#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/35/2213505.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_2213505_Fobs loop_ _publ_author_name 'Farrugia, Louis J.' 'Hartley, Richard C.' 'Main, Calver A.' 'Rahman, Shahzad S.' _publ_section_title ; 5-Bromoanthranil ; _journal_coeditor_code PR2002 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2540 _journal_page_last o2541 _journal_volume 63 _journal_year 2007 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.948 _cell_angle_gamma 90.000 _cell_length_a 3.8265 _cell_length_b 9.6148 _cell_length_c 8.9964 _exptl_crystal_F_000 192.00 _reflns_d_resolution_high 0.7782 _[local]_cod_data_source_file pr2002Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 4-Bromo-1,2-isoxazole in P21 at 100K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 78.17 _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+1/2, -z' 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 0 -12 0 163.89 164.80 20.97 o 1 -12 0 328.47 334.08 11.73 o 1 -11 0 33.24 24.87 6.62 o 2 -11 0 106.00 80.11 15.88 o 0 -10 0 702.81 750.49 17.93 o 1 -10 0 352.18 344.70 7.80 o 2 -10 0 107.66 105.95 10.69 o 1 -9 0 50.85 49.45 5.21 o 2 -9 0 121.45 138.37 6.66 o 3 -9 0 152.63 129.68 10.67 o 0 -8 0 2602.74 2542.25 56.92 o 1 -8 0 500.14 479.47 8.64 o 2 -8 0 304.03 309.91 8.58 o 3 -8 0 147.55 155.73 8.43 o 1 -7 0 61.51 60.24 2.88 o 2 -7 0 61.67 59.16 3.65 o 3 -7 0 223.63 234.23 19.76 o 4 -7 0 434.69 450.09 23.69 o 0 -6 0 3372.67 3392.51 70.07 o 1 -6 0 1151.70 1152.06 16.26 o 2 -6 0 343.61 334.24 6.21 o 3 -6 0 284.37 273.58 14.76 o 4 -6 0 5.59 2.65 12.53 o 1 -5 0 71.19 54.60 2.11 o 2 -5 0 548.79 540.35 9.72 o 3 -5 0 421.94 398.55 14.29 o 4 -5 0 254.87 287.54 9.49 o 0 -4 0 1781.89 1714.23 56.38 o 1 -4 0 2614.92 2683.10 34.03 o 2 -4 0 363.60 320.35 6.44 o 3 -4 0 517.05 479.00 26.56 o 4 -4 0 81.40 58.34 11.85 o 1 -3 0 272.05 269.00 3.95 o 2 -3 0 673.88 711.96 11.44 o 3 -3 0 553.39 537.78 8.69 o 4 -3 0 413.17 397.31 10.60 o 0 -2 0 6109.89 5724.36 125.04 o 1 -2 0 2944.77 2862.63 44.51 o 2 -2 0 774.77 803.44 12.75 o 3 -2 0 396.24 324.66 16.71 o 4 -2 0 41.99 56.32 8.56 o 1 -1 0 153.81 157.31 2.28 o 2 -1 0 273.57 296.10 5.42 o 3 -1 0 464.27 465.47 10.23 o 4 -1 0 774.48 781.35 16.60 o 1 0 0 704.72 682.90 10.49 o 2 0 0 630.34 611.61 10.54 o 3 0 0 553.59 570.31 16.07 o 4 0 0 1.61 0.18 8.26 o 1 1 0 218.37 168.48 2.76 o 2 1 0 302.62 299.88 4.65 o 3 1 0 476.60 467.64 9.38 o 4 1 0 764.11 803.43 21.99 o 0 2 0 5884.68 5894.53 92.78 o 1 2 0 2840.53 2753.80 59.42 o 2 2 0 823.31 790.20 11.35 o 3 2 0 431.23 332.41 44.75 o 4 2 0 40.15 41.01 10.35 o 1 3 0 256.68 266.92 4.65 o 2 3 0 728.96 746.36 12.52 o 3 3 0 569.62 560.54 10.09 o 4 3 0 366.52 439.31 22.43 o 0 4 0 1849.26 1765.92 86.23 o 1 4 0 2682.19 2700.34 68.48 o 2 4 0 309.58 327.79 6.98 o 3 4 0 516.89 492.67 12.43 o 4 4 0 78.71 93.19 10.77 o 1 5 0 44.21 57.33 3.39 o 2 5 0 501.55 550.62 9.63 o 3 5 0 416.10 388.42 21.96 o 4 5 0 269.06 265.78 21.03 o 0 6 0 3423.18 3473.58 88.46 o 1 6 0 1205.13 1179.61 19.82 o 2 6 0 339.74 339.91 6.85 o 3 6 0 252.96 223.40 21.31 o 4 6 0 6.33 0.00 10.84 o 1 7 0 58.22 58.25 4.12 o 2 7 0 65.69 67.12 4.76 o 3 7 0 203.23 206.03 8.50 o 4 7 0 454.30 426.82 26.90 o 0 8 0 2667.10 2684.44 70.29 o 1 8 0 418.20 462.41 14.49 o 2 8 0 315.14 321.49 9.36 o 3 8 0 170.34 150.10 8.54 o 1 9 0 46.76 54.60 7.24 o 2 9 0 154.28 126.06 8.19 o 3 9 0 150.38 177.35 11.38 o 0 10 0 690.58 717.64 37.65 o 1 10 0 347.86 335.98 38.59 o 2 10 0 113.03 103.99 9.78 o 1 11 0 31.66 19.87 12.34 o 2 11 0 95.08 101.89 17.37 o 0 12 0 156.47 184.69 23.31 o 1 12 0 363.84 345.02 17.44 o -1 -12 1 29.66 30.57 7.00 o 0 -12 1 117.63 115.29 7.11 o -2 -11 1 338.55 356.64 14.42 o -1 -11 1 169.90 153.02 9.26 o 0 -11 1 310.72 318.91 9.59 o 1 -11 1 30.95 25.14 4.98 o 2 -11 1 14.99 0.00 16.07 o -2 -10 1 1.63 0.55 5.76 o -1 -10 1 72.85 69.93 6.61 o 0 -10 1 200.30 212.31 7.66 o 1 -10 1 372.39 373.97 9.26 o 2 -10 1 260.56 275.75 12.24 o -3 -9 1 218.93 198.33 8.98 o -2 -9 1 383.78 383.53 10.58 o -1 -9 1 1107.25 1119.43 20.35 o 0 -9 1 170.55 170.30 5.84 o 1 -9 1 69.68 83.24 4.99 o 2 -9 1 60.06 66.30 7.56 o 3 -9 1 35.50 40.72 23.95 o -3 -8 1 15.89 22.34 5.79 o -2 -8 1 7.15 9.34 3.04 o -1 -8 1 60.49 63.35 3.94 o 0 -8 1 370.76 365.63 7.32 o 1 -8 1 278.32 296.50 7.57 o 2 -8 1 539.75 537.71 9.81 o 3 -8 1 720.27 733.20 17.15 o -4 -7 1 189.61 196.77 17.13 o -3 -7 1 483.79 529.84 16.23 o -2 -7 1 758.07 770.35 12.06 o -1 -7 1 2069.96 2111.36 22.66 o 0 -7 1 284.92 265.39 6.02 o 1 -7 1 121.60 119.75 4.44 o 2 -7 1 4.11 0.00 5.85 o 3 -7 1 55.14 40.92 5.44 o -4 -6 1 49.13 47.91 6.26 o -3 -6 1 24.76 17.29 5.56 o -2 -6 1 27.76 32.79 2.95 o -1 -6 1 79.84 73.37 3.00 o 0 -6 1 418.24 372.55 7.42 o 1 -6 1 755.00 713.53 13.38 o 2 -6 1 816.66 803.29 20.46 o 3 -6 1 831.77 849.14 15.65 o 4 -6 1 359.21 351.85 19.57 o -4 -5 1 344.32 357.17 8.69 o -3 -5 1 386.56 375.12 9.45 o -2 -5 1 1573.99 1649.56 30.99 o -1 -5 1 1643.17 1658.45 20.88 o 0 -5 1 1120.68 1152.43 16.83 o 1 -5 1 107.70 78.59 3.11 o 2 -5 1 150.99 144.11 3.80 o 3 -5 1 14.11 17.29 4.96 o 4 -5 1 121.45 115.65 14.97 o -4 -4 1 114.17 134.74 7.83 o -3 -4 1 102.61 110.39 5.86 o -2 -4 1 43.61 47.46 3.36 o -1 -4 1 295.57 288.49 4.48 o 0 -4 1 958.51 915.10 13.26 o 1 -4 1 2278.41 2289.77 34.04 o 2 -4 1 1017.30 1013.73 12.97 o 3 -4 1 645.47 603.83 14.98 o 4 -4 1 705.82 737.58 14.56 o -4 -3 1 330.64 343.22 9.33 o -3 -3 1 670.09 639.00 16.31 o -2 -3 1 2147.93 2207.29 28.16 o -1 -3 1 1030.20 983.05 12.71 o 0 -3 1 2961.30 3198.15 40.67 o 1 -3 1 148.32 124.60 2.60 o 2 -3 1 142.34 155.24 4.83 o 3 -3 1 3.09 13.43 6.94 o 4 -3 1 169.23 174.69 8.79 o -4 -2 1 73.91 85.26 5.78 o -3 -2 1 32.65 33.04 2.69 o -2 -2 1 1.14 1.64 1.16 o -1 -2 1 303.69 298.32 4.09 o 0 -2 1 1849.26 1915.22 30.11 o 1 -2 1 1493.04 1493.32 19.16 o 2 -2 1 1457.12 1397.17 18.19 o 3 -2 1 1410.08 1410.87 22.03 o 4 -2 1 490.21 537.53 26.79 o -4 -1 1 475.08 477.81 13.56 o -3 -1 1 882.99 861.03 16.28 o -2 -1 1 1758.17 1638.64 45.69 o 0 -1 1 65.51 76.47 1.82 o 1 -1 1 290.03 320.09 4.60 o 2 -1 1 58.91 65.50 2.56 o 3 -1 1 142.76 109.88 5.56 o 4 -1 1 76.62 72.62 13.07 o -4 0 1 34.97 35.22 6.83 o -3 0 1 8.94 13.20 2.54 o -2 0 1 122.20 117.40 5.43 o -1 0 1 43.15 34.49 0.86 o 1 0 1 1520.06 1470.37 19.57 o 2 0 1 1474.39 1437.27 20.29 o 3 0 1 1939.90 1956.25 59.03 o 4 0 1 441.90 429.99 25.21 o -4 1 1 481.77 489.81 17.51 o -3 1 1 900.46 895.61 39.62 o -2 1 1 1680.58 1590.73 37.15 o 0 1 1 95.60 82.80 2.53 o 1 1 1 391.63 336.91 4.60 o 2 1 1 62.35 65.71 2.67 o 3 1 1 143.07 123.36 5.85 o 4 1 1 64.29 71.54 13.90 o -4 2 1 90.66 118.21 15.21 o -3 2 1 44.65 40.44 2.94 o -2 2 1 0.75 1.69 1.56 o -1 2 1 308.97 303.78 4.63 o 0 2 1 2002.52 1869.17 31.89 o 1 2 1 1590.07 1532.60 18.44 o 2 2 1 1436.37 1405.70 23.93 o 3 2 1 1350.08 1367.60 23.08 o 4 2 1 486.94 521.87 22.77 o -4 3 1 356.46 367.51 25.28 o -3 3 1 646.01 601.45 31.76 o -2 3 1 2116.64 2166.35 39.90 o -1 3 1 1009.39 971.43 19.09 o 0 3 1 2949.33 3107.02 37.89 o 1 3 1 143.61 124.33 2.66 o 2 3 1 159.17 161.02 4.02 o 3 3 1 5.71 3.05 2.83 o 4 3 1 165.19 176.20 15.02 o -4 4 1 118.59 155.69 16.50 o -3 4 1 100.88 104.43 3.44 o -2 4 1 48.64 47.97 4.13 o -1 4 1 281.32 280.92 5.30 o 0 4 1 870.87 913.05 16.98 o 1 4 1 2296.05 2300.19 31.95 o 2 4 1 1041.02 1017.34 16.93 o 3 4 1 621.93 615.94 13.26 o 4 4 1 745.43 763.32 30.85 o -4 5 1 325.45 342.29 24.30 o -3 5 1 382.75 376.08 9.52 o -2 5 1 1672.15 1654.17 34.50 o -1 5 1 1695.84 1679.16 45.10 o 0 5 1 1151.86 1140.50 25.19 o 1 5 1 54.04 80.17 4.68 o 2 5 1 139.35 148.96 4.64 o 3 5 1 15.32 11.09 3.75 o 4 5 1 124.78 130.21 18.96 o -4 6 1 34.74 22.07 16.70 o -3 6 1 16.31 16.75 4.58 o -2 6 1 26.14 32.43 3.75 o -1 6 1 74.21 70.81 4.81 o 0 6 1 377.75 378.83 9.39 o 1 6 1 697.63 710.34 33.71 o 2 6 1 812.55 803.78 17.45 o 3 6 1 888.97 858.13 20.84 o 4 6 1 355.90 398.29 29.85 o -4 7 1 187.84 204.94 24.27 o -3 7 1 490.37 496.83 26.98 o -2 7 1 741.87 768.66 17.11 o -1 7 1 2117.40 2092.72 26.08 o 1 7 1 133.41 123.00 8.96 o 2 7 1 1.08 2.98 3.81 o 3 7 1 54.73 43.36 7.82 o -3 8 1 25.24 20.71 8.21 o -2 8 1 10.48 16.35 5.12 o -1 8 1 58.72 71.21 6.62 o 0 8 1 370.60 379.14 19.55 o 1 8 1 339.45 298.45 12.72 o 2 8 1 508.43 523.95 11.85 o 3 8 1 713.37 751.62 18.37 o -3 9 1 214.63 227.59 17.73 o -2 9 1 333.23 348.52 12.08 o -1 9 1 1142.34 1115.39 38.39 o 0 9 1 130.96 152.18 11.35 o 1 9 1 87.33 79.55 8.85 o 2 9 1 67.21 64.03 7.16 o 3 9 1 36.63 22.90 8.64 o -2 10 1 2.22 12.90 5.99 o -1 10 1 68.95 80.19 13.89 o 0 10 1 209.56 230.91 11.49 o 1 10 1 377.39 385.58 20.81 o 2 10 1 263.22 257.70 10.80 o -2 11 1 367.48 339.81 13.90 o -1 11 1 143.85 156.96 15.46 o 0 11 1 332.72 336.22 14.29 o 1 11 1 21.44 38.85 9.70 o 2 11 1 12.30 22.48 8.62 o -1 12 1 26.76 35.86 19.62 o 0 12 1 98.48 105.47 11.93 o 0 -12 2 29.68 35.64 6.09 o -2 -11 2 144.31 124.82 11.19 o -1 -11 2 222.55 227.63 11.78 o 0 -11 2 434.36 439.19 11.51 o 1 -11 2 204.35 190.52 9.04 o -2 -10 2 206.86 207.60 17.75 o -1 -10 2 26.25 23.30 3.68 o 0 -10 2 1.72 1.24 4.09 o 1 -10 2 1.19 5.75 6.30 o 2 -10 2 79.98 67.37 12.41 o -3 -9 2 64.19 57.02 6.91 o -2 -9 2 191.06 190.68 8.27 o -1 -9 2 416.11 421.76 8.61 o 0 -9 2 636.35 666.34 13.32 o 1 -9 2 526.36 509.13 10.49 o 2 -9 2 440.08 420.57 20.44 o 3 -9 2 127.85 149.07 13.98 o -3 -8 2 298.74 296.93 11.44 o -2 -8 2 742.75 754.90 12.83 o -1 -8 2 53.51 40.23 3.63 o 0 -8 2 27.64 35.67 3.52 o 1 -8 2 55.20 45.01 5.19 o 2 -8 2 185.17 178.21 6.87 o 3 -8 2 135.98 115.11 15.10 o -4 -7 2 29.34 21.30 7.25 o -3 -7 2 77.84 76.44 6.24 o -2 -7 2 167.64 174.68 4.67 o -1 -7 2 743.46 715.11 12.34 o 0 -7 2 709.98 704.24 15.09 o 1 -7 2 1172.19 1123.43 15.86 o 2 -7 2 1097.68 1087.84 16.65 o 3 -7 2 182.14 170.37 11.47 o -4 -6 2 221.68 238.18 10.03 o -3 -6 2 619.76 642.89 13.59 o -2 -6 2 730.78 754.55 13.09 o -1 -6 2 24.64 25.62 2.19 o 0 -6 2 47.74 47.77 2.82 o 1 -6 2 73.34 77.41 3.01 o 2 -6 2 221.54 205.20 5.37 o 3 -6 2 262.93 237.13 10.83 o 4 -6 2 213.83 186.24 21.15 o -4 -5 2 8.74 14.26 6.40 o -3 -5 2 262.37 263.88 7.68 o -2 -5 2 390.07 387.01 6.73 o -1 -5 2 1070.43 986.20 13.04 o 0 -5 2 2597.24 2630.83 31.57 o 1 -5 2 1141.28 1121.57 21.74 o 2 -5 2 735.77 744.16 11.75 o 3 -5 2 629.23 607.84 15.07 o 4 -5 2 13.27 15.11 7.90 o -4 -4 2 222.41 226.55 6.85 o -3 -4 2 961.51 959.02 17.88 o -2 -4 2 316.49 313.62 5.63 o -1 -4 2 519.88 533.68 7.24 o 0 -4 2 164.28 184.27 4.29 o 1 -4 2 24.60 40.03 3.17 o 2 -4 2 252.86 274.21 5.80 o 3 -4 2 683.04 676.23 16.07 o 4 -4 2 263.11 272.18 13.13 o -4 -3 2 16.29 5.73 5.50 o -3 -3 2 220.11 170.23 6.59 o -2 -3 2 863.04 851.14 13.37 o -1 -3 2 1810.11 1821.33 28.28 o 0 -3 2 3696.91 3773.05 50.92 o 1 -3 2 1516.74 1471.88 27.37 o 2 -3 2 999.38 959.55 22.77 o 3 -3 2 667.37 672.14 17.11 o 4 -3 2 9.84 8.28 5.73 o -4 -2 2 413.72 438.90 11.96 o -3 -2 2 985.94 951.50 14.15 o -2 -2 2 934.84 943.77 13.32 o -1 -2 2 191.09 200.26 2.88 o 0 -2 2 163.51 152.08 3.62 o 1 -2 2 144.04 130.81 4.56 o 2 -2 2 302.65 324.57 6.33 o 3 -2 2 512.53 520.63 20.11 o 4 -2 2 363.53 421.50 30.96 o -4 -1 2 31.38 36.42 6.16 o -3 -1 2 246.30 220.04 6.20 o -2 -1 2 355.44 350.09 5.75 o -1 -1 2 2026.24 2131.51 28.69 o 0 -1 2 3243.91 3308.58 45.41 o 1 -1 2 2941.06 2838.86 63.15 o 2 -1 2 2537.09 2566.35 36.16 o 3 -1 2 471.50 413.28 20.43 o 4 -1 2 49.87 38.55 12.84 o -4 0 2 397.66 445.92 15.08 o -3 0 2 869.94 866.33 15.15 o -2 0 2 4190.91 4146.27 75.73 o -1 0 2 1354.87 1441.36 27.11 o 0 0 2 34.22 37.01 1.13 o 1 0 2 15.30 17.65 1.38 o 2 0 2 817.49 872.66 15.97 o 3 0 2 436.18 326.44 31.03 o 4 0 2 262.47 293.69 21.94 o -4 1 2 29.96 30.19 5.72 o -3 1 2 245.84 248.74 14.37 o -2 1 2 367.02 350.34 6.30 o -1 1 2 2303.62 2182.62 29.00 o 0 1 2 3137.89 3348.87 49.46 o 1 1 2 2854.98 2897.89 38.36 o 2 1 2 2508.50 2532.60 30.32 o 3 1 2 436.07 362.05 14.81 o 4 1 2 51.95 44.04 15.72 o -4 2 2 400.69 415.45 13.64 o -3 2 2 935.95 949.89 18.97 o -2 2 2 882.56 926.85 12.45 o -1 2 2 234.00 198.56 2.76 o 0 2 2 181.08 155.69 2.76 o 1 2 2 127.21 129.85 3.18 o 2 2 2 314.36 316.49 5.62 o 3 2 2 515.37 497.57 9.77 o -4 3 2 13.00 13.30 6.37 o -3 3 2 243.41 184.81 20.01 o -2 3 2 848.43 846.87 16.44 o -1 3 2 1833.30 1792.63 24.13 o 0 3 2 3785.18 3895.44 65.52 o 1 3 2 1480.63 1448.21 18.41 o 2 3 2 911.83 933.71 16.38 o 3 3 2 695.85 677.25 13.96 o 4 3 2 3.59 0.00 11.98 o -4 4 2 209.91 222.08 23.42 o -3 4 2 997.28 959.43 21.94 o -2 4 2 328.79 304.98 8.54 o -1 4 2 509.73 509.55 7.18 o 0 4 2 153.46 187.81 3.78 o 1 4 2 15.61 26.97 3.68 o 2 4 2 263.28 269.89 6.08 o 3 4 2 675.76 699.26 17.12 o 4 4 2 236.21 274.33 19.98 o -4 5 2 13.11 0.00 16.33 o -3 5 2 250.28 262.53 8.42 o -2 5 2 368.76 380.84 8.18 o -1 5 2 953.71 1010.25 25.21 o 0 5 2 2599.56 2691.23 43.09 o 1 5 2 1201.69 1148.33 21.37 o 2 5 2 788.50 762.05 15.43 o 3 5 2 652.42 603.99 28.92 o 4 5 2 5.26 9.19 11.74 o -4 6 2 239.03 285.45 25.18 o -3 6 2 654.39 665.70 15.85 o -2 6 2 735.36 765.29 13.33 o -1 6 2 15.12 15.99 7.32 o 0 6 2 43.66 46.31 4.73 o 1 6 2 92.66 64.83 6.61 o 2 6 2 210.18 210.76 10.30 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