#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:59:50 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180938 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/18/2201826.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_2201826_Fobs loop_ _publ_author_name 'Jones, Peter G.' 'Lozano, Virginia' _publ_section_title ; A second polymorph of 3,5-dibromopyridinium bromide ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o632 _journal_page_last o634 _journal_volume 59 _journal_year 2003 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.574 _cell_angle_gamma 90.000 _cell_length_a 11.6270 _cell_length_b 6.8372 _cell_length_c 10.4344 _exptl_crystal_F_000 584.00 _reflns_d_resolution_high 0.7100 _cod_data_source_file bt6266Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 35br3 in C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 459.11 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 2 0 0 4231.35 4552.82 55.39 o 4 0 0 40414.17 41485.50 366.64 o 6 0 0 2349.68 2361.46 51.25 o 8 0 0 1346.59 1289.43 30.57 o 10 0 0 11621.67 11071.47 122.25 o 12 0 0 4428.36 4258.57 88.33 o 14 0 0 4415.02 4758.74 117.16 o 16 0 0 12.87 16.47 45.92 o 1 1 0 16.67 35.76 3.40 o 3 1 0 56099.43 52856.36 419.26 o 5 1 0 11650.65 12429.98 81.07 o 7 1 0 35123.11 33784.58 254.66 o 9 1 0 138.87 154.05 13.88 o 11 1 0 2581.21 2639.28 50.11 o 13 1 0 8.26 20.47 20.82 o 15 1 0 1564.81 1602.62 64.82 o 0 2 0 210784.78 179471.13 1298.54 o 2 2 0 2298.72 2509.15 22.27 o 4 2 0 30159.98 30170.95 133.06 o 6 2 0 1855.78 1792.83 28.24 o 8 2 0 1088.43 1054.54 24.84 o 10 2 0 9895.68 9404.73 93.00 o 12 2 0 3735.91 3333.12 56.09 o 14 2 0 3868.53 3657.95 71.13 o 1 3 0 50.76 48.77 7.77 o 3 3 0 32725.43 33045.90 377.86 o 5 3 0 6673.91 7020.38 75.73 o 7 3 0 24848.88 23753.83 201.33 o 9 3 0 71.27 52.14 13.18 o 11 3 0 2021.37 2019.87 48.54 o 13 3 0 8.56 10.82 19.13 o 15 3 0 1115.44 1212.55 52.58 o 0 4 0 86538.76 88167.23 508.91 o 2 4 0 658.48 728.84 21.78 o 4 4 0 15748.87 16238.11 203.50 o 6 4 0 987.39 981.85 24.70 o 8 4 0 578.42 553.30 27.15 o 10 4 0 6232.06 5936.49 69.15 o 12 4 0 2273.14 2164.12 43.04 o 14 4 0 2616.56 2540.51 53.51 o 1 5 0 38.35 33.48 12.28 o 3 5 0 14968.86 14797.49 235.15 o 5 5 0 2893.84 2980.40 45.40 o 7 5 0 13057.22 12880.06 111.87 o 9 5 0 14.22 19.54 18.99 o 11 5 0 1262.42 1207.00 44.46 o 13 5 0 7.69 13.22 24.53 o 0 6 0 33677.29 33368.11 470.26 o 2 6 0 193.07 188.72 23.40 o 4 6 0 6812.33 6851.75 100.52 o 6 6 0 377.22 383.01 23.50 o 8 6 0 199.62 217.12 23.88 o 10 6 0 3006.55 2797.55 63.16 o 12 6 0 1027.91 1019.51 50.17 o 1 7 0 11.42 16.15 19.05 o 3 7 0 5552.37 5628.93 75.94 o 5 7 0 1050.90 1088.47 50.55 o 7 7 0 5236.33 5260.93 120.66 o 9 7 0 0.41 -10.80 22.61 o 11 7 0 640.84 679.32 41.97 o 0 8 0 11676.15 11349.84 178.93 o 2 8 0 65.13 68.80 28.55 o 4 8 0 2414.42 2540.92 190.85 o 6 8 0 103.82 79.57 42.16 o 8 8 0 42.04 2.32 33.58 o 1 9 0 1.92 1.38 50.47 o 3 9 0 1654.95 1533.48 138.98 o 5 9 0 319.18 374.39 95.09 o -16 0 1 71.40 67.53 47.52 o -14 0 1 1927.02 1935.64 76.92 o -12 0 1 3492.95 3538.47 81.58 o -10 0 1 6338.65 6424.98 186.58 o -8 0 1 1161.92 1295.27 30.88 o -6 0 1 4214.85 4842.49 44.99 o -4 0 1 16385.38 16408.73 153.95 o -2 0 1 124.02 145.21 15.39 o 0 0 1 1743.84 1725.87 47.22 o 2 0 1 6051.20 6740.81 70.78 o 4 0 1 13228.37 13919.61 167.14 o 6 0 1 38356.77 40334.89 360.05 o 8 0 1 17880.58 18769.63 102.22 o 10 0 1 9204.84 9752.55 100.97 o 12 0 1 2066.89 2135.22 67.26 o 14 0 1 550.14 640.99 50.67 o 16 0 1 596.75 615.22 54.05 o -15 1 1 272.02 302.86 40.03 o -13 1 1 1804.40 1754.50 47.83 o -11 1 1 21.63 101.47 26.13 o -9 1 1 5132.09 5244.80 45.96 o -7 1 1 2.80 11.03 7.61 o -5 1 1 2945.70 3145.67 23.35 o -3 1 1 10687.91 11707.79 80.34 o -1 1 1 6418.77 6855.04 63.51 o 1 1 1 653.80 763.15 12.27 o 3 1 1 45902.46 45312.77 286.37 o 5 1 1 2805.63 2664.17 28.99 o 7 1 1 1.99 18.33 7.99 o 9 1 1 4657.60 4769.32 62.41 o 11 1 1 11078.05 10925.16 180.16 o 13 1 1 6105.70 5984.10 107.26 o 15 1 1 4426.59 4197.47 79.07 o -16 2 1 52.57 59.22 30.44 o -14 2 1 1668.51 1586.56 61.33 o -12 2 1 2905.35 2845.58 48.30 o -10 2 1 5533.08 5693.94 73.02 o -8 2 1 984.25 1032.89 22.95 o -6 2 1 3440.83 3811.90 42.02 o -4 2 1 12728.99 12629.29 88.21 o -2 2 1 123.58 114.42 10.51 o 0 2 1 1111.62 1180.91 30.81 o 2 2 1 4067.66 4264.21 41.59 o 4 2 1 10813.30 10631.75 52.35 o 6 2 1 30616.20 30760.25 280.04 o 8 2 1 14984.36 14830.44 126.68 o 10 2 1 7779.81 7943.52 108.20 o 12 2 1 1749.79 1714.50 40.33 o 14 2 1 470.41 426.58 34.97 o -15 3 1 189.63 215.38 32.93 o -13 3 1 1454.70 1328.34 40.12 o -11 3 1 15.20 20.02 15.52 o -9 3 1 3398.35 3295.30 40.25 o -7 3 1 16.21 13.68 8.71 o -5 3 1 1744.78 1722.71 19.84 o -3 3 1 6929.61 7286.09 73.90 o -1 3 1 5332.63 5187.12 47.29 o 1 3 1 1227.16 1155.30 30.37 o 3 3 1 26859.33 26636.20 159.77 o 5 3 1 1921.06 1812.62 18.85 o 7 3 1 0.07 15.30 8.21 o 9 3 1 3266.25 3223.00 40.67 o 11 3 1 8098.27 7980.06 78.84 o 13 3 1 4570.39 4317.44 61.52 o 15 3 1 3288.43 3108.76 71.46 o -14 4 1 1092.37 1170.09 43.80 o -12 4 1 1686.02 1704.50 39.43 o -10 4 1 3715.78 3697.76 47.82 o -8 4 1 641.17 665.44 29.61 o -6 4 1 2230.50 2426.77 30.84 o -4 4 1 6811.31 7055.43 111.31 o -2 4 1 68.80 59.52 10.81 o 0 4 1 417.88 454.07 20.22 o 2 4 1 1930.11 2031.13 29.27 o 4 4 1 6666.77 6637.69 58.97 o 6 4 1 17091.24 16636.79 144.84 o 8 4 1 9121.98 8811.66 79.03 o 10 4 1 4756.75 4706.50 50.95 o 12 4 1 1071.29 1083.79 35.32 o 14 4 1 296.11 282.39 28.62 o -13 5 1 952.80 890.59 42.92 o -11 5 1 6.87 26.04 23.40 o -9 5 1 1550.78 1509.51 42.06 o -7 5 1 38.32 20.24 15.66 o -5 5 1 743.18 753.04 25.62 o -3 5 1 3836.07 3747.03 57.83 o -1 5 1 3022.70 2979.64 47.39 o 1 5 1 1118.13 1121.58 30.63 o 3 5 1 12073.21 11945.23 116.01 o 5 5 1 992.90 972.30 24.67 o 7 5 1 4.46 6.36 15.26 o 9 5 1 1673.05 1649.26 43.05 o 11 5 1 4399.62 4330.44 74.54 o 13 5 1 2603.90 2569.50 56.23 o -12 6 1 695.85 736.07 43.44 o -10 6 1 1951.78 2020.01 52.46 o -8 6 1 346.62 365.53 26.79 o -6 6 1 1333.65 1331.97 33.89 o -4 6 1 2713.12 2618.59 56.61 o -2 6 1 8.26 5.95 14.67 o 0 6 1 87.99 94.54 16.00 o 2 6 1 833.11 854.02 38.36 o 4 6 1 3293.73 3322.39 62.57 o 6 6 1 7372.37 7323.87 68.75 o 8 6 1 4240.23 4139.87 65.18 o 10 6 1 2153.14 2183.34 54.14 o 12 6 1 485.97 522.61 39.58 o -11 7 1 2.32 -18.60 27.36 o -9 7 1 501.13 547.20 35.32 o -7 7 1 41.45 45.69 19.78 o -5 7 1 231.06 219.90 31.63 o -3 7 1 1842.77 1903.39 78.04 o -1 7 1 1090.90 1124.46 50.18 o 1 7 1 567.61 628.35 33.73 o 3 7 1 4294.10 4223.50 132.46 o 5 7 1 402.23 431.38 37.65 o 7 7 1 10.17 24.33 21.48 o 9 7 1 655.46 694.80 42.74 o 11 7 1 1823.33 1895.46 63.04 o -8 8 1 155.62 153.03 35.76 o -6 8 1 697.18 682.36 57.43 o -4 8 1 796.87 841.83 67.00 o -2 8 1 3.26 20.53 31.71 o 0 8 1 3.63 -3.05 31.73 o 2 8 1 303.86 339.86 42.52 o 4 8 1 1282.58 1301.30 66.81 o 6 8 1 2527.10 2593.49 93.92 o 8 8 1 1556.01 1712.37 68.42 o -5 9 1 49.05 32.58 75.81 o -3 9 1 737.01 752.11 109.72 o -1 9 1 262.22 338.13 73.15 o 1 9 1 198.09 194.32 43.41 o 3 9 1 1194.92 1162.38 86.85 o 5 9 1 132.28 105.55 56.71 o -16 0 2 3134.19 3272.17 117.62 o -14 0 2 3573.87 3463.27 90.72 o -12 0 2 2004.18 2076.79 86.68 o -10 0 2 1441.03 1515.05 56.94 o -8 0 2 1013.30 1061.93 27.40 o -6 0 2 50277.23 48911.83 263.09 o -4 0 2 3785.22 3987.79 33.04 o -2 0 2 36935.09 36969.44 214.52 o 0 0 2 11473.01 11224.37 182.93 o 2 0 2 1362.08 1317.35 19.51 o 4 0 2 111.76 197.26 9.90 o 6 0 2 4470.77 4413.45 43.27 o 8 0 2 3814.14 3961.23 47.68 o 10 0 2 1900.33 1827.59 50.06 o 12 0 2 287.74 324.11 32.70 o 14 0 2 5557.13 5237.07 119.54 o -15 1 2 474.93 418.41 43.25 o -13 1 2 10189.46 9869.00 186.04 o -11 1 2 5149.26 5137.56 66.20 o -9 1 2 24455.84 24061.80 252.32 o -7 1 2 3024.22 2955.61 31.00 o -5 1 2 1922.18 1889.10 28.99 o -3 1 2 9537.56 9867.10 55.33 o -1 1 2 4339.84 4527.56 60.58 o 1 1 2 40727.65 40398.15 241.10 o 3 1 2 1993.33 2098.74 21.46 o 5 1 2 5973.69 6417.43 62.87 o 7 1 2 10124.15 10228.90 132.60 o 9 1 2 1353.30 1365.79 25.86 o 11 1 2 1788.33 1850.68 40.06 o 13 1 2 117.86 113.82 23.34 o 15 1 2 110.41 94.62 30.42 o -14 2 2 3076.59 3059.43 79.74 o -12 2 2 1684.26 1702.36 46.31 o -10 2 2 1197.90 1269.21 29.08 o -8 2 2 850.88 865.88 22.19 o -6 2 2 40516.67 40329.46 333.90 o -4 2 2 3033.61 3105.67 43.58 o -2 2 2 27400.55 27144.01 167.56 o 0 2 2 7625.36 8329.55 126.47 o 2 2 2 892.90 860.60 12.09 o 4 2 2 91.21 136.13 8.64 o 6 2 2 3449.36 3448.84 28.24 o 8 2 2 3256.75 3264.14 37.86 o 10 2 2 1683.01 1690.64 32.56 o 12 2 2 277.28 354.87 87.28 o 14 2 2 4787.74 4649.89 80.01 o -15 3 2 335.00 312.91 35.24 o -13 3 2 7546.89 7439.09 119.50 o -11 3 2 3786.08 3699.43 53.48 o -9 3 2 17351.18 17259.47 213.89 o -7 3 2 2283.73 2324.49 29.32 o -5 3 2 1349.97 1306.53 20.91 o -3 3 2 5503.42 5542.93 55.11 o -1 3 2 2031.51 2111.63 28.99 o 1 3 2 23339.66 22368.59 383.39 o 3 3 2 1344.45 1360.17 20.81 o 5 3 2 4169.25 4199.50 45.90 o 7 3 2 7361.87 7376.65 60.90 o 9 3 2 822.60 833.59 29.84 o 11 3 2 1301.59 1266.76 35.53 o 13 3 2 68.22 66.80 22.32 o 15 3 2 95.31 66.92 30.08 o -14 4 2 1975.12 1954.15 50.39 o -12 4 2 1004.39 957.06 35.28 o -10 4 2 694.33 732.82 27.38 o -8 4 2 522.43 571.99 20.43 o -6 4 2 22915.65 23588.80 213.97 o -4 4 2 1913.87 1971.93 41.91 o -2 4 2 14434.77 14247.66 98.35 o 0 4 2 3749.25 3954.07 43.87 o 2 4 2 302.96 287.57 16.27 o 4 4 2 42.24 100.32 40.62 o 6 4 2 1687.60 1622.08 32.28 o 8 4 2 2106.75 2049.46 31.52 o 10 4 2 1170.69 1122.41 31.11 o 12 4 2 241.37 221.05 23.51 o 14 4 2 3083.48 3099.45 95.00 o -13 5 2 4204.59 4251.93 74.35 o -11 5 2 2088.57 2151.35 53.32 o -9 5 2 9056.90 8953.88 88.62 o -7 5 2 1352.97 1372.44 39.73 o -5 5 2 671.86 704.02 24.94 o -3 5 2 2262.29 2227.41 44.26 o -1 5 2 658.77 665.65 24.64 o 1 5 2 10918.93 10855.18 117.53 o 3 5 2 849.79 881.30 35.40 o 5 5 2 2374.86 2303.59 34.55 o 7 5 2 4199.68 4140.26 55.52 o 9 5 2 292.10 299.69 26.64 o 11 5 2 705.38 681.55 32.85 o 13 5 2 20.63 20.08 24.74 o -12 6 2 431.88 448.62 38.30 o -10 6 2 285.13 318.99 30.79 o -8 6 2 250.61 277.24 25.60 o -6 6 2 9879.11 10275.83 200.74 o -4 6 2 1076.66 1105.58 42.48 o -2 6 2 6260.01 6270.86 98.58 o 0 6 2 1933.71 2013.03 52.59 o 2 6 2 49.39 68.71 18.34 o 4 6 2 7.08 20.04 18.44 o 6 6 2 544.30 546.30 27.25 o 8 6 2 1089.98 1051.21 47.36 o 10 6 2 641.25 655.03 40.95 o 12 6 2 178.76 175.22 36.49 o -11 7 2 889.10 1006.03 52.07 o -9 7 2 3594.34 3715.90 70.59 o -7 7 2 641.51 696.31 32.79 o -5 7 2 243.95 267.82 32.41 o -3 7 2 679.80 641.46 45.28 o -1 7 2 152.97 179.72 27.45 o 1 7 2 4188.92 4027.97 74.30 o 3 7 2 510.05 501.86 37.65 o 5 7 2 1146.85 1098.90 51.90 o 7 7 2 1938.61 1920.63 49.82 o 9 7 2 51.60 37.20 27.04 o -8 8 2 99.48 114.54 36.19 o -6 8 2 3335.79 3393.82 144.75 o -2 8 2 2181.03 2068.38 74.21 o 0 8 2 925.66 866.91 58.32 o 2 8 2 0.49 -1.53 26.97 o 4 8 2 0.34 15.68 29.03 o 6 8 2 106.77 109.77 58.77 o 8 8 2 462.38 476.74 46.89 o -5 9 2 68.65 27.30 45.94 o -3 9 2 147.74 144.98 55.95 o -1 9 2 22.67 30.54 39.69 o 1 9 2 1268.80 1360.52 75.40 o 3 9 2 260.34 175.01 57.49 o 5 9 2 462.25 495.42 59.89 o -16 0 3 106.66 136.89 45.10 o -14 0 3 820.64 833.42 58.02 o -12 0 3 57.61 55.88 30.85 o -10 0 3 21992.07 22105.95 372.13 o -8 0 3 2.53 20.63 10.62 o -6 0 3 19446.17 19796.60 164.47 o -4 0 3 7115.01 7686.04 104.94 o -2 0 3 3062.39 3224.76 83.87 o 0 0 3 66960.77 58993.36 687.46 o 2 0 3 28291.12 27402.27 195.37 o 4 0 3 43259.89 41062.00 255.53 o 6 0 3 6741.49 6717.02 61.88 o 8 0 3 38.69 39.50 12.97 o 10 0 3 52.90 51.08 19.79 o 12 0 3 3653.46 3551.29 70.64 o 14 0 3 1091.98 1085.76 62.17 o -15 1 3 477.80 538.96 43.61 o -13 1 3 3352.16 3478.24 63.23 o -11 1 3 198.73 227.09 24.65 o -9 1 3 242.07 235.06 15.55 o -7 1 3 21776.68 21745.81 229.94 o -5 1 3 3453.99 3532.76 52.58 o -3 1 3 76723.48 69773.47 260.88 o -1 1 3 3904.00 4224.54 40.03 o 1 1 3 24184.87 24251.26 163.99 o 3 1 3 15427.40 16091.82 148.10 o 5 1 3 9728.98 10126.91 85.38 o 7 1 3 14708.65 15133.07 150.16 o 9 1 3 6272.25 6362.69 51.66 o 11 1 3 7660.62 7384.01 83.58 o 13 1 3 2.24 15.01 20.15 o 15 1 3 255.66 293.60 43.02 o -14 2 3 726.52 709.71 50.52 o -12 2 3 61.60 83.93 21.08 o -10 2 3 18708.20 18199.40 215.01 o -8 2 3 2.55 12.62 10.60 o -6 2 3 15946.56 15603.73 105.76 o -4 2 3 5447.61 5664.48 42.63 o -2 2 3 2164.32 2184.02 20.21 o 0 2 3 49598.00 50168.86 501.78 o 2 2 3 21037.80 20129.09 252.73 o 4 2 3 34998.44 34537.61 161.86 o 6 2 3 5410.00 5283.50 32.92 o 8 2 3 42.63 48.52 11.82 o 10 2 3 44.09 31.59 15.17 o 12 2 3 3074.71 3070.56 58.09 o 14 2 3 976.21 932.88 46.24 o -15 3 3 315.35 285.03 42.72 o -13 3 3 2461.02 2539.83 64.90 o -11 3 3 123.76 120.61 18.83 o -9 3 3 140.23 135.56 16.21 o -7 3 3 15179.40 15082.22 103.66 o -5 3 3 2434.67 2505.40 35.20 o -3 3 3 48446.49 46823.57 441.16 o -1 3 3 2429.34 2608.46 36.85 o 1 3 3 13937.88 14138.88 85.65 o 3 3 3 9091.87 9195.84 46.12 o 5 3 3 6410.05 6347.84 47.08 o 7 3 3 10512.17 10641.86 90.86 o 9 3 3 4374.11 4143.26 47.20 o 11 3 3 5858.23 5575.84 72.01 o 13 3 3 3.10 17.13 21.82 o -14 4 3 506.07 502.39 33.36 o -12 4 3 66.29 67.06 20.71 o -10 4 3 11699.17 11628.55 120.88 o -8 4 3 7.48 12.55 11.75 o -6 4 3 9285.18 9361.38 172.13 o -4 4 3 2986.44 3092.02 53.24 o -2 4 3 1082.05 1119.24 20.77 o 0 4 3 25489.61 25733.46 316.64 o 2 4 3 10688.18 10283.92 135.15 o 4 4 3 20246.26 20118.30 251.52 o 6 4 3 3011.02 2965.03 41.12 o 8 4 3 41.52 30.41 12.71 o 10 4 3 24.84 24.85 15.45 o 12 4 3 1845.59 1811.64 42.55 o 14 4 3 700.17 716.00 40.62 o -13 5 3 1351.62 1399.38 51.04 o -11 5 3 45.51 19.03 20.35 o -9 5 3 50.56 40.48 21.10 o -7 5 3 7914.91 8103.52 182.04 o -5 5 3 1358.97 1397.47 30.82 o -3 5 3 23249.26 23044.97 151.56 o -1 5 3 1176.57 1142.49 28.59 o 1 5 3 6311.05 6212.76 135.50 o 3 5 3 4101.75 3997.07 78.40 o 5 5 3 3059.36 3032.99 40.83 o 7 5 3 5639.01 5296.35 59.51 o 9 5 3 2141.15 2065.96 54.51 o 11 5 3 3484.12 3214.06 59.19 o 13 5 3 4.43 -10.40 26.61 o -12 6 3 58.96 72.24 30.81 o -10 6 3 5547.63 5650.20 80.37 o -8 6 3 20.36 27.11 22.15 o -6 6 3 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