#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:21:49 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181031 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/11/2211194.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_2211194_Fobs loop_ _publ_author_name 'Atwell, Graham' 'Boyd, Peter D.W.' 'Denny, William A.' 'Yang, Shangjin' _publ_section_title ; 2-[Bis(2-bromoethyl)amino]-N-(2-hydroxyethyl)-3,5-dinitrobenzamide ; _journal_coeditor_code SG2073 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o5080 _journal_page_last o5082 _journal_volume 62 _journal_year 2006 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.2950 _cell_length_b 9.9641 _cell_length_c 19.1575 _exptl_crystal_F_000 960.00 _reflns_d_resolution_high 0.7989 _cod_data_source_file sg2073Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' gya61 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 225.39 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -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 10318.05 10229.88 170.77 o 4 0 0 7353.63 7736.44 421.89 o 6 0 0 9088.90 9322.79 230.32 o 8 0 0 36.37 45.15 11.32 o 10 0 0 2541.76 2350.68 69.23 o 1 1 0 2724.54 2821.59 43.46 o 2 1 0 17740.57 18062.50 255.11 o 3 1 0 1166.31 1112.87 22.27 o 4 1 0 7191.09 6858.37 76.23 o 5 1 0 2958.03 2877.86 38.51 o 6 1 0 5082.10 5034.80 64.05 o 7 1 0 48.13 67.96 7.95 o 8 1 0 1067.66 1054.98 16.75 o 9 1 0 1993.03 1976.65 30.21 o 10 1 0 1069.20 1052.87 27.70 o 11 1 0 2184.51 2114.92 45.71 o 0 2 0 4419.41 4882.64 88.17 o 1 2 0 2652.67 2708.58 33.28 o 2 2 0 8411.41 8793.93 113.10 o 3 2 0 7078.96 7187.36 133.60 o 4 2 0 9121.93 9155.94 132.26 o 5 2 0 6892.94 6811.97 100.17 o 6 2 0 4455.37 4297.05 57.25 o 7 2 0 1895.36 1824.97 49.71 o 8 2 0 371.77 378.25 11.85 o 9 2 0 2406.67 2307.40 33.20 o 10 2 0 317.48 311.60 11.70 o 11 2 0 1850.97 1784.22 40.48 o 1 3 0 125.98 139.06 5.55 o 2 3 0 22641.70 22085.94 278.02 o 3 3 0 333.95 461.37 11.06 o 4 3 0 683.69 705.34 15.49 o 5 3 0 121.45 164.14 12.32 o 6 3 0 1234.94 1240.82 23.63 o 7 3 0 376.89 352.38 12.73 o 8 3 0 11241.11 10660.20 130.52 o 9 3 0 110.98 104.05 10.69 o 10 3 0 526.06 529.71 14.00 o 11 3 0 24.91 14.80 17.42 o 0 4 0 7046.75 7475.82 132.68 o 1 4 0 2053.32 2175.14 27.76 o 2 4 0 15527.19 15532.93 174.84 o 3 4 0 1059.88 1094.72 18.35 o 4 4 0 11544.11 11601.15 148.60 o 5 4 0 1876.00 1797.90 27.56 o 6 4 0 2044.75 2013.47 31.30 o 7 4 0 2919.59 2891.67 41.67 o 8 4 0 31.55 30.78 9.29 o 9 4 0 1058.58 1026.27 21.81 o 10 4 0 447.45 452.17 14.15 o 1 5 0 9330.37 9457.20 107.98 o 2 5 0 19697.04 20156.55 225.86 o 3 5 0 6256.54 6531.33 85.69 o 4 5 0 7374.33 7222.34 101.83 o 5 5 0 12.36 18.53 6.96 o 6 5 0 3830.81 3767.71 52.24 o 7 5 0 84.62 77.45 9.62 o 8 5 0 257.72 246.43 15.18 o 9 5 0 138.99 138.63 11.06 o 10 5 0 1872.82 1864.60 28.96 o 0 6 0 22563.58 22280.33 566.01 o 1 6 0 123.31 135.85 7.23 o 2 6 0 1751.23 1746.07 23.56 o 3 6 0 149.16 162.12 8.12 o 4 6 0 240.16 277.87 9.58 o 5 6 0 386.71 427.75 13.05 o 6 6 0 3081.82 3053.46 50.99 o 7 6 0 360.90 396.43 14.11 o 8 6 0 520.40 519.30 20.12 o 9 6 0 199.66 206.93 28.52 o 10 6 0 2955.09 2931.98 47.59 o 1 7 0 687.58 684.85 13.32 o 2 7 0 6571.67 6752.45 88.70 o 3 7 0 4139.11 4139.18 56.52 o 4 7 0 2922.56 2841.23 45.57 o 5 7 0 4691.73 4537.77 69.45 o 6 7 0 414.98 433.24 16.93 o 7 7 0 2.50 4.84 10.76 o 8 7 0 263.79 296.32 19.37 o 9 7 0 785.80 856.02 40.71 o 0 8 0 63.52 22.20 13.93 o 1 8 0 1052.77 1085.34 26.93 o 2 8 0 496.15 519.83 17.70 o 3 8 0 3911.64 3975.85 61.49 o 4 8 0 1342.43 1374.98 26.03 o 5 8 0 304.37 338.87 12.94 o 6 8 0 1419.08 1394.53 26.80 o 7 8 0 459.89 503.75 27.87 o 8 8 0 175.87 220.74 15.97 o 1 9 0 354.35 339.74 26.34 o 2 9 0 4419.11 4314.38 81.74 o 3 9 0 227.20 225.67 20.46 o 4 9 0 31.49 55.59 13.20 o 5 9 0 1.15 -0.78 11.65 o 6 9 0 1476.60 1482.34 35.40 o 7 9 0 27.16 29.83 12.89 o 8 9 0 5909.21 6127.85 114.06 o 0 10 0 328.83 333.95 23.95 o 1 10 0 147.10 162.96 14.31 o 2 10 0 813.94 848.65 24.93 o 3 10 0 1348.12 1318.86 32.47 o 4 10 0 1706.64 1822.33 51.81 o 5 10 0 1375.08 1396.90 33.99 o 6 10 0 597.11 667.77 73.15 o 1 11 0 1184.39 1205.62 30.94 o 2 11 0 1686.22 1647.34 38.31 o 3 11 0 1046.51 999.49 27.97 o 4 11 0 3162.45 3311.95 66.65 o 5 11 0 141.62 145.80 16.54 o 0 12 0 5390.77 5175.50 138.89 o 1 12 0 84.24 98.46 15.53 o 2 12 0 568.87 569.84 29.17 o 3 12 0 696.45 695.49 24.44 o 1 0 1 258.58 283.63 7.07 o 2 0 1 7830.45 7628.77 82.18 o 3 0 1 40.16 75.76 5.17 o 4 0 1 20550.62 19816.30 208.21 o 5 0 1 59.34 64.38 5.92 o 6 0 1 4039.06 3744.36 58.03 o 7 0 1 2451.05 2330.37 47.65 o 8 0 1 712.80 649.38 18.54 o 9 0 1 884.16 898.81 23.46 o 10 0 1 3182.31 3249.21 52.86 o 11 0 1 10.06 0.12 11.38 o -11 1 1 177.32 173.09 14.93 o -10 1 1 3223.78 3189.86 51.93 o -9 1 1 770.55 747.89 18.58 o -8 1 1 942.23 928.54 17.23 o -7 1 1 5738.05 5389.74 85.15 o -6 1 1 6389.01 6192.66 155.91 o -5 1 1 2490.16 2430.13 33.38 o -4 1 1 3014.19 3000.84 35.69 o -3 1 1 10050.21 10036.35 144.08 o -2 1 1 3783.32 4040.45 69.38 o -1 1 1 2808.12 2992.84 45.73 o 0 1 1 2811.28 2886.88 39.45 o 1 1 1 2493.37 2614.37 36.26 o 2 1 1 4017.39 3945.62 179.16 o 3 1 1 9657.23 9118.97 161.44 o 4 1 1 3860.67 3895.45 103.62 o 5 1 1 2885.42 2758.19 90.52 o 6 1 1 6327.26 6068.29 76.19 o 7 1 1 5323.41 5145.50 81.46 o 8 1 1 1026.08 983.02 16.01 o 9 1 1 740.78 714.59 15.65 o 10 1 1 3198.94 3101.00 121.26 o 11 1 1 178.60 154.77 15.55 o -11 2 1 881.35 862.63 25.67 o -10 2 1 815.22 775.48 19.23 o -9 2 1 99.04 96.88 10.46 o -8 2 1 7979.65 7808.07 97.17 o -7 2 1 624.49 643.79 17.97 o -6 2 1 870.12 905.75 14.54 o -5 2 1 7105.67 7050.68 103.38 o -4 2 1 5577.69 5940.08 87.51 o -3 2 1 348.38 352.32 11.41 o -2 2 1 9458.31 9478.13 121.43 o -1 2 1 9906.08 10234.59 130.68 o 0 2 1 271.68 312.12 6.88 o 1 2 1 10628.09 10925.64 123.76 o 2 2 1 9968.79 10035.23 128.47 o 3 2 1 657.38 700.42 14.91 o 4 2 1 5993.19 6151.05 90.70 o 5 2 1 6576.22 6384.67 118.82 o 6 2 1 781.90 835.28 22.31 o 7 2 1 604.13 627.78 13.49 o 8 2 1 8513.53 8216.43 91.46 o 9 2 1 49.28 56.22 7.66 o 10 2 1 814.82 799.24 24.01 o 11 2 1 857.30 886.04 26.01 o -11 3 1 325.66 344.47 41.80 o -10 3 1 490.12 500.93 13.76 o -9 3 1 748.67 732.69 18.08 o -8 3 1 17.92 33.78 9.03 o -7 3 1 1143.32 1192.89 18.16 o -6 3 1 3030.64 2986.61 47.47 o -5 3 1 199.62 223.96 9.96 o -4 3 1 9520.07 9342.51 134.82 o -3 3 1 743.93 870.33 15.23 o -2 3 1 25209.68 25247.75 317.08 o -1 3 1 19505.09 19993.93 223.59 o 0 3 1 1373.04 1397.67 19.02 o 1 3 1 17315.21 17778.82 225.71 o 2 3 1 23829.05 23771.67 265.43 o 3 3 1 821.37 994.82 16.93 o 4 3 1 8721.87 8810.76 113.92 o 5 3 1 240.82 212.77 11.46 o 6 3 1 3270.96 3025.49 60.97 o 7 3 1 894.49 871.17 52.68 o 8 3 1 7.31 17.91 7.52 o 9 3 1 790.18 778.63 14.44 o 10 3 1 507.52 501.67 19.55 o 11 3 1 275.84 274.21 17.23 o -11 4 1 968.81 1019.25 40.93 o -10 4 1 156.97 166.04 12.18 o -9 4 1 459.24 453.89 16.06 o -8 4 1 6767.11 6528.45 82.38 o -7 4 1 56.70 74.96 9.62 o -6 4 1 681.82 705.82 14.62 o -5 4 1 2671.69 2656.02 38.00 o -4 4 1 4698.14 4796.44 64.13 o -3 4 1 3713.26 3608.31 49.25 o -2 4 1 7222.48 7091.48 112.30 o -1 4 1 1597.84 1612.00 21.51 o 0 4 1 11617.07 11857.20 146.45 o 1 4 1 1056.91 996.29 14.85 o 2 4 1 7705.17 7545.48 86.91 o 3 4 1 3200.37 3186.09 44.13 o 4 4 1 4436.71 4523.47 60.91 o 5 4 1 2611.29 2589.33 37.37 o 6 4 1 736.99 734.48 22.87 o 7 4 1 58.13 79.78 8.85 o 8 4 1 6357.70 6045.26 95.68 o 9 4 1 465.54 454.73 12.59 o 10 4 1 118.23 131.53 9.74 o -10 5 1 2485.24 2536.41 42.09 o -9 5 1 2575.10 2521.25 36.34 o -8 5 1 375.63 350.75 16.32 o -7 5 1 1413.81 1413.05 26.56 o -6 5 1 5721.07 5686.87 85.12 o -5 5 1 4472.77 4687.91 76.29 o -4 5 1 1287.60 1262.57 20.74 o -3 5 1 6840.60 6938.51 90.66 o -2 5 1 3700.89 3827.50 77.98 o -1 5 1 921.47 1085.53 17.51 o 0 5 1 6748.94 6543.29 82.87 o 1 5 1 1109.88 1245.71 25.00 o 2 5 1 3570.33 3709.21 44.97 o 3 5 1 5889.92 5929.35 78.34 o 4 5 1 1253.73 1213.66 20.36 o 5 5 1 3883.83 3927.65 59.14 o 6 5 1 5129.94 5191.33 70.02 o 7 5 1 1048.89 1080.93 19.85 o 8 5 1 449.47 425.28 19.07 o 9 5 1 2376.02 2341.10 69.66 o 10 5 1 2542.52 2508.70 41.69 o -10 6 1 1200.12 1213.57 25.18 o -9 6 1 1625.40 1555.68 36.78 o -8 6 1 149.25 173.94 15.09 o -7 6 1 4085.32 4054.84 72.46 o -6 6 1 3607.48 3681.76 57.54 o -5 6 1 197.80 216.72 10.55 o -4 6 1 6667.63 6721.50 99.02 o -3 6 1 196.01 168.69 12.06 o -2 6 1 429.05 403.74 9.06 o -1 6 1 1888.21 1908.13 27.57 o 0 6 1 31.17 63.21 7.73 o 1 6 1 1797.20 1789.67 33.07 o 2 6 1 325.07 309.09 9.18 o 3 6 1 162.55 137.38 8.93 o 4 6 1 6688.12 6528.45 86.09 o 5 6 1 209.11 238.96 12.09 o 6 6 1 4075.99 4143.58 90.91 o 7 6 1 4107.59 3939.13 61.57 o 8 6 1 117.69 137.29 11.48 o 9 6 1 1588.90 1573.14 90.78 o 10 6 1 1130.79 1158.99 29.77 o -9 7 1 220.49 214.07 40.71 o -8 7 1 349.12 359.67 17.68 o -7 7 1 4396.21 4208.10 80.20 o -6 7 1 4977.39 4982.36 75.81 o -5 7 1 2269.66 2278.82 41.05 o -4 7 1 2927.14 2839.15 99.43 o -3 7 1 5233.33 5176.52 77.84 o -2 7 1 1861.65 1919.48 32.56 o -1 7 1 133.63 151.35 9.29 o 0 7 1 11898.62 11624.33 166.86 o 1 7 1 185.61 214.32 8.37 o 2 7 1 1729.07 1803.36 24.41 o 3 7 1 4318.69 4194.95 57.32 o 4 7 1 3175.13 3163.86 44.74 o 5 7 1 1937.40 1915.12 33.24 o 6 7 1 5677.50 5589.22 84.29 o 7 7 1 4536.47 4597.02 71.04 o 8 7 1 378.29 389.50 18.46 o 9 7 1 356.05 388.30 19.39 o -8 8 1 3231.41 3339.59 66.49 o -7 8 1 130.01 127.25 14.60 o -6 8 1 5.88 10.70 9.10 o -5 8 1 2038.46 2072.22 35.69 o -4 8 1 2532.33 2523.71 41.70 o -3 8 1 972.09 979.89 20.26 o -2 8 1 8912.37 9252.01 134.43 o -1 8 1 4365.23 4351.96 81.89 o 0 8 1 2683.20 2752.55 54.80 o 1 8 1 4036.63 3960.41 75.25 o 2 8 1 8585.63 8388.03 150.55 o 3 8 1 722.97 738.61 30.70 o 4 8 1 2491.18 2503.85 41.31 o 5 8 1 1586.25 1631.15 36.98 o 6 8 1 2.34 7.07 8.95 o 7 8 1 133.00 113.83 11.93 o 8 8 1 3387.03 3425.64 82.07 o -8 9 1 70.00 102.24 35.92 o -7 9 1 442.09 463.68 20.62 o -6 9 1 2519.47 2579.95 43.31 o -5 9 1 353.10 371.88 17.86 o -4 9 1 5850.20 5808.86 126.48 o -3 9 1 54.10 62.67 12.13 o -2 9 1 3439.06 3299.43 64.65 o -1 9 1 2943.50 2877.97 57.41 o 0 9 1 1246.58 1199.60 29.40 o 1 9 1 2993.75 2986.31 81.20 o 2 9 1 3247.64 3322.39 64.95 o 3 9 1 54.16 73.86 13.50 o 4 9 1 5575.25 5561.01 103.39 o 5 9 1 230.83 221.30 15.93 o 6 9 1 2419.10 2435.74 51.39 o 7 9 1 438.12 438.95 19.08 o 8 9 1 83.76 53.55 20.46 o -6 10 1 62.23 37.01 20.46 o -5 10 1 2715.36 2667.11 55.11 o -4 10 1 846.58 832.86 24.93 o -3 10 1 675.12 700.99 23.08 o -2 10 1 2938.00 2967.42 59.56 o -1 10 1 2350.09 2312.76 48.64 o 0 10 1 72.27 64.77 13.06 o 1 10 1 2378.93 2179.32 46.18 o 2 10 1 2401.25 2425.99 50.61 o 3 10 1 790.41 757.82 23.54 o 4 10 1 846.64 853.41 27.65 o 5 10 1 2516.56 2551.60 53.72 o 6 10 1 73.14 82.60 15.44 o -5 11 1 386.40 374.80 19.55 o -4 11 1 991.69 1079.63 44.41 o -3 11 1 1498.08 1567.61 37.07 o -2 11 1 222.52 214.31 17.17 o -1 11 1 262.50 261.37 25.69 o 0 11 1 2734.93 2685.94 55.42 o 1 11 1 299.09 307.73 17.70 o 2 11 1 284.10 256.00 16.78 o 3 11 1 1452.98 1485.99 49.63 o 4 11 1 952.12 974.54 27.66 o 5 11 1 462.89 457.50 21.24 o -3 12 1 181.04 167.52 42.23 o -2 12 1 1502.05 1557.19 38.00 o -1 12 1 745.01 752.74 24.93 o 0 12 1 88.40 94.22 16.33 o 1 12 1 578.94 608.86 22.92 o 2 12 1 1748.52 1811.59 42.02 o 3 12 1 91.67 113.33 16.37 o 0 0 2 10734.66 9981.94 175.65 o 1 0 2 770.96 783.79 13.00 o 2 0 2 11974.36 12428.71 171.07 o 3 0 2 25057.25 25065.98 262.06 o 4 0 2 418.39 456.02 21.84 o 5 0 2 23.51 24.42 5.51 o 6 0 2 6645.28 6486.47 95.87 o 7 0 2 2655.64 2513.85 53.08 o 8 0 2 47.37 71.86 24.53 o 9 0 2 332.69 336.77 13.40 o 10 0 2 823.25 828.50 27.00 o 11 0 2 833.91 827.39 24.62 o -11 1 2 552.60 546.64 20.63 o -10 1 2 1150.14 1164.66 29.45 o -9 1 2 3204.56 3123.08 114.73 o -8 1 2 516.11 489.51 14.57 o -7 1 2 4153.50 4018.60 52.67 o -6 1 2 2100.56 2053.48 29.40 o -5 1 2 460.02 442.08 10.60 o -4 1 2 9697.82 9665.43 105.80 o -3 1 2 5462.24 5581.21 75.50 o -2 1 2 24858.09 24633.27 346.13 o -1 1 2 4135.68 4160.07 61.98 o 0 1 2 5955.79 6112.03 70.55 o 1 1 2 4761.93 4903.87 57.45 o 2 1 2 25871.96 25345.02 356.28 o 3 1 2 5901.52 6069.16 89.31 o 4 1 2 10597.06 10209.52 179.79 o 5 1 2 505.57 494.75 11.00 o 6 1 2 2111.30 2166.09 30.51 o 7 1 2 4368.40 4259.12 55.28 o 8 1 2 331.11 311.28 9.65 o 9 1 2 3062.17 2947.61 73.07 o 10 1 2 983.06 1014.98 22.65 o 11 1 2 641.18 675.10 22.63 o -11 2 2 687.57 692.56 27.36 o -10 2 2 493.69 511.18 19.98 o -9 2 2 3672.34 3681.01 76.81 o -8 2 2 4075.13 4103.28 93.45 o -7 2 2 598.87 588.24 12.94 o -6 2 2 8727.11 8852.30 97.72 o -5 2 2 2992.28 3147.93 59.92 o -4 2 2 7774.29 8166.32 118.39 o -3 2 2 6350.78 6583.59 96.19 o -2 2 2 4949.54 5072.24 74.96 o -1 2 2 12699.19 13090.22 166.05 o 0 2 2 5710.35 6039.58 69.91 o 1 2 2 14007.26 14704.95 165.44 o 2 2 2 4414.51 4674.51 62.18 o 3 2 2 6220.21 6261.52 113.12 o 4 2 2 6916.95 6967.77 125.59 o 5 2 2 2972.59 2978.82 64.73 o 6 2 2 8567.62 8462.35 123.08 o 7 2 2 797.81 790.68 13.67 o 8 2 2 3856.15 3764.02 44.75 o 9 2 2 3813.17 3575.19 76.20 o 10 2 2 489.08 488.26 19.24 o 11 2 2 727.04 714.65 23.37 o -11 3 2 3217.17 3308.26 45.84 o -10 3 2 227.38 219.90 12.89 o -9 3 2 878.06 831.74 19.40 o -8 3 2 723.54 763.35 17.92 o -7 3 2 672.18 683.99 14.11 o -6 3 2 18.43 13.58 7.71 o -5 3 2 15543.31 14716.87 209.67 o -4 3 2 704.88 698.48 15.16 o -3 3 2 4327.74 4419.59 59.08 o -2 3 2 9701.50 9930.23 127.15 o -1 3 2 293.62 299.91 9.21 o 0 3 2 2052.64 2085.76 28.97 o 1 3 2 443.40 464.81 8.92 o 2 3 2 9560.78 9496.51 108.36 o 3 3 2 4417.28 4519.77 60.62 o 4 3 2 562.17 643.68 21.95 o 5 3 2 15300.72 14707.44 209.81 o 6 3 2 12.97 12.24 7.94 o 7 3 2 912.61 932.17 19.84 o 8 3 2 726.19 772.12 17.74 o 9 3 2 1065.05 1023.22 16.88 o 10 3 2 267.22 245.88 19.59 o 11 3 2 3338.96 3373.94 86.86 o -10 4 2 920.19 927.86 21.33 o -9 4 2 2148.09 2207.60 37.31 o -8 4 2 1716.88 1672.15 25.94 o -7 4 2 2529.44 2542.00 51.24 o -6 4 2 8622.54 8569.39 168.71 o -5 4 2 2257.84 2270.98 45.12 o -4 4 2 3266.12 3327.39 45.91 o -3 4 2 539.66 556.31 11.66 o -2 4 2 1268.38 1297.33 20.49 o -1 4 2 4509.64 4555.77 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