#------------------------------------------------------------------------------ #$Date: 2018-01-26 10:17:45 +0200 (Fri, 26 Jan 2018) $ #$Revision: 205709 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/09/2020989.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_2020989 _cell_angle_alpha 90.000 _cell_angle_beta 105.644 _cell_angle_gamma 90.000 _cell_length_a 8.9076 _cell_length_b 25.5878 _cell_length_c 13.6411 _exptl_crystal_F_000 1448.00 _reflns_d_resolution_high 0.7785 _cod_data_source_file fn3249pbu_ndsasup3.hkl _cod_data_source_block pbu_ndsa _shelx_title ' pbu_ndsa_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 335.89 _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 53138.33 48719.54 1234.48 o 4 0 0 237.80 286.14 11.11 o 6 0 0 1066.03 1039.52 30.97 o 8 0 0 318.89 355.22 23.99 o 10 0 0 81.91 48.61 47.64 o 1 1 0 41.29 42.63 2.36 o 2 1 0 30918.37 29024.94 329.91 o 3 1 0 508.70 453.95 11.66 o 4 1 0 35.07 15.56 3.86 o 5 1 0 336.94 330.53 10.87 o 6 1 0 5.11 2.37 6.14 o 7 1 0 151.16 143.65 9.56 o 8 1 0 56.27 67.51 10.09 o 9 1 0 154.06 185.31 16.32 o 10 1 0 457.29 487.10 34.49 o 1 2 0 517.95 494.68 9.43 o 2 2 0 7586.40 7475.06 86.99 o 3 2 0 88.24 66.44 5.21 o 4 2 0 3175.99 2853.80 41.29 o 5 2 0 68.20 53.72 5.54 o 6 2 0 27.20 23.43 5.76 o 7 2 0 254.84 234.79 12.56 o 8 2 0 3121.10 2987.56 51.15 o 9 2 0 16.32 16.55 16.27 o 10 2 0 705.48 612.76 35.36 o 1 3 0 85.24 78.01 2.61 o 2 3 0 972.65 854.21 17.33 o 3 3 0 50.38 37.35 4.49 o 4 3 0 6244.88 6359.97 86.17 o 5 3 0 189.47 180.70 8.48 o 6 3 0 2104.85 2075.03 27.38 o 7 3 0 828.98 789.99 18.07 o 8 3 0 1804.78 1798.06 48.56 o 9 3 0 6.34 23.94 20.48 o 10 3 0 191.45 207.93 27.34 o 0 4 0 625.68 584.99 9.48 o 1 4 0 603.51 557.10 7.13 o 2 4 0 12066.31 12110.37 139.99 o 3 4 0 18.37 18.47 3.36 o 4 4 0 7.94 5.83 7.30 o 5 4 0 2007.20 2012.23 50.90 o 6 4 0 638.94 661.08 19.44 o 7 4 0 2928.39 2931.38 85.22 o 8 4 0 17.99 14.45 14.20 o 9 4 0 18.86 44.86 20.52 o 10 4 0 578.40 655.66 45.93 o 1 5 0 171.22 149.69 3.99 o 2 5 0 2277.44 2120.33 28.54 o 3 5 0 47.53 38.02 3.28 o 4 5 0 683.64 760.78 21.13 o 5 5 0 23.24 19.27 7.79 o 6 5 0 455.39 485.30 18.61 o 7 5 0 79.18 71.63 14.28 o 8 5 0 142.15 110.12 15.40 o 9 5 0 776.21 845.38 61.78 o 10 5 0 1.45 12.13 30.14 o 0 6 0 40232.22 39287.29 578.04 o 1 6 0 776.28 732.72 8.81 o 2 6 0 3505.77 3451.02 42.65 o 3 6 0 826.35 841.84 13.32 o 4 6 0 6523.13 6896.01 96.88 o 5 6 0 75.65 75.51 9.20 o 6 6 0 1733.59 1760.98 29.76 o 7 6 0 55.69 39.51 13.12 o 8 6 0 75.14 83.80 16.62 o 9 6 0 0.39 -14.87 22.17 o 10 6 0 77.15 139.05 29.56 o 1 7 0 301.06 290.03 6.12 o 2 7 0 2142.11 1753.16 21.70 o 3 7 0 1395.06 1306.05 18.61 o 4 7 0 1865.02 2240.45 33.69 o 5 7 0 1899.09 1940.65 36.84 o 6 7 0 105.40 133.98 11.74 o 7 7 0 1.21 1.55 13.38 o 8 7 0 602.12 573.51 27.56 o 9 7 0 183.59 185.66 35.00 o 10 7 0 185.05 221.20 31.85 o 0 8 0 30562.55 31721.85 364.00 o 1 8 0 562.28 500.49 8.29 o 2 8 0 832.93 806.55 11.66 o 3 8 0 701.85 573.50 15.13 o 4 8 0 16642.05 18641.49 173.20 o 5 8 0 60.55 70.10 9.16 o 6 8 0 817.07 723.57 22.36 o 7 8 0 637.26 620.59 29.11 o 8 8 0 787.10 717.71 29.67 o 9 8 0 1.29 -15.92 20.06 o 10 8 0 24.55 28.25 31.37 o 1 9 0 1058.02 1073.83 13.41 o 2 9 0 5079.28 4909.63 42.44 o 3 9 0 18.22 6.94 4.25 o 4 9 0 991.91 988.97 17.82 o 5 9 0 192.74 160.99 12.24 o 6 9 0 381.68 397.79 20.10 o 7 9 0 2526.66 2436.43 47.68 o 8 9 0 130.55 112.54 18.19 o 9 9 0 135.72 112.36 24.65 o 10 9 0 92.30 105.76 34.44 o 0 10 0 485.82 607.04 13.01 o 1 10 0 43.82 30.25 3.96 o 2 10 0 594.94 500.26 9.41 o 3 10 0 45.87 66.93 5.12 o 4 10 0 94.82 152.06 7.72 o 5 10 0 1720.48 1656.56 26.17 o 6 10 0 10.34 14.70 11.12 o 7 10 0 1132.05 1168.15 30.35 o 8 10 0 1318.57 1199.71 33.61 o 9 10 0 1.57 -4.42 21.18 o 10 10 0 90.26 99.15 31.95 o 1 11 0 3200.21 3215.52 31.59 o 2 11 0 1442.78 1488.82 17.35 o 3 11 0 322.27 316.37 10.24 o 4 11 0 2656.41 2969.67 42.15 o 5 11 0 1722.00 1780.90 30.31 o 6 11 0 131.65 113.15 11.71 o 7 11 0 619.97 663.36 26.41 o 8 11 0 241.65 204.25 19.76 o 9 11 0 697.90 810.43 37.85 o 10 11 0 0.28 -5.72 28.71 o 0 12 0 2847.81 2691.58 35.73 o 1 12 0 724.53 652.18 11.12 o 2 12 0 491.13 582.80 11.50 o 3 12 0 148.54 127.94 8.61 o 4 12 0 3285.52 3271.08 45.94 o 5 12 0 322.49 274.19 11.28 o 6 12 0 1808.99 1896.86 32.50 o 7 12 0 3644.98 3529.16 54.51 o 8 12 0 158.59 175.94 20.35 o 9 12 0 9.68 5.15 23.38 o 10 12 0 74.82 52.80 32.98 o 1 13 0 511.05 505.08 10.13 o 2 13 0 89.38 131.60 6.68 o 3 13 0 234.16 216.06 9.38 o 4 13 0 218.44 256.86 13.08 o 5 13 0 2.59 4.66 7.13 o 6 13 0 1296.32 1223.44 27.06 o 7 13 0 243.13 209.09 18.70 o 8 13 0 887.61 807.05 34.93 o 9 13 0 46.99 31.41 25.26 o 10 13 0 85.77 85.81 37.14 o 0 14 0 89.54 119.40 8.58 o 1 14 0 2926.82 2818.47 27.36 o 2 14 0 371.72 363.45 11.48 o 3 14 0 489.69 410.22 12.01 o 4 14 0 864.51 810.20 15.97 o 5 14 0 1.17 5.24 7.76 o 6 14 0 1560.31 1432.41 43.57 o 7 14 0 69.31 52.90 14.82 o 8 14 0 297.58 259.52 23.34 o 9 14 0 6.97 69.58 28.20 o 1 15 0 51.91 53.02 5.41 o 2 15 0 132.26 88.28 6.89 o 3 15 0 1.90 -0.85 6.57 o 4 15 0 2863.22 2781.86 31.93 o 5 15 0 765.12 708.23 17.49 o 6 15 0 580.74 510.73 27.44 o 7 15 0 148.46 126.30 17.06 o 8 15 0 114.33 164.09 23.84 o 9 15 0 0.54 36.11 30.51 o 0 16 0 5211.85 5375.33 66.54 o 1 16 0 420.74 423.55 11.43 o 2 16 0 3535.61 3454.94 33.45 o 3 16 0 68.11 106.85 8.66 o 4 16 0 237.74 221.65 11.54 o 5 16 0 264.79 260.67 14.50 o 6 16 0 139.18 93.75 13.19 o 7 16 0 56.35 75.84 24.64 o 8 16 0 791.30 832.74 44.89 o 9 16 0 5.40 25.66 32.64 o 1 17 0 406.18 396.01 11.98 o 2 17 0 98.19 122.57 7.90 o 3 17 0 437.89 452.33 14.71 o 4 17 0 698.97 658.14 17.40 o 5 17 0 0.50 -8.49 10.06 o 6 17 0 350.81 317.98 18.57 o 7 17 0 21.47 -2.08 20.40 o 8 17 0 50.16 57.85 27.95 o 9 17 0 255.61 295.95 43.97 o 0 18 0 2694.56 3093.48 44.97 o 1 18 0 23.94 11.14 6.73 o 2 18 0 1299.95 1229.08 19.20 o 3 18 0 176.28 202.47 10.38 o 4 18 0 926.32 921.38 27.65 o 5 18 0 125.78 120.74 15.33 o 6 18 0 1986.70 1950.48 37.10 o 7 18 0 59.54 108.75 24.19 o 8 18 0 129.94 155.92 28.19 o 9 18 0 31.29 43.08 61.60 o 1 19 0 790.64 845.49 16.57 o 2 19 0 2338.55 2382.56 29.28 o 3 19 0 364.63 373.77 15.15 o 4 19 0 384.05 387.92 16.82 o 5 19 0 3.72 -10.68 12.43 o 6 19 0 837.29 818.72 30.09 o 7 19 0 1.60 35.33 22.80 o 8 19 0 1215.80 1177.77 47.95 o 0 20 0 6.95 31.27 11.55 o 1 20 0 536.62 525.41 15.24 o 2 20 0 44.37 71.88 9.45 o 3 20 0 1443.77 1378.85 24.82 o 4 20 0 178.61 163.62 11.94 o 5 20 0 7.31 0.46 13.91 o 6 20 0 11.93 21.80 18.04 o 7 20 0 555.90 605.23 35.78 o 8 20 0 21.84 19.21 29.09 o 1 21 0 126.37 112.55 9.93 o 2 21 0 445.50 468.63 16.85 o 3 21 0 30.44 14.87 10.37 o 4 21 0 8.62 -9.45 11.35 o 5 21 0 462.52 441.33 20.56 o 6 21 0 15.71 -9.70 18.80 o 7 21 0 65.15 94.59 22.95 o 8 21 0 176.81 181.97 29.98 o 0 22 0 4345.71 4402.71 63.46 o 1 22 0 103.49 107.63 10.87 o 2 22 0 426.79 482.98 22.33 o 3 22 0 2433.56 2379.65 32.52 o 4 22 0 27.09 -11.55 11.55 o 5 22 0 148.72 120.89 15.13 o 6 22 0 105.84 118.24 19.44 o 7 22 0 32.45 30.85 24.16 o 8 22 0 283.77 291.37 33.70 o 1 23 0 204.98 201.05 13.46 o 2 23 0 1275.17 1300.07 24.56 o 3 23 0 13.48 13.36 11.63 o 4 23 0 0.95 -1.75 12.93 o 5 23 0 52.05 40.75 15.90 o 6 23 0 42.62 50.96 23.05 o 7 23 0 124.81 142.69 27.18 o 0 24 0 37.61 48.13 17.22 o 1 24 0 87.14 96.63 12.40 o 2 24 0 15.92 30.53 12.62 o 3 24 0 25.87 14.41 13.10 o 4 24 0 1286.75 1354.08 29.41 o 5 24 0 39.73 23.79 17.33 o 6 24 0 360.23 435.41 27.24 o 7 24 0 26.08 -18.96 29.19 o 1 25 0 187.54 201.39 14.54 o 2 25 0 3206.75 3296.55 40.44 o 3 25 0 327.67 338.94 17.65 o 4 25 0 120.59 84.69 19.94 o 5 25 0 318.94 307.11 24.30 o 6 25 0 356.43 356.98 27.82 o 7 25 0 202.10 139.15 60.67 o 0 26 0 317.56 257.47 22.30 o 1 26 0 63.54 94.00 14.18 o 2 26 0 3521.65 3559.17 45.87 o 3 26 0 1675.63 1667.95 32.58 o 4 26 0 235.91 242.44 19.95 o 5 26 0 160.99 171.54 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112822.98 106539.51 2722.88 o 3 0 1 810.68 943.11 37.93 o 5 0 1 928.06 1080.23 25.01 o 7 0 1 33.27 22.56 12.50 o 9 0 1 15.72 10.64 18.26 o -11 1 1 11.79 37.96 47.05 o -10 1 1 2.59 20.11 22.73 o -9 1 1 286.65 290.88 21.59 o -8 1 1 1059.93 1051.73 21.26 o -7 1 1 1203.63 1222.71 19.56 o -6 1 1 8.42 9.66 6.13 o -5 1 1 192.96 222.71 8.95 o -4 1 1 665.92 613.77 11.42 o -3 1 1 1.79 29.04 3.05 o -2 1 1 903.93 807.82 11.28 o -1 1 1 116.86 192.79 3.96 o 1 1 1 2373.14 2275.79 27.70 o 2 1 1 258.01 220.40 5.74 o 3 1 1 13549.40 14405.41 214.41 o 4 1 1 1074.72 1067.96 20.25 o 5 1 1 778.77 826.55 15.35 o 6 1 1 946.63 904.19 19.53 o 7 1 1 124.56 119.23 10.68 o 8 1 1 382.36 346.75 17.80 o 9 1 1 27.67 35.44 12.66 o 10 1 1 76.95 130.83 25.17 o -11 2 1 395.54 351.88 52.53 o -10 2 1 175.88 204.73 21.60 o -9 2 1 12.99 -15.17 15.17 o -8 2 1 420.97 404.78 22.95 o -7 2 1 4257.58 4271.03 67.91 o -6 2 1 1026.71 946.36 19.03 o -5 2 1 380.39 439.31 13.63 o -4 2 1 163.17 137.44 8.22 o -3 2 1 5477.26 5281.17 58.27 o 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22.51 -16.05 35.04 o -10 4 1 679.34 684.06 37.95 o -9 4 1 55.59 54.41 17.74 o -8 4 1 702.66 737.24 29.69 o -7 4 1 1670.97 1656.63 48.14 o -6 4 1 1608.60 1590.66 42.42 o -5 4 1 2618.51 2589.46 42.62 o -4 4 1 1429.35 1424.40 22.94 o -3 4 1 1.04 14.31 3.67 o -2 4 1 240.16 237.29 6.34 o -1 4 1 194.36 270.57 4.83 o 0 4 1 573.77 550.95 6.76 o 1 4 1 25209.09 23905.18 193.25 o 2 4 1 57.84 69.70 3.98 o 3 4 1 5703.34 5607.50 69.63 o 4 4 1 14.23 15.22 4.99 o 5 4 1 6894.31 6859.26 84.19 o 6 4 1 362.45 342.62 12.23 o 7 4 1 2181.28 1984.73 32.93 o 8 4 1 1124.59 1108.18 37.95 o 9 4 1 580.49 605.39 60.68 o 10 4 1 32.26 18.71 28.97 o -11 5 1 267.43 289.10 38.76 o -10 5 1 28.93 -19.30 31.29 o -9 5 1 164.52 197.41 21.13 o -8 5 1 2329.57 2408.77 40.90 o -7 5 1 1127.81 1035.81 28.49 o -6 5 1 432.09 380.68 18.15 o -5 5 1 16.04 6.76 9.42 o -4 5 1 340.90 348.64 12.03 o -3 5 1 1178.52 1305.42 17.48 o -2 5 1 1136.55 1081.65 13.96 o -1 5 1 28359.75 27425.93 202.49 o 0 5 1 0.01 0.99 1.95 o 1 5 1 36.07 34.93 3.35 o 2 5 1 5.84 4.08 2.97 o 3 5 1 164.40 130.43 7.59 o 4 5 1 554.62 578.53 12.15 o 5 5 1 87.13 68.92 7.49 o 6 5 1 132.77 151.42 12.72 o 7 5 1 58.21 33.06 11.08 o 8 5 1 90.29 105.00 19.68 o 9 5 1 55.02 102.46 24.66 o 10 5 1 584.89 628.68 60.01 o -10 6 1 183.70 166.46 34.88 o -9 6 1 321.90 344.29 27.89 o -8 6 1 390.77 365.94 22.82 o -7 6 1 3056.68 3100.99 53.60 o -6 6 1 125.55 116.66 12.11 o -5 6 1 61.88 76.27 8.64 o -4 6 1 426.41 403.33 12.75 o -3 6 1 4685.49 4802.23 51.20 o -2 6 1 892.99 888.86 10.25 o -1 6 1 48730.14 47728.51 543.67 o 0 6 1 1527.57 1465.80 14.32 o 1 6 1 46638.07 44287.91 399.19 o 2 6 1 383.71 316.87 7.46 o 3 6 1 10297.72 10251.95 96.89 o 4 6 1 456.98 449.48 10.92 o 5 6 1 451.71 414.19 15.36 o 6 6 1 237.16 263.22 15.24 o 7 6 1 93.12 63.26 15.41 o 8 6 1 54.05 77.51 20.00 o 9 6 1 84.40 96.90 24.28 o 10 6 1 5.14 91.95 36.09 o -10 7 1 214.08 221.02 30.91 o -9 7 1 304.46 452.36 28.10 o -8 7 1 448.27 437.73 22.53 o -7 7 1 51.64 45.18 16.27 o -6 7 1 86.94 104.31 11.65 o -5 7 1 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