#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/23/2202329.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_2202329_Fobs loop_ _publ_author_name 'Jones, Peter G.' 'Lozano, Virginia' _publ_section_title ; A second polymorph of 2,5-dibromoanilinium bromide ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1092 _journal_page_last o1094 _journal_volume 59 _journal_year 2003 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.815 _cell_angle_gamma 90.000 _cell_length_a 8.3640 _cell_length_b 6.5476 _cell_length_c 8.5472 _exptl_crystal_F_000 308.00 _reflns_d_resolution_high 0.7099 _[local]_cod_data_source_file bt6297Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 25brani in P2(1)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 236.13 _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' '-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 1 0 0 20.66 25.86 1.45 o 2 0 0 116.48 144.97 8.36 o 3 0 0 2442.99 3007.41 54.56 o 4 0 0 26.30 34.04 4.52 o 5 0 0 4291.23 4919.43 152.18 o 6 0 0 3290.19 3529.24 43.81 o 7 0 0 806.46 892.26 36.08 o 8 0 0 2955.71 3157.47 48.43 o 9 0 0 1.99 4.31 11.07 o 10 0 0 258.75 283.62 23.77 o 11 0 0 212.67 201.08 19.95 o 1 1 0 173.71 201.36 3.56 o 2 1 0 4119.80 4374.14 61.60 o 3 1 0 847.99 924.75 11.74 o 4 1 0 11603.55 11862.73 135.09 o 5 1 0 57.97 66.64 4.80 o 6 1 0 37.63 36.16 5.63 o 7 1 0 20.14 23.48 7.31 o 8 1 0 0.03 -1.56 6.93 o 9 1 0 873.20 930.18 21.66 o 10 1 0 1171.85 1220.23 27.03 o 11 1 0 239.21 241.25 15.58 o 0 2 0 55759.23 52474.14 175.48 o 1 2 0 27.39 26.29 1.74 o 2 2 0 125.90 127.86 3.73 o 3 2 0 1704.06 1854.08 41.21 o 4 2 0 11.89 12.60 2.76 o 5 2 0 3503.10 3482.83 74.18 o 6 2 0 2709.92 2721.30 41.56 o 7 2 0 667.64 696.33 26.15 o 8 2 0 2531.71 2465.63 50.55 o 9 2 0 1.97 -2.29 7.93 o 10 2 0 231.23 232.25 14.54 o 11 2 0 184.05 201.67 17.15 o 1 3 0 462.35 399.60 14.44 o 2 3 0 2158.95 2274.76 50.32 o 3 3 0 586.77 607.17 7.65 o 4 3 0 8122.72 7962.70 136.26 o 5 3 0 21.14 17.83 4.60 o 6 3 0 43.94 38.92 5.71 o 7 3 0 13.06 11.59 5.86 o 8 3 0 0.35 6.36 10.21 o 9 3 0 673.24 598.59 23.50 o 10 3 0 880.94 853.29 28.08 o 0 4 0 22399.55 23062.35 191.31 o 1 4 0 20.06 18.99 2.78 o 2 4 0 66.60 62.91 4.49 o 3 4 0 862.63 850.07 13.10 o 4 4 0 4.89 3.65 4.50 o 5 4 0 2139.14 2105.51 27.60 o 6 4 0 1610.74 1473.26 38.21 o 7 4 0 404.59 343.85 15.18 o 8 4 0 1597.45 1482.80 41.33 o 9 4 0 2.31 9.73 15.01 o 10 4 0 165.18 145.72 22.49 o 1 5 0 375.39 354.29 13.31 o 2 5 0 892.72 856.99 33.09 o 3 5 0 269.80 280.33 10.37 o 4 5 0 4157.92 3865.50 72.55 o 5 5 0 5.26 6.60 6.65 o 6 5 0 38.07 25.90 7.89 o 7 5 0 4.21 4.86 8.22 o 8 5 0 1.26 -6.64 9.81 o 9 5 0 408.43 415.32 30.56 o 0 6 0 9131.34 8841.93 89.04 o 1 6 0 4.77 2.62 7.29 o 2 6 0 10.50 6.77 5.49 o 3 6 0 429.79 420.77 13.65 o 4 6 0 5.28 10.03 6.35 o 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12.17 o 7 0 1 290.44 326.35 18.50 o 8 0 1 46.87 71.66 12.46 o 9 0 1 0.63 -4.26 10.48 o 10 0 1 604.55 614.06 27.45 o -11 1 1 0.03 -3.36 9.37 o -10 1 1 57.44 62.21 11.09 o -9 1 1 108.83 119.93 10.99 o -8 1 1 91.21 95.17 8.96 o -7 1 1 6085.87 6414.95 105.61 o -6 1 1 686.57 801.28 11.02 o -5 1 1 4030.07 4771.01 36.50 o -4 1 1 2413.72 2770.93 19.41 o -2 1 1 1311.44 1473.74 15.22 o -1 1 1 254.86 244.76 3.38 o 0 1 1 52.92 54.22 2.08 o 1 1 1 32632.42 25211.41 272.19 o 2 1 1 659.96 676.37 17.00 o 3 1 1 441.46 473.24 7.65 o 4 1 1 162.47 194.18 6.65 o 5 1 1 2.36 4.81 3.31 o 6 1 1 2649.54 2669.63 56.28 o 7 1 1 2609.77 2628.72 44.70 o 8 1 1 402.25 413.11 15.29 o 9 1 1 1174.13 1162.38 29.00 o 10 1 1 16.89 17.94 9.57 o -11 2 1 565.01 549.38 20.51 o -10 2 1 295.03 295.29 17.87 o -9 2 1 1960.22 2112.14 60.92 o -8 2 1 1107.22 1107.29 21.51 o -7 2 1 3.96 5.67 4.95 o -6 2 1 25.19 25.11 4.16 o -5 2 1 41.56 44.03 4.31 o -4 2 1 4.46 5.67 2.51 o -3 2 1 18650.45 18557.88 170.45 o -2 2 1 1046.12 1084.54 16.02 o -1 2 1 244.61 261.96 9.51 o 0 2 1 158.44 142.76 7.27 o 1 2 1 18.71 36.28 2.75 o 2 2 1 6941.34 6366.18 93.17 o 3 2 1 3411.51 3544.46 100.65 o 4 2 1 804.53 805.01 20.18 o 5 2 1 7686.24 7415.98 96.55 o 6 2 1 98.41 85.03 6.10 o 7 2 1 254.07 243.84 11.71 o 8 2 1 36.09 45.28 8.32 o 9 2 1 0.61 2.61 7.94 o 10 2 1 533.54 554.81 22.21 o -10 3 1 42.62 30.13 12.31 o -9 3 1 88.55 81.84 13.23 o -8 3 1 81.45 79.79 9.95 o -7 3 1 4415.99 4015.98 85.19 o -6 3 1 511.80 491.28 13.19 o -5 3 1 2768.01 2776.24 44.32 o -4 3 1 1785.91 1917.88 43.06 o -3 3 1 18.54 25.11 3.48 o -2 3 1 1016.23 1003.46 24.53 o -1 3 1 146.32 150.56 4.73 o 0 3 1 3.63 7.20 2.68 o 1 3 1 18755.50 17660.17 190.80 o 2 3 1 351.77 337.49 7.85 o 3 3 1 166.91 182.37 6.07 o 4 3 1 119.36 144.71 6.28 o 5 3 1 0.15 -0.38 3.61 o 6 3 1 2016.65 1869.57 32.29 o 7 3 1 1940.88 1885.55 55.53 o 8 3 1 300.92 324.45 35.22 o 9 3 1 863.23 846.84 37.57 o 10 3 1 17.83 14.25 13.01 o -10 4 1 193.75 210.53 25.76 o -9 4 1 1247.73 1132.51 39.93 o -8 4 1 747.02 647.31 29.22 o -7 4 1 1.70 -2.15 6.67 o -6 4 1 17.65 13.45 6.83 o -5 4 1 32.01 25.07 6.35 o -4 4 1 1.01 2.85 3.87 o -3 4 1 9959.66 10127.66 65.43 o -2 4 1 474.57 474.69 9.04 o -1 4 1 223.58 212.16 5.86 o 0 4 1 173.44 167.08 6.82 o 1 4 1 8.84 11.75 3.28 o 2 4 1 3447.46 3469.63 57.36 o 3 4 1 1786.24 1806.21 25.30 o 4 4 1 433.30 402.67 11.24 o 5 4 1 4612.83 4212.65 126.29 o 6 4 1 58.79 57.51 9.24 o 7 4 1 181.07 176.96 13.20 o 8 4 1 17.16 16.51 13.91 o 9 4 1 0.79 -15.01 15.01 o -9 5 1 58.55 46.56 16.84 o -8 5 1 57.01 52.74 12.04 o -7 5 1 2421.01 2287.08 53.84 o -6 5 1 265.49 279.45 14.09 o -5 5 1 1368.64 1376.95 32.35 o -4 5 1 1017.42 1014.81 23.37 o -3 5 1 11.01 12.17 4.96 o -2 5 1 575.61 558.30 10.23 o -1 5 1 64.58 61.47 7.96 o 0 5 1 0.86 2.30 3.85 o 1 5 1 8794.84 9396.82 129.73 o 2 5 1 143.45 152.83 8.60 o 3 5 1 51.92 61.48 8.43 o 4 5 1 80.39 73.58 7.38 o 5 5 1 0.08 7.29 7.22 o 6 5 1 1177.06 1157.74 45.79 o 7 5 1 1081.35 998.97 24.19 o 8 5 1 165.13 167.15 21.59 o 9 5 1 478.54 496.82 32.75 o -8 6 1 398.41 391.92 22.27 o -7 6 1 0.07 -5.53 8.44 o -6 6 1 8.21 -1.90 8.39 o -5 6 1 30.30 27.02 8.03 o -4 6 1 0.33 1.06 6.02 o -3 6 1 4357.37 4272.19 92.03 o -2 6 1 199.02 214.44 9.89 o -1 6 1 77.93 77.53 9.74 o 0 6 1 117.83 123.19 10.70 o 1 6 1 3.02 -1.74 5.27 o 2 6 1 1600.54 1678.82 33.63 o 3 6 1 754.30 712.84 17.32 o 4 6 1 201.51 216.75 11.20 o 5 6 1 2112.01 1991.42 34.18 o 6 6 1 23.11 10.48 8.89 o 7 6 1 110.48 103.18 13.07 o 8 6 1 4.92 13.26 16.96 o -7 7 1 1035.87 1001.77 29.28 o -6 7 1 100.92 102.46 13.79 o -5 7 1 513.93 491.08 18.90 o -4 7 1 471.83 483.92 17.88 o -3 7 1 5.65 15.07 7.71 o -2 7 1 246.20 261.67 12.03 o -1 7 1 13.14 13.82 8.30 o 0 7 1 2.25 1.36 8.37 o 1 7 1 3466.59 3647.60 124.75 o 2 7 1 46.33 50.30 9.09 o 3 7 1 14.32 12.95 7.95 o 4 7 1 51.54 57.31 10.39 o 5 7 1 0.25 4.70 10.54 o 6 7 1 542.89 551.69 26.81 o 7 7 1 469.69 437.05 49.23 o -5 8 1 22.95 26.19 10.63 o -4 8 1 0.69 -3.33 8.84 o -3 8 1 1530.81 1570.76 36.11 o -2 8 1 65.39 58.55 11.87 o -1 8 1 10.21 15.99 10.38 o 0 8 1 49.41 54.62 12.42 o 1 8 1 0.78 -2.67 7.88 o 2 8 1 638.77 626.98 19.24 o 3 8 1 257.29 280.23 15.68 o 4 8 1 76.83 92.41 13.71 o 5 8 1 754.30 760.70 27.26 o -2 9 1 83.98 90.17 15.56 o -1 9 1 0.45 -5.94 11.14 o 0 9 1 3.71 3.09 11.87 o 1 9 1 1132.38 1187.55 32.73 o -11 0 2 370.45 426.13 25.53 o -10 0 2 6.27 1.56 9.38 o -9 0 2 2.12 4.22 9.77 o -8 0 2 213.01 254.87 15.11 o -7 0 2 694.74 779.94 20.33 o -6 0 2 13049.89 14669.19 438.12 o -5 0 2 1314.99 1541.05 20.24 o -4 0 2 4319.71 5218.82 77.50 o -3 0 2 3610.79 4077.21 68.37 o -2 0 2 31.61 54.50 4.05 o -1 0 2 7250.15 6447.92 114.80 o 0 0 2 820.49 784.22 27.31 o 1 0 2 608.17 549.00 17.49 o 2 0 2 20409.36 17727.37 365.71 o 3 0 2 847.18 838.37 14.65 o 4 0 2 124.31 122.68 15.09 o 5 0 2 61.03 70.71 8.07 o 6 0 2 9.23 0.16 7.59 o 7 0 2 2750.07 2661.01 42.13 o 8 0 2 1392.23 1417.70 33.42 o 9 0 2 580.39 585.96 25.31 o 10 0 2 771.72 705.11 27.63 o -11 1 2 53.48 46.02 11.68 o -10 1 2 1001.15 1044.71 26.80 o -9 1 2 359.46 390.08 12.73 o -8 1 2 2232.02 2509.11 28.78 o -7 1 2 319.31 365.93 11.51 o -6 1 2 15.17 19.96 3.94 o -5 1 2 332.40 373.13 7.42 o -4 1 2 183.93 225.74 5.47 o -3 1 2 22.41 24.38 2.40 o -2 1 2 21025.01 18998.80 216.63 o -1 1 2 1289.00 1379.57 14.04 o 0 1 2 1872.15 1791.64 29.71 o 1 1 2 215.35 221.11 5.27 o 2 1 2 48.63 59.85 3.39 o 3 1 2 5366.13 4982.14 100.70 o 4 1 2 2277.73 2352.13 40.45 o 5 1 2 412.35 414.84 11.42 o 6 1 2 3946.35 3798.33 42.11 o 7 1 2 260.16 272.67 12.44 o 8 1 2 193.15 194.66 11.86 o 9 1 2 349.64 378.16 15.57 o 10 1 2 32.91 25.98 9.28 o -11 2 2 332.55 350.96 19.79 o -10 2 2 6.52 8.99 8.75 o -9 2 2 2.31 3.16 7.51 o -8 2 2 190.69 191.74 9.39 o -7 2 2 589.01 621.43 12.21 o -6 2 2 10918.80 11231.58 163.13 o -5 2 2 1020.74 1040.11 24.82 o -4 2 2 3357.33 3695.85 37.56 o -3 2 2 2527.12 2752.61 20.83 o -2 2 2 16.45 26.23 2.10 o -1 2 2 5041.12 5234.15 54.86 o 0 2 2 708.29 732.75 6.16 o 1 2 2 370.09 352.69 7.81 o 2 2 2 15489.37 14075.79 141.17 o 3 2 2 664.90 650.24 11.37 o 4 2 2 93.75 94.78 5.66 o 5 2 2 47.01 48.78 5.23 o 6 2 2 6.55 -2.14 5.08 o 7 2 2 2380.55 2152.93 33.63 o 8 2 2 1188.35 1152.26 26.99 o 9 2 2 503.78 534.37 28.11 o 10 2 2 677.27 681.93 22.55 o -11 3 2 43.29 40.96 14.75 o -10 3 2 726.52 705.74 27.26 o -9 3 2 266.69 235.61 15.34 o -8 3 2 1625.53 1527.87 33.72 o -7 3 2 251.99 254.23 9.46 o -6 3 2 4.06 5.32 3.62 o -5 3 2 253.53 267.35 7.58 o -4 3 2 73.47 84.28 4.46 o -3 3 2 33.74 33.75 3.42 o -2 3 2 13431.79 13264.16 81.42 o -1 3 2 848.58 900.52 17.20 o 0 3 2 850.55 889.09 15.16 o 1 3 2 195.49 192.11 7.00 o 2 3 2 26.93 29.40 2.86 o 3 3 2 3901.30 3806.06 55.48 o 4 3 2 1539.74 1494.94 21.70 o 5 3 2 319.54 301.94 9.51 o 6 3 2 2856.44 2738.70 28.94 o 7 3 2 175.68 166.49 19.46 o 8 3 2 158.36 154.70 15.64 o 9 3 2 264.06 298.72 27.23 o -10 4 2 7.20 -5.42 12.48 o -9 4 2 2.05 2.00 10.62 o -8 4 2 140.98 120.27 13.89 o -7 4 2 400.68 385.51 14.97 o -6 4 2 6711.43 6623.51 96.39 o -5 4 2 570.76 559.82 19.87 o -4 4 2 1836.68 1800.41 17.19 o -3 4 2 1313.74 1345.72 11.65 o -2 4 2 10.23 12.88 3.55 o -1 4 2 2546.10 2638.49 24.01 o 0 4 2 392.80 394.51 8.25 o 1 4 2 143.67 145.56 6.28 o 2 4 2 8374.21 7944.99 92.69 o 3 4 2 351.28 361.18 12.35 o 4 4 2 64.76 70.39 7.26 o 5 4 2 20.58 13.77 7.37 o 6 4 2 4.61 3.20 7.83 o 7 4 2 1579.28 1453.63 50.77 o 8 4 2 758.96 689.21 35.32 o 9 4 2 335.95 341.78 27.54 o -9 5 2 147.55 159.17 21.47 o -8 5 2 852.35 822.32 28.17 o -7 5 2 149.64 157.69 11.77 o -6 5 2 0.80 -6.83 6.86 o -5 5 2 146.90 143.03 9.81 o -4 5 2 23.83 24.27 5.33 o -3 5 2 25.34 30.01 4.92 o -2 5 2 6603.44 6135.54 106.85 o -1 5 2 384.51 418.88 13.85 o 0 5 2 305.00 324.03 9.73 o 1 5 2 124.89 128.55 7.47 o 2 5 2 14.52 13.02 5.18 o 3 5 2 2140.03 2109.03 29.58 o 4 5 2 762.56 766.08 16.78 o 5 5 2 170.03 175.07 11.96 o 6 5 2 1523.33 1402.06 26.72 o 7 5 2 90.25 83.25 14.62 o 8 5 2 103.53 93.52 19.66 o -8 6 2 88.78 73.93 13.03 o -7 6 2 237.69 201.03 13.87 o -6 6 2 3237.01 3167.78 38.16 o -5 6 2 261.37 251.95 13.75 o -4 6 2 787.20 772.69 31.46 o -3 6 2 675.12 684.29 15.37 o -2 6 2 9.40 6.35 7.36 o -1 6 2 1163.55 1250.35 27.82 o 0 6 2 135.12 151.65 11.96 o 1 6 2 52.60 47.93 7.24 o 2 6 2 3683.51 3570.91 57.27 o 3 6 2 137.98 140.90 10.41 o 4 6 2 49.77 45.97 9.26 o 5 6 2 4.12 6.90 8.76 o 6 6 2 4.60 5.32 11.27 o 7 6 2 831.95 769.31 24.14 o -7 7 2 66.27 81.34 15.42 o -6 7 2 0.21 7.59 10.23 o -5 7 2 62.04 57.38 9.94 o -4 7 2 5.89 6.97 8.11 o -3 7 2 13.46 17.41 6.66 o -2 7 2 2567.28 2373.94 35.68 o -1 7 2 132.05 140.76 12.68 o 0 7 2 84.19 88.00 8.56 o 1 7 2 69.05 65.83 8.90 o 2 7 2 6.66 4.83 7.73 o 3 7 2 937.26 937.92 33.38 o 4 7 2 289.52 296.55 21.37 o 5 7 2 65.96 79.61 13.73 o 6 7 2 616.14 650.94 30.62 o -5 8 2 94.69 107.68 13.09 o -4 8 2 259.46 273.43 16.49 o -3 8 2 308.69 339.55 16.10 o -2 8 2 5.64 8.28 9.78 o -1 8 2 443.99 439.96 20.74 o 0 8 2 31.63 34.25 9.21 o 1 8 2 16.04 21.82 9.24 o 2 8 2 1288.88 1342.06 26.68 o 3 8 2 41.74 42.81 12.80 o 4 8 2 31.37 28.20 15.52 o -2 9 2 799.29 843.17 30.21 o -1 9 2 37.43 43.86 13.42 o 0 9 2 15.03 16.57 15.01 o 1 9 2 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