 o 1 17 0 69.60 65.27 8.10 o 2 17 0 652.93 701.96 52.62 o 3 17 0 8.33 13.51 4.03 o 4 17 0 82.80 54.40 9.01 o 0 18 0 2950.38 2808.23 215.94 o 1 18 0 363.62 317.43 26.36 o 2 18 0 1.84 17.33 3.67 o 3 18 0 265.93 288.03 31.60 o 4 18 0 89.13 56.47 8.44 o 1 19 0 63.50 55.92 9.18 o 2 19 0 1128.65 1173.77 77.18 o 3 19 0 0.08 4.42 3.74 o 0 20 0 1058.13 1032.29 103.26 o 1 20 0 1138.48 1096.01 71.44 o 3 20 0 0.85 0.37 3.34 o 1 21 0 96.95 102.01 11.63 o 2 21 0 0.45 10.36 2.68 o 3 21 0 47.80 48.15 7.17 o 0 22 0 390.84 327.46 42.95 o 1 22 0 2.15 2.95 2.14 o 2 22 0 28.73 33.44 5.11 o 3 22 0 964.43 1077.51 61.87 o 1 23 0 613.25 649.33 44.27 o 2 23 0 69.40 58.38 7.62 o 3 23 0 741.02 789.11 47.93 o 0 24 0 70.97 72.99 17.36 o 1 24 0 312.26 279.97 25.36 o 2 24 0 874.30 866.70 51.21 o 3 24 0 9.48 17.89 4.76 o 1 25 0 418.22 369.32 27.97 o 2 25 0 194.76 194.38 16.32 o 0 26 0 1044.94 1062.29 105.88 o 1 26 0 548.50 497.97 45.51 o 2 26 0 15.34 36.20 6.98 o 1 27 0 78.57 60.99 8.25 o 2 27 0 209.41 197.40 16.13 o 0 28 0 330.60 312.99 42.40 o 1 28 0 126.84 105.15 13.99 o 2 28 0 51.65 46.55 7.54 o 1 29 0 329.70 299.54 31.83 o 0 30 0 0.93 -0.98 3.26 o 1 30 0 29.82 22.71 4.97 o -4 1 1 141.75 143.23 20.80 o -3 1 1 16.10 20.12 3.34 o -2 1 1 5.78 10.12 1.17 o -1 1 1 10483.01 11494.32 3532.08 o 1 1 1 8093.09 8636.29 794.90 o 2 1 1 661.34 587.81 88.88 o 3 1 1 521.62 676.89 102.68 o 4 1 1 340.21 389.73 58.42 o -4 2 1 332.68 345.19 50.67 o -3 2 1 268.80 319.69 47.38 o -2 2 1 22.65 21.87 2.25 o -1 2 1 11950.08 14099.75 4333.58 o 1 2 1 9859.27 11221.92 1065.85 o 2 2 1 65.09 69.53 8.96 o 3 2 1 171.03 224.00 33.07 o 4 2 1 31.28 33.55 5.26 o -4 3 1 81.64 69.80 9.63 o -3 3 1 405.88 467.80 69.92 o -2 3 1 141.13 118.85 16.73 o -1 3 1 9037.08 9071.87 718.37 o 0 3 1 127.93 120.01 17.24 o 1 3 1 9853.32 10769.99 665.07 o 2 3 1 1875.36 1705.32 178.33 o 3 3 1 49.32 79.02 10.82 o 4 3 1 0.14 0.48 4.09 o -4 4 1 10.38 11.35 3.38 o -3 4 1 105.24 126.68 17.76 o -2 4 1 2952.83 3006.17 230.94 o -1 4 1 8823.46 9357.91 721.95 o 0 4 1 4568.02 4746.77 335.94 o 1 4 1 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24.06 o 1 8 1 3194.99 3012.38 178.93 o 2 8 1 27.85 71.29 14.11 o 3 8 1 18.20 20.93 2.82 o 4 8 1 6.74 6.94 3.90 o -4 9 1 178.52 173.45 25.06 o -3 9 1 54.51 60.29 6.59 o -2 9 1 464.19 428.61 38.32 o -1 9 1 3443.91 3254.14 190.02 o 0 9 1 10346.80 11163.50 663.99 o 1 9 1 2514.91 2435.30 149.05 o 2 9 1 1726.44 1722.58 116.45 o 3 9 1 756.21 815.94 69.99 o 4 9 1 964.24 1067.83 185.08 o -4 10 1 78.12 77.75 10.81 o -3 10 1 7.27 8.82 2.31 o -2 10 1 353.84 322.15 27.82 o -1 10 1 9.47 29.92 2.90 o 0 10 1 5819.14 5646.64 323.33 o 1 10 1 26.21 8.24 0.92 o 2 10 1 402.74 406.15 27.14 o 3 10 1 18.56 29.50 4.06 o 4 10 1 323.18 296.65 42.54 o -4 11 1 287.52 271.49 38.70 o -3 11 1 907.38 987.67 70.82 o -2 11 1 475.78 460.14 36.67 o -1 11 1 11494.06 12860.22 719.51 o 0 11 1 1637.41 1516.50 88.05 o 1 11 1 13.57 10.86 0.93 o 2 11 1 1100.09 1077.95 65.78 o 3 11 1 185.01 195.72 22.40 o 4 11 1 125.11 110.25 14.26 o -4 12 1 0.04 6.48 5.75 o -3 12 1 143.64 166.92 16.80 o -2 12 1 1879.88 1812.78 113.23 o -1 12 1 564.77 511.42 38.70 o 0 12 1 6353.07 6825.45 398.08 o 1 12 1 34.62 54.03 6.85 o 2 12 1 66.46 57.80 5.94 o 3 12 1 89.76 115.57 12.47 o 4 12 1 16.62 16.57 3.68 o -4 13 1 31.67 29.83 5.02 o -3 13 1 758.68 945.15 80.21 o -2 13 1 18.78 18.67 2.14 o -1 13 1 1542.74 1486.71 94.00 o 0 13 1 1475.38 1368.45 86.66 o 1 13 1 317.72 243.25 23.23 o 2 13 1 575.35 574.43 40.05 o 3 13 1 309.61 363.30 43.98 o 4 13 1 94.00 76.18 9.17 o -4 14 1 88.76 76.59 10.49 o -3 14 1 544.28 672.70 73.54 o -2 14 1 603.91 604.56 36.87 o -1 14 1 1064.73 965.57 63.80 o 0 14 1 318.08 317.34 25.16 o 1 14 1 1301.43 1267.23 83.22 o 2 14 1 504.65 556.32 43.14 o 3 14 1 1329.67 1568.50 200.03 o 4 14 1 15.37 8.08 5.02 o -4 15 1 74.68 54.87 8.20 o -3 15 1 78.29 77.67 11.18 o -2 15 1 102.30 111.11 10.61 o -1 15 1 1433.94 1319.59 80.91 o 0 15 1 139.86 97.77 10.98 o 1 15 1 52.38 43.24 5.71 o 2 15 1 705.35 759.87 54.70 o 3 15 1 2.23 3.79 2.88 o 4 15 1 80.54 61.51 7.55 o -4 16 1 72.49 36.99 6.51 o -3 16 1 2.94 2.33 3.12 o -2 16 1 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2 2 154.56 160.74 23.25 o -3 2 2 155.97 191.97 27.48 o -2 2 2 3499.80 3778.09 579.22 o -1 2 2 117.75 90.12 9.50 o 0 2 2 566.91 533.40 34.26 o 1 2 2 10000.94 11048.38 678.91 o 2 2 2 1792.56 1575.77 239.97 o 3 2 2 271.22 337.73 50.25 o 4 2 2 38.08 44.91 6.58 o -4 3 2 206.35 207.81 30.46 o -3 3 2 1065.26 1259.99 190.18 o -2 3 2 826.44 751.53 114.16 o -1 3 2 200.94 195.58 16.98 o 0 3 2 401.04 379.69 28.26 o 1 3 2 13.03 19.20 1.34 o 2 3 2 8206.29 8208.84 636.40 o 3 3 2 88.53 117.90 16.69 o 4 3 2 27.08 29.64 5.36 o -4 4 2 5.91 2.99 3.72 o -3 4 2 32.81 91.14 12.34 o -2 4 2 330.80 345.31 32.69 o -1 4 2 8129.78 8133.60 534.85 o 0 4 2 332.85 330.51 21.87 o 1 4 2 7875.50 7714.20 431.26 o 2 4 2 41.43 42.84 4.71 o 3 4 2 2.24 46.85 8.96 o 4 4 2 82.93 93.35 13.29 o -4 5 2 102.51 95.02 13.32 o -3 5 2 842.92 1042.96 156.62 o -2 5 2 1351.01 1277.36 129.16 o -1 5 2 1232.53 1166.81 72.19 o 0 5 2 1759.25 1690.78 103.43 o 1 5 2 1915.21 1678.32 96.00 o 2 5 2 3050.52 2884.04 237.18 o 3 5 2 1775.56 2205.09 332.58 o 4 5 2 11.94 12.85 4.22 o -4 6 2 67.90 53.89 7.56 o -3 6 2 297.22 382.46 41.91 o -2 6 2 1251.53 1339.43 105.11 o -1 6 2 9499.00 9976.10 558.77 o 0 6 2 189.62 182.93 14.05 o 1 6 2 750.83 623.51 41.56 o 2 6 2 17.31 9.71 2.37 o 3 6 2 1656.47 1931.48 199.88 o 4 6 2 6.40 5.87 3.99 o -4 7 2 17.82 18.75 4.37 o -3 7 2 207.92 241.62 24.03 o -2 7 2 742.50 787.00 64.43 o -1 7 2 1390.57 1240.50 75.87 o 0 7 2 832.96 730.89 43.58 o 1 7 2 388.26 339.02 24.20 o 2 7 2 90.47 116.67 12.42 o 3 7 2 78.08 91.87 10.63 o 4 7 2 308.15 345.85 50.61 o -4 8 2 660.39 668.45 100.37 o -3 8 2 59.39 63.11 7.50 o -2 8 2 5528.70 6049.72 442.98 o -1 8 2 82.91 63.50 6.54 o 0 8 2 2279.46 2109.74 113.95 o 1 8 2 324.59 307.04 22.11 o 2 8 2 128.67 121.22 13.36 o 3 8 2 1106.01 1268.97 130.95 o 4 8 2 1745.15 1977.66 341.16 o -4 9 2 92.67 73.23 10.25 o -3 9 2 172.75 206.92 20.36 o -2 9 2 391.74 414.40 36.38 o -1 9 2 25.59 30.83 3.29 o 0 9 2 2607.76 2538.25 149.59 o 1 9 2 0.67 0.71 1.15 o 2 9 2 83.83 84.80 8.87 o 3 9 2 20.96 23.55 3.17 o 4 9 2 1.28 1.37 4.02 o -4 10 2 456.37 391.63 57.50 o -3 10 2 21.00 25.25 3.88 o -2 10 2 414.23 411.69 33.62 o -1 10 2 1515.49 1423.14 83.52 o 0 10 2 167.38 157.12 13.86 o 1 10 2 1034.63 987.31 59.89 o 2 10 2 683.91 743.15 58.48 o 3 10 2 52.56 59.98 6.82 o 4 10 2 25.74 27.59 4.72 o -4 11 2 96.54 95.24 14.63 o -3 11 2 20.46 24.77 3.18 o -2 11 2 1.69 14.56 2.67 o -1 11 2 39.30 34.75 3.16 o 0 11 2 3695.04 3636.28 201.42 o 1 11 2 2560.58 2514.00 137.54 o 2 11 2 456.14 420.94 28.58 o 3 11 2 30.68 32.11 3.93 o 4 11 2 211.73 215.36 31.70 o -4 12 2 63.84 42.06 8.46 o -3 12 2 68.40 82.44 9.97 o -2 12 2 14.75 16.54 2.07 o -1 12 2 729.09 646.45 37.94 o 0 12 2 843.62 805.78 49.14 o 1 12 2 3724.33 3729.13 220.61 o 2 12 2 61.95 54.90 5.64 o 3 12 2 746.54 896.10 75.60 o 4 12 2 0.95 2.26 3.94 o -4 13 2 182.18 153.83 20.37 o -3 13 2 9.25 8.71 3.21 o -2 13 2 107.71 118.54 11.69 o -1 13 2 3025.19 2885.91 141.59 o 0 13 2 625.50 625.87 40.02 o 1 13 2 528.40 529.67 39.50 o 2 13 2 33.47 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