#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:53:42 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180808 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/39/2013933.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_2013933_Fobs loop_ _publ_author_name 'Steel, Peter J.' 'Brimble, Margaret A.' 'Hopkins, Brian' 'Rennison, David' _publ_section_title ; Two stereoisomers of the rat toxicant norbormide ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o374 _journal_page_last o376 _journal_volume 60 _journal_year 2004 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.834 _cell_angle_gamma 90.000 _cell_length_a 17.9988 _cell_length_b 12.6141 _cell_length_c 13.0630 _exptl_crystal_F_000 1168.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file bm1563Ibsup3.hkl _cod_data_source_block Ib #BEGIN Tags that were not found in dictionaries: _shelx_title ' 3t in P2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 213.87 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, 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 19130.78 21314.42 92.77 o 3 0 0 15867.23 16532.78 74.21 o 4 0 0 5456.64 4783.98 40.46 o 5 0 0 202.35 254.91 25.92 o 6 0 0 2944.99 2606.73 39.63 o 7 0 0 2120.61 2183.10 42.14 o 8 0 0 5753.59 5808.49 79.42 o 9 0 0 1322.25 1377.47 46.91 o 10 0 0 2881.65 2831.23 58.60 o 11 0 0 155.93 122.71 56.44 o 12 0 0 249.45 271.44 67.92 o 13 0 0 357.91 378.69 72.43 o 14 0 0 115.22 28.48 77.80 o 15 0 0 204.12 197.90 85.46 o 16 0 0 1068.47 1013.11 104.79 o 17 0 0 23.49 95.70 105.77 o 18 0 0 102.36 115.54 112.70 o 19 0 0 79.01 92.42 132.81 o 20 0 0 162.92 12.20 176.92 o 2 1 0 4356.89 3923.34 32.27 o 3 1 0 4704.55 4817.73 32.91 o 4 1 0 1975.72 2107.71 21.19 o 5 1 0 2186.46 1942.22 26.19 o 6 1 0 256.31 257.19 20.60 o 7 1 0 1612.38 1555.03 27.59 o 8 1 0 3936.15 3982.30 38.86 o 9 1 0 5101.40 5449.44 47.24 o 10 1 0 155.36 176.62 31.96 o 11 1 0 64.59 63.96 39.48 o 12 1 0 43.81 46.96 45.82 o 13 1 0 334.31 296.20 52.33 o 14 1 0 13.70 32.67 56.19 o 15 1 0 173.89 187.72 64.59 o 16 1 0 599.02 526.70 71.14 o 17 1 0 1.64 18.71 72.74 o 18 1 0 61.50 108.23 84.25 o 19 1 0 29.49 -37.98 98.21 o 0 2 0 1412.88 1677.96 23.39 o 1 2 0 120.74 121.59 12.15 o 2 2 0 8229.99 7932.34 50.07 o 3 2 0 9045.67 9071.53 40.15 o 4 2 0 3127.50 3055.25 43.73 o 5 2 0 368.11 314.44 20.57 o 6 2 0 211.96 146.31 21.75 o 7 2 0 758.37 757.46 25.77 o 8 2 0 1564.31 1557.30 31.62 o 9 2 0 1620.12 1677.33 34.30 o 10 2 0 92.09 79.25 32.87 o 11 2 0 608.74 646.58 45.19 o 12 2 0 834.09 818.62 52.09 o 13 2 0 1.14 -20.79 52.80 o 14 2 0 37.06 8.61 55.12 o 15 2 0 336.84 316.97 63.91 o 16 2 0 45.46 48.85 70.50 o 17 2 0 222.90 247.68 83.10 o 18 2 0 152.88 150.52 87.97 o 19 2 0 138.47 106.95 97.88 o 0 3 0 32165.91 36459.09 132.25 o 1 3 0 6988.51 6526.31 33.94 o 2 3 0 1492.10 1451.05 23.65 o 3 3 0 10.28 41.24 19.84 o 4 3 0 132.62 113.25 18.58 o 5 3 0 618.59 636.64 23.08 o 6 3 0 86.44 115.26 23.13 o 7 3 0 1840.04 1702.07 31.31 o 8 3 0 1003.01 1018.26 32.60 o 9 3 0 498.54 483.82 31.30 o 10 3 0 2.44 -10.90 36.15 o 11 3 0 306.52 262.53 43.76 o 12 3 0 25.25 -1.16 47.24 o 13 3 0 337.82 306.34 56.61 o 14 3 0 4.44 25.24 58.82 o 15 3 0 110.51 48.43 66.12 o 16 3 0 169.79 155.50 74.84 o 17 3 0 76.03 155.94 82.57 o 18 3 0 23.71 122.87 98.55 o 19 3 0 8.40 -16.38 107.57 o 0 4 0 2123.71 2417.74 38.42 o 1 4 0 5708.16 5461.04 59.41 o 2 4 0 2872.54 2833.68 29.50 o 3 4 0 125.89 191.24 24.12 o 4 4 0 2440.37 2470.34 27.20 o 5 4 0 0.11 27.15 22.11 o 6 4 0 103.30 148.76 24.29 o 7 4 0 17.95 46.61 26.62 o 8 4 0 672.04 648.57 30.07 o 9 4 0 909.01 912.59 38.56 o 10 4 0 234.31 227.57 38.86 o 11 4 0 271.04 281.90 46.53 o 12 4 0 92.99 81.73 51.89 o 13 4 0 231.89 238.94 55.60 o 14 4 0 400.30 301.54 60.15 o 15 4 0 113.86 94.10 70.00 o 16 4 0 38.88 94.16 75.92 o 17 4 0 5.46 36.86 88.48 o 18 4 0 17.08 40.95 93.93 o 19 4 0 17.73 -20.27 105.10 o 0 5 0 3157.16 3221.38 46.82 o 1 5 0 1227.21 1256.95 27.99 o 2 5 0 1065.19 1155.77 25.77 o 3 5 0 1262.04 1217.01 28.31 o 4 5 0 2.00 22.73 23.42 o 5 5 0 0.67 20.42 24.05 o 6 5 0 946.78 1036.00 30.48 o 7 5 0 80.73 94.95 31.48 o 8 5 0 48.21 65.20 34.62 o 9 5 0 380.67 410.50 37.85 o 10 5 0 60.80 47.03 39.01 o 11 5 0 542.26 598.67 52.17 o 12 5 0 2434.13 2456.80 66.27 o 13 5 0 1063.95 1101.14 64.23 o 14 5 0 1250.80 1089.78 71.29 o 15 5 0 2.17 -60.53 71.66 o 16 5 0 16.63 -11.04 81.27 o 17 5 0 149.22 176.33 89.71 o 18 5 0 47.37 127.46 100.12 o 0 6 0 1680.44 1571.58 48.21 o 1 6 0 16.55 15.94 25.10 o 2 6 0 26.74 48.36 24.78 o 3 6 0 62.15 46.37 27.59 o 4 6 0 911.63 840.42 31.60 o 5 6 0 1692.29 1752.80 38.56 o 6 6 0 99.67 157.63 30.85 o 7 6 0 1302.45 1386.45 41.39 o 8 6 0 9.81 30.48 37.10 o 9 6 0 421.71 431.13 42.45 o 10 6 0 1945.79 1805.80 53.36 o 11 6 0 31.73 30.10 51.81 o 12 6 0 583.94 473.30 56.99 o 13 6 0 70.46 77.69 61.78 o 14 6 0 258.47 244.84 77.10 o 15 6 0 3.41 1.88 79.99 o 16 6 0 72.00 17.13 79.24 o 17 6 0 98.18 110.72 94.06 o 18 6 0 92.74 25.30 100.24 o 0 7 0 2610.38 2584.79 55.32 o 1 7 0 1372.27 1548.74 34.15 o 2 7 0 1970.66 2210.85 38.38 o 3 7 0 676.74 602.95 30.97 o 4 7 0 2558.43 2501.58 44.51 o 5 7 0 152.92 156.52 33.56 o 6 7 0 31.67 59.30 32.47 o 7 7 0 1326.64 1378.24 45.04 o 8 7 0 1412.77 1485.72 48.97 o 9 7 0 3.90 30.02 43.69 o 10 7 0 607.19 660.28 54.11 o 11 7 0 129.70 125.10 55.83 o 12 7 0 687.53 744.97 72.56 o 13 7 0 354.92 288.37 73.74 o 14 7 0 251.36 193.43 77.24 o 15 7 0 2.29 57.01 83.01 o 16 7 0 205.89 204.13 89.31 o 17 7 0 2.75 -13.29 89.47 o 0 8 0 812.85 959.78 47.92 o 1 8 0 90.23 160.69 28.47 o 2 8 0 888.01 986.94 35.94 o 3 8 0 114.10 173.79 35.21 o 4 8 0 0.00 -4.55 35.27 o 5 8 0 381.31 392.48 37.38 o 6 8 0 123.40 139.78 45.81 o 7 8 0 49.37 71.77 40.48 o 8 8 0 103.75 103.01 48.06 o 9 8 0 486.16 420.75 60.63 o 10 8 0 574.04 569.32 66.76 o 11 8 0 488.75 568.93 74.22 o 12 8 0 3.29 -29.77 74.50 o 13 8 0 257.89 228.24 76.30 o 14 8 0 21.82 -2.23 82.08 o 15 8 0 7.16 22.98 89.89 o 16 8 0 0.42 12.62 93.34 o 0 9 0 1350.03 1346.28 59.12 o 1 9 0 276.23 292.87 32.30 o 2 9 0 362.76 352.62 34.50 o 3 9 0 45.96 42.82 39.40 o 4 9 0 336.61 358.50 43.10 o 5 9 0 97.35 67.00 40.80 o 6 9 0 98.34 105.45 54.12 o 7 9 0 9.96 -23.05 59.13 o 8 9 0 50.36 -13.07 61.50 o 9 9 0 889.67 952.82 73.90 o 10 9 0 56.28 -59.91 70.44 o 11 9 0 102.67 72.17 74.82 o 12 9 0 105.79 10.17 78.54 o 13 9 0 44.91 116.61 84.02 o 14 9 0 1.34 154.71 93.90 o 15 9 0 5.40 -5.84 98.07 o 16 9 0 87.29 145.47 106.03 o 0 10 0 6459.86 6396.21 101.97 o 1 10 0 615.86 703.11 44.37 o 2 10 0 1065.09 997.61 41.81 o 3 10 0 58.38 26.86 44.10 o 4 10 0 174.39 120.19 47.74 o 5 10 0 409.13 406.77 54.68 o 6 10 0 2.84 -34.39 65.41 o 7 10 0 342.94 238.32 68.77 o 8 10 0 65.24 48.95 68.44 o 9 10 0 188.66 179.95 76.18 o 10 10 0 66.41 22.29 80.08 o 11 10 0 21.72 -3.58 84.05 o 12 10 0 333.00 317.69 91.43 o 13 10 0 73.49 56.34 95.49 o 14 10 0 50.17 82.39 100.64 o 0 11 0 221.62 127.73 61.17 o 1 11 0 707.11 847.89 47.73 o 2 11 0 40.79 65.80 40.83 o 3 11 0 39.67 -46.83 48.18 o 4 11 0 8.81 -17.92 54.68 o 5 11 0 3.32 -61.27 61.27 o 6 11 0 115.85 82.89 77.10 o 7 11 0 0.01 -31.15 73.91 o 8 11 0 82.14 43.63 79.39 o 9 11 0 413.18 384.61 85.34 o 10 11 0 54.73 -20.28 89.65 o 11 11 0 7.24 -41.13 92.73 o 12 11 0 0.04 -10.20 97.22 o 13 11 0 0.76 22.18 103.73 o 0 12 0 282.14 305.63 75.12 o 1 12 0 233.56 315.55 53.21 o 2 12 0 204.12 197.97 49.04 o 3 12 0 0.01 29.14 55.08 o 4 12 0 65.30 12.44 59.69 o 5 12 0 17.96 -0.49 59.51 o 6 12 0 20.29 -74.60 85.95 o 7 12 0 0.31 -88.65 88.65 o 8 12 0 108.96 41.05 92.86 o 9 12 0 39.03 21.70 93.26 o 10 12 0 5.53 -99.79 99.79 o 11 12 0 133.79 -19.60 105.13 o 12 12 0 67.72 -35.39 107.74 o 0 13 0 20.12 66.89 104.67 o 1 13 0 2.73 68.78 55.76 o 2 13 0 27.52 52.23 63.08 o 3 13 0 32.69 92.27 64.43 o 4 13 0 1.90 49.32 82.59 o 5 13 0 89.70 72.41 61.57 o 6 13 0 0.98 -31.44 82.84 o 7 13 0 3.29 170.86 118.30 o 8 13 0 0.03 -0.73 103.55 o 9 13 0 0.52 -21.61 107.01 o 0 14 0 283.34 514.95 100.36 o 1 14 0 146.11 297.30 68.01 o 2 14 0 119.79 85.96 75.50 o 3 14 0 8.31 33.36 71.06 o 4 14 0 23.24 75.76 73.92 o 5 14 0 0.14 10.52 73.13 o 6 14 0 10.61 -20.38 86.83 o 7 14 0 37.06 57.92 98.14 o 0 15 0 674.41 582.12 94.76 o -20 1 1 34.43 51.46 111.63 o -19 1 1 29.06 3.79 95.32 o -18 1 1 38.59 31.06 80.68 o -17 1 1 25.67 45.59 69.63 o -16 1 1 276.48 236.16 65.72 o -15 1 1 178.09 147.42 60.15 o -14 1 1 926.60 985.77 60.47 o -13 1 1 1039.91 1024.95 54.02 o -12 1 1 9.53 54.53 40.92 o -11 1 1 40.33 49.96 33.70 o -10 1 1 322.12 359.90 31.00 o -9 1 1 2574.19 2559.64 36.62 o -8 1 1 1858.43 1846.15 30.72 o -7 1 1 1965.85 1936.63 28.59 o -6 1 1 42.64 63.17 18.48 o -5 1 1 373.25 342.28 18.72 o -4 1 1 13925.75 13170.67 49.88 o -3 1 1 2249.87 2061.95 20.56 o -2 1 1 624.58 541.89 10.04 o -1 1 1 2171.87 2159.47 31.05 o 0 1 1 5257.69 5916.81 109.21 o 1 1 1 8158.56 8693.68 33.21 o 2 1 1 2702.79 2885.73 26.58 o 3 1 1 124.67 157.09 16.53 o 4 1 1 89.94 121.86 19.38 o 5 1 1 85.20 107.92 21.26 o 6 1 1 482.51 529.84 22.39 o 7 1 1 76.63 110.30 23.63 o 8 1 1 854.82 913.98 29.97 o 9 1 1 1904.37 2123.57 37.67 o 10 1 1 49.49 52.89 37.30 o 11 1 1 39.89 11.65 40.85 o 12 1 1 308.79 311.97 50.01 o 13 1 1 17.30 -15.34 53.90 o 14 1 1 181.64 178.17 60.28 o 15 1 1 52.70 7.70 64.67 o 16 1 1 956.20 884.38 81.12 o 17 1 1 0.02 -56.36 86.81 o 18 1 1 15.34 28.85 92.15 o 19 1 1 42.03 -10.57 103.33 o -20 2 1 2.89 -49.32 111.88 o -19 2 1 193.97 182.56 93.73 o -18 2 1 290.95 314.00 86.10 o -17 2 1 21.48 68.74 76.62 o -16 2 1 307.20 329.83 69.42 o -15 2 1 736.51 739.38 65.85 o -14 2 1 26.05 -29.63 53.96 o -13 2 1 98.97 125.97 51.76 o -12 2 1 1316.93 1340.79 50.48 o -11 2 1 6.98 -6.59 37.39 o -10 2 1 458.86 481.30 32.03 o -9 2 1 538.90 500.81 27.71 o -8 2 1 29.05 18.20 24.02 o -7 2 1 135.56 131.00 22.73 o -6 2 1 13.91 30.55 20.53 o -5 2 1 5201.95 4817.54 38.86 o -4 2 1 1.54 23.78 17.24 o -3 2 1 1104.00 939.40 18.04 o -1 2 1 5012.09 5513.11 32.48 o 0 2 1 287.59 228.92 13.01 o 1 2 1 9654.06 9518.41 60.03 o 2 2 1 2646.86 3023.36 23.71 o 3 2 1 688.42 793.64 20.86 o 4 2 1 833.05 948.45 22.40 o 5 2 1 939.44 971.04 25.54 o 6 2 1 2988.32 2891.36 33.36 o 7 2 1 134.84 118.83 24.75 o 8 2 1 93.98 80.06 23.95 o 9 2 1 583.23 659.92 34.44 o 10 2 1 189.52 271.29 36.82 o 11 2 1 63.76 102.06 44.77 o 12 2 1 33.16 26.24 49.60 o 13 2 1 303.37 319.46 56.72 o 14 2 1 343.53 336.62 62.71 o 15 2 1 26.94 80.26 67.47 o 16 2 1 54.71 39.56 76.46 o 17 2 1 106.35 120.04 85.21 o 18 2 1 328.13 454.74 105.51 o 19 2 1 40.38 91.80 106.06 o -20 3 1 25.11 96.11 111.32 o -19 3 1 27.82 113.08 102.65 o -18 3 1 2.86 9.20 88.05 o -17 3 1 806.41 759.33 81.89 o -16 3 1 674.08 670.35 74.34 o -15 3 1 19.11 -10.58 64.69 o -14 3 1 19.79 22.04 57.77 o -13 3 1 170.78 111.06 51.57 o -12 3 1 98.44 66.08 43.03 o -11 3 1 164.04 176.65 39.53 o -10 3 1 559.67 601.40 34.84 o -9 3 1 3342.24 3049.09 39.94 o -8 3 1 1313.30 1289.41 30.94 o -7 3 1 751.21 782.23 28.29 o -6 3 1 363.31 402.32 24.34 o -5 3 1 850.41 778.85 23.58 o -4 3 1 2730.21 2771.79 27.77 o -3 3 1 6511.94 6444.06 32.58 o -2 3 1 7147.83 6735.92 33.24 o -1 3 1 45742.37 49237.13 112.62 o 0 3 1 2777.28 3203.21 24.77 o 1 3 1 2291.02 2050.88 22.44 o 2 3 1 4656.16 4847.77 31.06 o 3 3 1 50.15 70.94 18.92 o 4 3 1 2649.29 2916.59 30.52 o 5 3 1 1395.99 1403.20 28.93 o 6 3 1 2360.95 2393.03 34.31 o 7 3 1 22.92 40.15 27.05 o 8 3 1 40.21 24.17 28.61 o 9 3 1 7.50 33.58 39.82 o 10 3 1 30.30 10.33 42.32 o 11 3 1 1221.05 1211.35 51.08 o 12 3 1 0.82 9.37 48.96 o 13 3 1 170.21 208.45 57.27 o 14 3 1 135.64 181.04 65.58 o 15 3 1 0.11 7.82 71.67 o 16 3 1 38.59 50.17 78.01 o 17 3 1 377.97 391.05 86.00 o 18 3 1 6.70 -22.86 104.60 o 19 3 1 26.35 64.81 123.52 o -19 4 1 20.00 25.39 99.50 o -18 4 1 0.33 42.76 89.64 o -17 4 1 0.10 -13.08 79.70 o -16 4 1 206.01 201.44 74.31 o -15 4 1 1052.35 1047.35 70.93 o -14 4 1 2.00 -0.32 55.70 o -13 4 1 124.39 125.17 51.12 o -12 4 1 302.15 256.55 44.95 o -11 4 1 513.89 490.74 43.80 o -10 4 1 2651.89 2575.00 46.84 o -9 4 1 3272.53 3042.42 43.16 o -8 4 1 44.28 30.97 27.13 o -7 4 1 178.58 228.89 26.53 o -6 4 1 751.79 733.61 28.04 o -5 4 1 2008.92 1873.93 27.57 o -4 4 1 3471.32 3165.73 32.40 o -3 4 1 12601.52 13829.86 53.61 o -2 4 1 1084.24 1142.78 21.75 o -1 4 1 18425.55 19203.68 63.56 o 0 4 1 29735.90 33678.95 90.85 o 1 4 1 438.32 522.54 21.15 o 2 4 1 241.88 270.94 20.17 o 3 4 1 40.12 68.13 20.13 o 4 4 1 2276.05 2421.17 30.68 o 5 4 1 109.53 146.67 25.25 o 6 4 1 655.89 687.70 29.49 o 7 4 1 308.80 313.33 30.28 o 8 4 1 20.03 1.56 30.18 o 9 4 1 1129.13 1137.93 41.77 o 10 4 1 6.31 -14.90 43.48 o 11 4 1 1.74 -0.69 48.31 o 12 4 1 92.35 69.90 55.75 o 13 4 1 3.29 -4.79 61.84 o 14 4 1 47.40 84.89 65.86 o 15 4 1 196.67 150.09 75.32 o 16 4 1 9.87 34.32 81.04 o 17 4 1 5.90 -30.76 92.12 o 18 4 1 62.62 7.18 107.32 o -19 5 1 1.67 0.98 98.45 o -18 5 1 2.32 8.65 96.14 o -17 5 1 80.34 75.21 83.60 o -16 5 1 46.82 -37.07 79.22 o -15 5 1 56.48 41.46 67.39 o -14 5 1 2.18 -26.28 61.89 o -13 5 1 16.71 56.06 56.35 o -12 5 1 796.30 703.27 54.03 o -11 5 1 389.53 406.05 44.99 o -10 5 1 22.03 41.32 37.52 o -9 5 1 4.90 -2.17 34.45 o -8 5 1 72.54 93.76 32.64 o -7 5 1 495.51 550.90 30.75 o -6 5 1 4.16 33.41 26.29 o -5 5 1 79.94 141.85 26.69 o -4 5 1 1008.11 989.75 28.29 o -3 5 1 86.54 111.46 22.43 o -2 5 1 790.18 766.29 24.84 o -1 5 1 3.40 28.88 23.24 o 1 5 1 305.17 339.65 23.65 o 2 5 1 2155.20 1994.36 30.13 o 3 5 1 508.16 528.91 26.06 o 4 5 1 163.83 136.06 23.58 o 5 5 1 166.65 159.88 28.50 o 6 5 1 334.60 396.47 30.43 o 7 5 1 250.64 240.40 33.56 o 8 5 1 51.78 56.38 34.32 o 9 5 1 29.25 3.83 40.27 o 10 5 1 628.07 597.65 48.35 o 11 5 1 9.20 9.82 49.25 o 12 5 1 883.89 848.72 65.21 o 13 5 1 31.94 22.52 63.57 o 14 5 1 17.84 -37.58 67.76 o 15 5 1 320.24 254.45 71.33 o 16 5 1 15.61 15.44 81.43 o 17 5 1 0.01 -14.69 91.22 o 18 5 1 9.15 -25.28 103.84 o -18 6 1 103.54 89.79 90.68 o -17 6 1 137.34 32.83 83.37 o -16 6 1 8.14 -9.39 73.73 o -15 6 1 107.93 75.72 73.62 o -14 6 1 95.84 143.80 67.60 o -13 6 1 18.67 -29.97 58.50 o -12 6 1 1275.05 1161.24 66.11 o -11 6 1 140.61 142.60 45.95 o -10 6 1 3595.25 3270.98 58.14 o -9 6 1 0.30 31.54 39.39 o -8 6 1 521.04 590.28 39.07 o -7 6 1 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