#------------------------------------------------------------------------------ #$Date: 2019-06-15 07:10:02 +0300 (Sat, 15 Jun 2019) $ #$Revision: 215998 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/84/2108422.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_2108422 _cell_angle_alpha 90.000 _cell_angle_beta 107.938 _cell_angle_gamma 90.000 _cell_length_a 9.4982 _cell_length_b 14.9627 _cell_length_c 14.5081 _exptl_crystal_F_000 964.00 _reflns_d_resolution_high 0.8286 _cod_data_source_file aw50263sup4.hkl _cod_data_source_block 3 _shelx_title ' DV80A2 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 293.14 _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 15168.69 13836.52 223.60 o 2 0 0 3394.90 3208.73 138.28 o 3 0 0 547.82 519.91 27.76 o 4 0 0 439.99 553.36 29.41 o 5 0 0 1295.06 1380.51 56.95 o 6 0 0 744.15 680.37 48.74 o 7 0 0 443.48 476.39 48.08 o 8 0 0 3887.05 4092.24 144.29 o 9 0 0 1332.38 1396.20 59.56 o 10 0 0 1430.91 1502.57 44.11 o 1 1 0 79.99 54.68 9.57 o 2 1 0 24589.73 22787.02 575.99 o 3 1 0 985.73 1056.64 37.35 o 4 1 0 5600.80 5801.19 70.34 o 5 1 0 1763.23 1718.66 44.36 o 6 1 0 1473.47 1491.92 47.33 o 7 1 0 77.41 91.45 22.49 o 8 1 0 1408.22 1517.28 35.78 o 9 1 0 703.03 727.67 24.43 o 10 1 0 228.63 243.84 15.71 o 0 2 0 50121.00 46046.04 217.25 o 1 2 0 8089.89 7840.37 111.04 o 2 2 0 257.04 213.95 23.64 o 3 2 0 679.35 686.41 27.59 o 4 2 0 1167.25 1137.64 33.33 o 5 2 0 292.38 307.52 18.17 o 6 2 0 55.83 61.12 16.91 o 7 2 0 77.85 115.22 22.86 o 8 2 0 2548.72 2652.02 46.05 o 9 2 0 1779.52 1847.97 36.33 o 10 2 0 810.66 819.64 29.71 o 1 3 0 1726.35 1532.06 102.27 o 2 3 0 3137.33 3064.68 133.24 o 3 3 0 721.09 634.20 31.78 o 4 3 0 1369.80 1365.20 37.15 o 5 3 0 3509.53 3836.41 104.22 o 6 3 0 5994.42 6466.64 82.06 o 7 3 0 3245.77 3568.63 83.69 o 8 3 0 805.29 770.75 23.71 o 9 3 0 7.58 -9.72 12.34 o 10 3 0 44.57 32.18 11.19 o 0 4 0 294.36 273.82 42.73 o 1 4 0 634.33 595.30 16.13 o 2 4 0 528.34 526.37 17.47 o 3 4 0 1054.55 998.69 57.29 o 4 4 0 1548.41 1590.93 40.33 o 5 4 0 519.77 534.19 28.06 o 6 4 0 86.49 97.08 15.36 o 7 4 0 1083.81 1054.74 26.05 o 8 4 0 822.97 875.51 24.54 o 9 4 0 507.34 534.52 29.73 o 10 4 0 238.30 234.67 24.03 o 1 5 0 3440.23 3259.48 33.39 o 2 5 0 70.84 85.74 7.10 o 3 5 0 3494.63 3696.37 99.86 o 4 5 0 1699.33 1796.14 42.86 o 5 5 0 333.87 326.35 22.97 o 6 5 0 1624.28 1777.93 60.16 o 7 5 0 499.57 498.46 21.18 o 8 5 0 28.89 29.78 13.75 o 9 5 0 231.03 208.30 20.82 o 10 5 0 29.48 41.02 14.83 o 0 6 0 58.36 98.87 15.04 o 1 6 0 3536.92 3404.69 41.47 o 2 6 0 83.72 78.89 8.21 o 3 6 0 110.74 159.46 29.36 o 4 6 0 2094.05 2360.59 96.83 o 5 6 0 36.56 6.00 28.49 o 6 6 0 303.79 266.40 28.59 o 7 6 0 583.66 625.17 27.85 o 8 6 0 95.65 104.59 15.80 o 9 6 0 34.86 43.32 22.47 o 10 6 0 18.43 14.83 11.51 o 1 7 0 665.94 719.83 22.55 o 2 7 0 418.30 428.69 23.99 o 3 7 0 407.84 435.43 43.87 o 4 7 0 363.24 336.99 45.78 o 5 7 0 204.44 191.68 40.49 o 6 7 0 44.29 49.70 14.58 o 7 7 0 613.08 636.79 36.36 o 8 7 0 58.27 48.26 15.98 o 9 7 0 215.60 238.89 30.40 o 10 7 0 0.44 0.87 8.53 o 0 8 0 3757.95 4288.68 101.74 o 1 8 0 15.05 20.14 8.01 o 2 8 0 272.73 286.39 22.22 o 3 8 0 405.93 477.40 49.55 o 4 8 0 388.10 426.21 51.89 o 5 8 0 831.85 943.84 74.87 o 6 8 0 1035.32 1060.03 38.00 o 7 8 0 37.37 26.78 15.90 o 8 8 0 340.02 287.18 36.90 o 9 8 0 26.25 22.77 18.00 o 1 9 0 6.62 8.28 11.18 o 2 9 0 3.02 3.30 10.79 o 3 9 0 38.82 62.20 27.69 o 4 9 0 13.58 13.21 27.30 o 5 9 0 525.14 533.09 35.65 o 6 9 0 239.21 256.97 29.38 o 7 9 0 422.32 400.47 44.51 o 8 9 0 22.32 58.99 27.28 o 9 9 0 67.74 70.07 18.28 o 0 10 0 1621.49 1628.30 74.69 o 1 10 0 1789.56 1869.06 57.44 o 2 10 0 346.21 415.16 46.56 o 3 10 0 20.15 32.56 26.91 o 4 10 0 15.14 12.94 16.34 o 5 10 0 1.97 0.13 13.03 o 6 10 0 34.36 28.97 17.11 o 7 10 0 68.12 49.71 17.31 o 8 10 0 32.20 35.52 22.21 o 9 10 0 60.50 58.82 14.18 o 1 11 0 315.17 301.86 26.41 o 2 11 0 9.51 19.86 23.62 o 3 11 0 1522.29 1615.72 44.24 o 4 11 0 1114.45 1136.53 39.43 o 5 11 0 517.75 506.50 33.04 o 6 11 0 69.32 82.89 19.34 o 7 11 0 10.25 -22.08 28.63 o 8 11 0 46.68 54.25 19.40 o 0 12 0 33.41 36.96 13.73 o 1 12 0 366.29 377.35 39.46 o 2 12 0 41.14 50.38 13.57 o 3 12 0 82.94 62.02 15.65 o 4 12 0 504.99 499.72 32.16 o 5 12 0 56.53 73.34 19.74 o 6 12 0 163.06 195.19 23.09 o 7 12 0 78.79 65.60 25.36 o 8 12 0 32.50 34.72 14.07 o 1 13 0 190.25 201.34 19.54 o 2 13 0 34.81 57.14 18.96 o 3 13 0 712.45 727.88 58.90 o 4 13 0 495.87 547.54 34.31 o 5 13 0 324.80 362.72 28.20 o 6 13 0 764.48 747.99 32.69 o 7 13 0 231.44 222.02 26.24 o 0 14 0 223.95 244.73 38.22 o 1 14 0 53.40 68.74 21.25 o 2 14 0 963.29 983.28 44.53 o 3 14 0 434.39 467.35 32.68 o 4 14 0 245.26 233.51 25.15 o 5 14 0 4.02 1.05 14.14 o 6 14 0 143.15 152.49 26.55 o 1 15 0 191.36 206.65 26.68 o 2 15 0 160.73 196.17 25.96 o 3 15 0 176.13 219.18 24.38 o 4 15 0 50.96 70.71 16.67 o 5 15 0 114.49 110.04 25.21 o 6 15 0 197.40 202.04 21.39 o 0 16 0 212.92 245.86 36.09 o 1 16 0 428.70 480.79 30.78 o 2 16 0 324.46 352.07 66.50 o 3 16 0 60.86 63.54 34.30 o 4 16 0 52.70 42.19 11.64 o 5 16 0 5.30 11.63 13.04 o 1 17 0 108.50 122.40 16.78 o 2 17 0 187.89 252.77 19.01 o 3 17 0 210.45 221.74 20.69 o 0 18 0 543.28 615.39 30.94 o -11 1 1 28.24 30.87 8.51 o -10 1 1 100.16 136.61 28.73 o -9 1 1 190.80 191.30 17.59 o -8 1 1 151.55 160.66 18.68 o -7 1 1 14.40 17.92 20.83 o -6 1 1 3.13 7.77 15.63 o -5 1 1 2296.58 2335.92 95.59 o -4 1 1 3103.27 3448.08 43.03 o -3 1 1 1948.05 2026.77 54.49 o -2 1 1 483.56 443.43 32.99 o -1 1 1 210.63 213.13 21.83 o 0 1 1 2650.67 2458.59 53.84 o 1 1 1 5767.78 5385.00 71.07 o 2 1 1 2020.57 1883.04 56.64 o 3 1 1 930.07 893.71 30.24 o 4 1 1 37.19 58.65 13.19 o 5 1 1 2.83 2.55 9.05 o 6 1 1 323.61 330.26 26.96 o 7 1 1 57.91 66.59 15.47 o 8 1 1 429.06 401.65 19.25 o 9 1 1 4.68 12.15 10.76 o 10 1 1 2.68 6.51 7.37 o -11 2 1 36.45 44.07 8.72 o -10 2 1 216.42 173.28 27.97 o -9 2 1 78.85 92.67 14.66 o -8 2 1 4.95 9.77 13.30 o -7 2 1 595.90 639.43 37.17 o -6 2 1 386.55 431.40 28.39 o -5 2 1 1663.93 1822.45 39.20 o -4 2 1 348.59 263.88 16.03 o -3 2 1 50.70 39.34 9.57 o -2 2 1 7102.83 6813.93 156.56 o -1 2 1 76.90 89.74 29.17 o 0 2 1 213.41 195.68 14.74 o 1 2 1 5231.09 4924.57 176.89 o 2 2 1 6376.62 6062.75 112.89 o 3 2 1 991.53 999.50 34.24 o 4 2 1 1540.08 1545.09 39.22 o 5 2 1 1387.00 1422.13 43.46 o 6 2 1 158.38 177.55 21.66 o 7 2 1 141.28 148.95 14.55 o 8 2 1 218.15 194.63 16.73 o 9 2 1 13.68 17.36 12.56 o 10 2 1 2.75 10.62 15.53 o -10 3 1 58.82 41.03 19.84 o -9 3 1 178.89 187.53 18.97 o -8 3 1 770.69 770.96 26.84 o -7 3 1 285.21 267.37 39.38 o -6 3 1 245.57 200.78 25.81 o -5 3 1 1669.99 1672.10 45.38 o -4 3 1 2941.35 3262.90 56.75 o -3 3 1 516.66 480.28 28.31 o -2 3 1 195.03 179.61 14.21 o -1 3 1 1506.16 1284.47 99.83 o 0 3 1 4776.23 4483.03 82.31 o 1 3 1 902.54 811.84 56.70 o 2 3 1 206.51 153.58 12.86 o 3 3 1 282.51 260.67 15.72 o 4 3 1 1072.94 1052.50 32.83 o 5 3 1 1416.11 1415.75 43.55 o 6 3 1 161.59 146.32 17.59 o 7 3 1 17.69 26.56 11.19 o 8 3 1 228.37 218.06 15.10 o 9 3 1 1506.44 1579.67 38.12 o 10 3 1 121.48 124.88 19.61 o -10 4 1 21.54 -1.31 16.68 o -9 4 1 2036.91 2101.34 57.56 o -8 4 1 66.01 57.37 12.39 o -7 4 1 891.62 927.70 41.18 o -6 4 1 213.18 237.65 19.73 o -5 4 1 2105.91 2161.23 48.19 o -4 4 1 4680.55 4572.63 92.90 o -3 4 1 89.64 80.59 15.90 o -2 4 1 780.06 647.33 16.51 o -1 4 1 456.05 409.69 11.39 o 0 4 1 1251.35 1220.10 29.09 o 1 4 1 905.37 901.14 56.32 o 2 4 1 158.40 221.80 21.53 o 3 4 1 2525.37 2661.21 79.88 o 4 4 1 569.55 536.04 24.02 o 5 4 1 828.80 819.73 33.72 o 6 4 1 1176.18 1228.10 37.13 o 7 4 1 1630.32 1665.38 46.39 o 8 4 1 137.03 140.22 18.38 o 9 4 1 97.28 83.01 26.57 o 10 4 1 6.12 3.25 13.29 o -10 5 1 81.26 78.53 12.12 o -9 5 1 239.87 289.22 23.86 o -8 5 1 225.34 254.69 20.64 o -7 5 1 793.98 834.37 34.78 o -6 5 1 299.92 309.13 21.45 o -5 5 1 140.06 103.45 15.89 o -4 5 1 284.58 283.69 19.25 o -3 5 1 2590.54 2630.35 77.07 o -2 5 1 4315.73 4233.81 56.30 o -1 5 1 320.32 393.75 12.33 o 0 5 1 642.72 644.65 19.12 o 1 5 1 2903.96 2868.32 41.33 o 2 5 1 126.07 110.40 17.45 o 3 5 1 572.89 451.67 39.04 o 4 5 1 1597.91 1684.80 77.98 o 5 5 1 162.06 191.73 35.97 o 6 5 1 24.87 11.30 26.17 o 7 5 1 11.20 11.80 13.52 o 8 5 1 1049.21 1018.09 43.59 o 9 5 1 1066.90 1059.34 55.55 o 10 5 1 48.47 54.87 14.35 o -10 6 1 145.88 142.48 17.09 o -9 6 1 232.04 233.86 21.29 o -8 6 1 94.89 86.80 15.46 o -7 6 1 1020.21 1031.06 34.31 o -6 6 1 1589.68 1629.34 57.92 o -5 6 1 1205.63 1227.93 41.93 o -4 6 1 2730.09 2546.02 52.31 o -3 6 1 2262.15 1923.99 48.96 o -2 6 1 582.10 687.45 21.87 o -1 6 1 95.78 83.03 7.64 o 0 6 1 665.64 601.76 20.89 o 1 6 1 1048.35 1057.55 39.49 o 2 6 1 4.39 5.87 7.82 o 3 6 1 615.94 551.17 46.45 o 4 6 1 3415.21 3405.24 114.80 o 5 6 1 910.47 882.93 67.86 o 6 6 1 670.77 696.67 64.11 o 7 6 1 614.63 678.44 38.04 o 8 6 1 351.80 402.57 40.30 o 9 6 1 43.81 29.13 23.49 o 10 6 1 161.94 167.46 17.59 o -10 7 1 392.87 325.39 21.14 o -9 7 1 337.61 359.63 22.70 o -8 7 1 2028.93 2106.96 62.60 o -7 7 1 955.18 995.98 33.93 o -6 7 1 631.52 703.41 40.28 o -5 7 1 1352.06 1313.11 85.78 o -4 7 1 38.63 14.22 25.45 o -3 7 1 954.11 1110.26 64.54 o -2 7 1 30.85 43.16 8.83 o -1 7 1 100.14 102.14 10.27 o 0 7 1 9191.95 9594.81 178.82 o 1 7 1 3653.87 3660.26 94.52 o 2 7 1 2159.12 1881.47 76.74 o 3 7 1 3425.04 3450.40 112.86 o 4 7 1 1372.74 1396.78 80.67 o 5 7 1 30.25 33.30 29.36 o 6 7 1 88.23 83.92 19.69 o 7 7 1 11.61 13.80 17.68 o 8 7 1 778.79 768.69 55.07 o 9 7 1 70.36 76.37 23.86 o -9 8 1 11.24 11.49 17.34 o -8 8 1 8.43 6.44 20.51 o -7 8 1 260.93 249.91 19.33 o -6 8 1 262.61 272.69 17.55 o -5 8 1 513.37 556.85 62.33 o -4 8 1 3611.32 3818.51 133.89 o -3 8 1 2820.72 2930.89 108.07 o -2 8 1 1108.90 1057.19 31.61 o -1 8 1 342.94 267.92 16.50 o 0 8 1 2924.55 2880.99 59.36 o 1 8 1 3885.37 4241.63 72.07 o 2 8 1 403.82 373.06 41.47 o 3 8 1 2220.21 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2442.77 2732.11 98.11 o 0 10 1 1134.07 1119.84 36.02 o 1 10 1 216.29 295.44 40.39 o 2 10 1 36.21 39.20 25.00 o 3 10 1 107.19 117.87 35.22 o 4 10 1 156.68 174.85 18.73 o 5 10 1 2054.11 2012.85 53.40 o 6 10 1 2945.13 2684.65 193.62 o 7 10 1 890.13 841.52 98.45 o 8 10 1 342.13 233.34 95.12 o -8 11 1 512.81 492.98 35.96 o -7 11 1 1560.96 1591.02 70.29 o -6 11 1 909.06 803.87 58.28 o -5 11 1 130.98 162.78 25.44 o -4 11 1 1275.67 1285.07 43.63 o -3 11 1 383.60 418.94 31.01 o -2 11 1 254.05 307.57 27.27 o -1 11 1 153.25 139.97 28.44 o 0 11 1 324.67 287.46 26.69 o 1 11 1 771.31 782.74 61.15 o 2 11 1 2608.93 2730.07 117.08 o 3 11 1 959.80 1059.99 37.07 o 4 11 1 75.81 94.37 18.41 o 5 11 1 314.61 317.96 33.83 o 6 11 1 86.76 85.37 21.68 o 7 11 1 35.00 23.73 19.06 o 8 11 1 188.74 184.28 24.04 o -8 12 1 63.49 74.07 17.08 o -7 12 1 215.27 206.87 30.59 o -6 12 1 281.72 286.32 40.69 o -5 12 1 70.42 106.93 34.17 o -4 12 1 416.07 451.28 26.49 o -3 12 1 5080.19 5274.33 79.53 o -2 12 1 998.84 1009.66 39.95 o -1 12 1 154.07 174.54 16.79 o 0 12 1 87.67 88.92 13.64 o 1 12 1 467.78 497.71 20.33 o 2 12 1 361.90 316.18 29.19 o 3 12 1 12.96 16.88 13.80 o 4 12 1 86.36 106.10 22.23 o 5 12 1 46.02 44.75 20.23 o 6 12 1 729.69 770.24 37.10 o 7 12 1 826.66 680.04 72.79 o -7 13 1 332.44 361.01 31.26 o -6 13 1 375.31 371.08 40.83 o -5 13 1 162.32 170.12 37.49 o -4 13 1 8.62 20.30 16.81 o -3 13 1 1161.37 1175.95 87.66 o -2 13 1 207.34 167.73 47.01 o -1 13 1 938.91 988.58 106.62 o 0 13 1 1040.95 1099.66 58.45 o 1 13 1 821.93 848.35 34.50 o 2 13 1 1818.89 1801.86 49.25 o 3 13 1 774.25 763.35 61.46 o 4 13 1 29.77 32.66 20.07 o 5 13 1 833.29 839.79 39.75 o 6 13 1 287.20 306.63 23.01 o 7 13 1 12.57 17.08 16.48 o -7 14 1 16.09 7.75 12.13 o -6 14 1 8.93 11.82 20.75 o -5 14 1 32.07 64.30 32.27 o -4 14 1 27.75 35.27 34.85 o -3 14 1 733.55 744.70 38.79 o -2 14 1 1494.93 1583.55 53.63 o -1 14 1 20.50 19.61 15.03 o 0 14 1 52.69 74.24 16.67 o 1 14 1 196.40 209.20 25.75 o 2 14 1 350.26 368.27 30.38 o 3 14 1 255.71 272.19 29.43 o 4 14 1 38.16 43.28 19.32 o 5 14 1 48.91 40.56 15.83 o 6 14 1 91.43 84.41 12.68 o -6 15 1 6.74 6.14 14.36 o -5 15 1 190.65 159.80 28.32 o -4 15 1 409.26 404.69 43.39 o -3 15 1 28.72 27.66 17.37 o -2 15 1 56.71 34.97 18.52 o -1 15 1 57.69 64.69 16.12 o 0 15 1 1087.14 1125.40 59.75 o 1 15 1 349.84 395.19 31.84 o 2 15 1 237.82 249.69 26.52 o 3 15 1 15.12 26.36 30.99 o 4 15 1 12.70 22.98 15.06 o 5 15 1 183.20 192.71 17.24 o -5 16 1 18.07 30.66 15.61 o -4 16 1 177.59 199.09 29.17 o -3 16 1 42.62 27.25 25.27 o -2 16 1 55.90 72.71 17.22 o -1 16 1 41.65 72.53 24.39 o 0 16 1 2.60 8.38 17.55 o 1 16 1 198.59 199.24 19.05 o 2 16 1 12.72 -0.04 15.70 o 3 16 1 13.60 18.00 14.15 o 4 16 1 4.83 -10.47 10.47 o -3 17 1 33.02 54.68 20.04 o -2 17 1 149.68 148.65 19.55 o -1 17 1 1.59 -4.50 12.10 o 0 17 1 1.62 12.15 16.05 o 1 17 1 3.25 6.65 12.73 o 2 17 1 217.36 225.49 17.87 o 3 17 1 67.97 52.95 10.44 o 0 18 1 37.29 32.50 7.98 o -11 0 2 1.66 -3.67 14.25 o -10 0 2 999.35 1123.45 60.48 o -9 0 2 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