#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/71/2217192.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_2217192_Fobs loop_ _publ_author_name 'Tang, Jun-jie' 'Chen, Jing' 'Wang, Jin-tang' 'Lu, Ai-hua' 'Chen, You-sheng' _publ_section_title ; 4-Bromo-2,6-dimethylanilinium bromide monohydrate ; _journal_coeditor_code LW2046 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o244 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.980 _cell_angle_gamma 90.000 _cell_length_a 7.1630 _cell_length_b 18.6490 _cell_length_c 8.4770 _exptl_crystal_F_000 580.00 _reflns_d_resolution_high 0.8117 _[local]_cod_data_source_file lw2046Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' J in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 238.03 _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+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 22598.18 23438.78 180.19 o 4 0 0 1082.03 1041.66 50.52 o 6 0 0 7.39 4.07 52.65 o 8 0 0 0.51 12.76 69.66 o 1 1 0 2008.64 2292.06 34.36 o 2 1 0 16.77 20.66 18.83 o 3 1 0 101.32 132.74 31.02 o 4 1 0 174.53 168.67 38.07 o 5 1 0 1554.80 1782.86 76.03 o 6 1 0 172.07 133.72 62.03 o 7 1 0 87.23 137.99 68.56 o 8 1 0 204.07 246.85 72.99 o 0 2 0 871.01 797.52 17.72 o 1 2 0 26.66 15.87 11.17 o 2 2 0 10863.20 11952.61 122.29 o 3 2 0 8726.30 8300.38 131.69 o 4 2 0 1822.36 1994.96 73.98 o 5 2 0 4120.07 4375.41 121.21 o 6 2 0 509.50 470.76 74.64 o 7 2 0 251.40 282.06 75.10 o 8 2 0 42.24 52.68 75.88 o 1 3 0 1770.49 1862.39 37.51 o 2 3 0 8509.61 9345.97 107.64 o 3 3 0 1744.18 1897.49 57.00 o 4 3 0 4480.14 4811.14 105.65 o 5 3 0 1916.80 2036.37 89.27 o 6 3 0 1077.97 1195.65 84.70 o 7 3 0 763.53 885.45 87.00 o 8 3 0 13.40 67.62 85.64 o 0 4 0 2591.82 2072.69 41.76 o 1 4 0 44.70 76.84 17.11 o 2 4 0 608.22 583.74 30.90 o 3 4 0 990.46 1118.18 47.44 o 4 4 0 345.26 276.54 45.86 o 5 4 0 864.35 980.64 68.76 o 6 4 0 444.83 433.83 70.59 o 7 4 0 362.34 429.23 79.64 o 8 4 0 98.33 78.82 79.18 o 1 5 0 47747.83 47301.79 350.89 o 2 5 0 1381.40 1346.69 45.94 o 3 5 0 7287.01 7322.43 116.94 o 4 5 0 887.01 881.09 54.98 o 5 5 0 457.22 411.62 61.02 o 6 5 0 6.78 66.75 58.58 o 7 5 0 2.55 74.03 74.03 o 8 5 0 13.79 100.91 81.84 o 0 6 0 2908.20 2688.08 59.55 o 1 6 0 78.28 126.12 25.03 o 2 6 0 759.11 730.85 40.39 o 3 6 0 1972.19 1979.44 65.43 o 4 6 0 26.89 45.80 37.29 o 5 6 0 17.92 9.64 45.65 o 6 6 0 212.87 170.18 66.53 o 7 6 0 155.60 223.54 72.56 o 8 6 0 18.72 21.91 84.03 o 1 7 0 14069.82 13157.38 166.65 o 2 7 0 2350.46 2406.62 68.18 o 3 7 0 3806.49 3845.13 93.29 o 4 7 0 7056.59 6636.28 133.27 o 5 7 0 61.95 37.63 51.96 o 6 7 0 882.48 791.52 73.50 o 7 7 0 0.46 67.74 67.74 o 0 8 0 130.61 133.12 30.41 o 1 8 0 605.08 579.89 41.63 o 2 8 0 318.12 390.31 42.82 o 3 8 0 4782.76 5078.88 113.61 o 4 8 0 2108.63 2121.37 82.86 o 5 8 0 422.17 342.71 58.22 o 6 8 0 1301.56 1272.91 86.92 o 7 8 0 140.34 166.09 72.37 o 1 9 0 2207.60 2261.39 73.12 o 2 9 0 4192.06 4305.12 105.59 o 3 9 0 1.34 40.74 42.73 o 4 9 0 1170.15 1152.28 71.15 o 5 9 0 102.53 54.33 57.39 o 6 9 0 512.32 523.46 71.74 o 7 9 0 85.04 79.16 79.16 o 0 10 0 11086.55 11802.35 166.43 o 1 10 0 2213.02 2190.04 79.51 o 2 10 0 6947.06 6836.56 137.01 o 3 10 0 1670.02 1591.12 77.79 o 4 10 0 2278.97 2323.17 90.79 o 5 10 0 251.29 133.51 62.70 o 6 10 0 143.46 137.67 64.59 o 7 10 0 32.85 2.83 71.09 o 1 11 0 2031.74 2089.67 82.71 o 2 11 0 880.26 960.48 64.59 o 3 11 0 667.76 715.71 62.26 o 4 11 0 385.98 308.53 57.80 o 5 11 0 32.04 2.40 59.91 o 6 11 0 2.37 52.65 67.72 o 7 11 0 0.29 20.24 70.42 o 0 12 0 11579.08 10158.88 182.95 o 1 12 0 33.65 79.11 46.46 o 2 12 0 5442.47 5234.82 132.53 o 3 12 0 1013.62 854.48 75.43 o 4 12 0 340.78 265.13 61.50 o 5 12 0 694.83 573.08 76.66 o 6 12 0 47.84 69.88 69.88 o 7 12 0 198.20 217.09 78.18 o 1 13 0 70.52 24.14 52.73 o 2 13 0 0.97 53.85 53.85 o 3 13 0 898.57 935.08 79.79 o 4 13 0 8.41 61.22 61.22 o 5 13 0 1245.98 1262.52 87.15 o 6 13 0 85.48 16.99 70.00 o 0 14 0 3596.38 3712.19 121.50 o 1 14 0 1971.01 2104.97 94.51 o 2 14 0 69.51 31.38 59.50 o 3 14 0 2673.72 2703.14 111.04 o 4 14 0 6.76 164.94 58.96 o 5 14 0 814.44 771.84 86.37 o 6 14 0 64.40 17.49 76.63 o 1 15 0 1862.09 1842.89 98.91 o 2 15 0 707.21 672.88 79.52 o 3 15 0 1198.87 1255.56 88.56 o 4 15 0 625.46 563.43 80.38 o 5 15 0 228.87 91.78 76.75 o 6 15 0 4.57 35.89 79.18 o 0 16 0 439.47 485.11 70.76 o 1 16 0 7.58 2.66 65.80 o 2 16 0 2559.58 2606.57 113.00 o 3 16 0 59.23 21.94 64.90 o 4 16 0 174.33 119.27 76.51 o 5 16 0 47.86 46.96 73.12 o 1 17 0 3406.66 3373.80 133.79 o 2 17 0 1.06 63.38 63.38 o 3 17 0 722.02 814.11 81.56 o 4 17 0 22.53 5.83 74.19 o 5 17 0 11.73 68.97 76.28 o 0 18 0 238.20 149.50 74.82 o 1 18 0 290.35 265.51 77.56 o 2 18 0 33.02 48.83 72.76 o 3 18 0 302.99 290.58 75.57 o 4 18 0 409.57 621.51 79.02 o 5 18 0 22.55 21.33 71.24 o 1 19 0 14.09 29.53 71.00 o 2 19 0 898.47 816.13 87.03 o 3 19 0 42.67 20.82 73.52 o 4 19 0 848.71 753.62 91.00 o 0 20 0 4.45 99.80 71.40 o 1 20 0 25.61 3.03 77.97 o 2 20 0 90.50 33.05 76.42 o 3 20 0 151.54 123.78 76.44 o 4 20 0 427.27 199.27 87.52 o 1 21 0 1213.62 1261.05 101.77 o 2 21 0 4.93 54.52 74.57 o 3 21 0 389.08 445.20 80.55 o 0 22 0 1065.02 1065.74 100.18 o 1 22 0 34.70 105.13 78.59 o 2 22 0 508.73 263.84 88.05 o -7 0 1 1173.38 1083.85 85.18 o -5 0 1 430.25 504.14 57.44 o -3 0 1 21.00 19.28 25.24 o -1 0 1 726.74 752.49 19.79 o 1 0 1 15121.53 15226.94 127.00 o 3 0 1 23128.43 24227.16 236.73 o 5 0 1 2670.10 2387.33 89.59 o 7 0 1 245.20 219.39 66.06 o -8 1 1 0.15 65.45 79.25 o -7 1 1 1253.43 1503.64 92.71 o -6 1 1 302.18 284.72 65.04 o -5 1 1 985.33 1101.50 64.81 o -4 1 1 3920.31 3497.86 81.04 o -3 1 1 1109.20 1167.21 40.15 o -2 1 1 56657.23 58738.11 387.86 o -1 1 1 1849.60 2105.78 34.10 o 0 1 1 1164.70 1082.22 16.29 o 1 1 1 11279.72 10761.45 107.58 o 2 1 1 1602.08 1559.43 45.93 o 3 1 1 4522.88 4176.18 93.84 o 4 1 1 808.34 711.10 54.10 o 5 1 1 415.66 416.74 57.30 o 6 1 1 21.93 57.32 60.52 o 7 1 1 153.21 98.81 74.05 o -8 2 1 9.94 50.07 83.39 o -7 2 1 255.60 248.05 72.27 o -6 2 1 42.07 52.57 58.05 o -5 2 1 2246.38 2306.40 82.28 o -4 2 1 100.57 114.48 33.25 o -3 2 1 8408.81 9032.40 118.03 o -2 2 1 2893.80 3020.69 56.33 o -1 2 1 5334.18 5527.61 61.67 o 0 2 1 8068.10 7133.76 52.75 o 1 2 1 1754.64 1836.97 39.93 o 2 2 1 781.06 880.56 37.81 o 3 2 1 1558.54 1517.34 59.16 o 4 2 1 174.12 140.78 48.65 o 5 2 1 1276.98 1219.88 80.58 o 6 2 1 1332.48 1378.61 89.10 o 7 2 1 29.00 47.43 67.95 o -8 3 1 116.81 203.65 82.72 o -7 3 1 20.91 83.00 65.30 o -6 3 1 1194.10 1145.27 80.69 o -5 3 1 92.90 65.42 39.80 o -4 3 1 10263.72 10638.12 147.61 o -3 3 1 369.06 350.43 30.96 o -2 3 1 14650.15 14545.74 151.48 o -1 3 1 174.89 174.67 15.47 o 0 3 1 8842.94 9258.45 71.97 o 1 3 1 3376.93 3340.78 56.72 o 2 3 1 329.88 335.81 29.72 o 3 3 1 230.82 203.65 37.11 o 4 3 1 196.42 237.72 49.66 o 5 3 1 677.52 612.17 76.22 o 6 3 1 34.58 31.48 69.79 o 7 3 1 428.78 350.22 85.54 o -8 4 1 399.66 456.09 91.06 o -7 4 1 90.13 2.64 69.13 o -6 4 1 593.76 466.36 67.11 o -5 4 1 2447.96 2552.62 84.77 o -4 4 1 228.15 252.82 40.12 o -3 4 1 10139.14 10456.59 140.74 o -2 4 1 651.08 655.52 31.90 o -1 4 1 8003.56 7527.02 90.85 o 0 4 1 5004.63 4547.38 46.12 o 1 4 1 389.29 451.38 25.68 o 2 4 1 3932.61 4102.39 77.60 o 3 4 1 3020.14 3094.47 81.71 o 4 4 1 1652.07 1633.52 77.49 o 5 4 1 771.39 938.05 72.09 o 6 4 1 438.75 532.51 80.60 o 7 4 1 3.54 71.81 76.20 o -8 5 1 220.05 116.49 88.99 o -7 5 1 234.75 203.90 76.43 o -6 5 1 413.30 313.22 65.01 o -5 5 1 391.78 393.82 54.11 o -4 5 1 1200.80 1115.50 59.21 o -3 5 1 40.62 43.08 31.77 o -2 5 1 2771.84 2658.77 62.22 o -1 5 1 281.01 275.52 23.93 o 0 5 1 5021.76 4555.93 72.47 o 1 5 1 6776.26 6446.58 91.61 o 2 5 1 8003.57 8324.76 117.90 o 3 5 1 1008.10 1053.54 52.39 o 4 5 1 6577.03 7093.82 142.25 o 5 5 1 11.72 40.86 56.44 o 6 5 1 994.88 922.17 88.51 o 7 5 1 122.49 235.31 80.21 o -8 6 1 521.75 681.71 89.17 o -7 6 1 110.06 115.04 69.40 o -6 6 1 2230.47 2398.97 100.24 o -5 6 1 387.93 385.10 55.28 o -4 6 1 177.63 101.61 41.18 o -3 6 1 3411.55 3364.43 83.31 o -2 6 1 3902.43 3849.17 78.76 o -1 6 1 3827.89 3625.57 70.33 o 0 6 1 13876.96 13821.96 169.22 o 1 6 1 554.43 535.60 31.31 o 2 6 1 10652.13 10869.50 145.07 o 3 6 1 564.57 611.01 49.08 o 4 6 1 690.78 681.30 60.12 o 5 6 1 1.51 43.28 58.46 o 6 6 1 1.37 92.24 65.35 o 7 6 1 122.11 169.60 81.05 o -8 7 1 134.33 268.26 84.40 o -7 7 1 3.87 73.69 75.49 o -6 7 1 784.80 647.03 79.89 o -5 7 1 433.82 471.69 61.00 o -4 7 1 277.76 334.11 46.75 o -3 7 1 920.40 977.76 53.48 o -2 7 1 170.24 208.51 31.96 o -1 7 1 6375.38 5544.92 96.20 o 0 7 1 1795.29 1675.66 36.94 o 1 7 1 8926.07 9229.39 129.82 o 2 7 1 6392.84 6666.04 114.63 o 3 7 1 198.43 156.88 44.28 o 4 7 1 2266.85 2080.07 87.93 o 5 7 1 1194.72 1464.48 83.10 o 6 7 1 475.50 417.38 79.88 o 7 7 1 1351.22 1213.99 108.17 o -8 8 1 0.04 76.39 82.14 o -7 8 1 290.19 334.45 76.89 o -6 8 1 77.51 2.46 61.91 o -5 8 1 3648.44 3590.53 113.84 o -4 8 1 223.69 229.36 50.68 o -3 8 1 14153.84 14555.01 203.50 o -2 8 1 62.96 85.60 31.17 o -1 8 1 14059.35 13749.14 162.44 o 0 8 1 55.58 33.58 20.91 o 1 8 1 2039.94 1919.26 62.26 o 2 8 1 1978.66 2152.17 73.45 o 3 8 1 1.92 13.33 37.75 o 4 8 1 78.00 69.37 48.76 o 5 8 1 13.02 47.10 57.19 o 6 8 1 629.17 611.74 85.39 o 7 8 1 0.14 37.49 74.20 o -7 9 1 87.26 29.08 76.57 o -6 9 1 556.35 525.90 77.85 o -5 9 1 334.11 433.01 61.11 o -4 9 1 2510.15 2363.89 95.12 o -3 9 1 5.36 35.31 38.53 o -2 9 1 2462.55 2605.81 78.88 o -1 9 1 395.69 396.32 42.61 o 0 9 1 218.09 202.64 40.08 o 1 9 1 874.58 983.05 53.59 o 2 9 1 799.49 804.68 52.00 o 3 9 1 652.50 626.04 57.67 o 4 9 1 1202.67 985.30 74.52 o 5 9 1 1522.24 1364.50 93.12 o 6 9 1 65.64 22.50 71.80 o 7 9 1 200.41 241.49 86.19 o -7 10 1 171.89 255.72 78.39 o -6 10 1 499.15 668.64 74.39 o -5 10 1 942.75 987.58 80.16 o -4 10 1 796.98 787.11 67.99 o -3 10 1 1316.85 1231.48 70.91 o -2 10 1 592.40 594.96 53.05 o -1 10 1 2628.45 2542.14 78.92 o 0 10 1 7245.88 6729.79 92.87 o 1 10 1 5549.00 5470.78 122.59 o 2 10 1 3149.91 3155.92 97.05 o 3 10 1 2547.05 2612.73 91.47 o 4 10 1 125.79 143.54 55.11 o 5 10 1 990.44 686.68 84.25 o 6 10 1 27.40 34.52 72.49 o 7 10 1 363.41 417.96 91.01 o -7 11 1 461.24 568.74 87.73 o -6 11 1 74.51 25.29 72.67 o -5 11 1 891.14 868.72 79.72 o -4 11 1 24.83 63.98 55.02 o -3 11 1 13.90 4.12 45.36 o -2 11 1 379.58 317.35 50.81 o -1 11 1 5527.28 5343.08 125.04 o 0 11 1 1241.98 1286.50 59.27 o 1 11 1 5750.16 5670.36 129.39 o 2 11 1 2306.89 2233.73 88.91 o 3 11 1 1487.02 1364.13 77.41 o 4 11 1 686.60 676.42 73.65 o 5 11 1 146.85 7.89 68.40 o 6 11 1 15.14 29.52 75.04 o -7 12 1 144.26 89.09 87.71 o -6 12 1 28.39 26.24 72.98 o -5 12 1 55.35 119.85 62.75 o -4 12 1 82.01 128.69 57.31 o -3 12 1 163.20 162.40 54.54 o -2 12 1 562.46 582.88 60.00 o -1 12 1 92.23 82.68 45.98 o 0 12 1 533.17 668.66 72.53 o 1 12 1 2900.85 2944.54 101.19 o 2 12 1 0.05 16.89 51.27 o 3 12 1 3284.17 3216.20 112.84 o 4 12 1 246.06 353.16 62.92 o 5 12 1 1085.76 974.32 88.51 o 6 12 1 558.76 560.91 91.32 o -7 13 1 29.97 16.25 80.40 o -6 13 1 749.61 652.18 92.07 o -5 13 1 157.71 89.37 71.86 o -4 13 1 4494.36 4358.90 139.88 o -3 13 1 88.83 194.79 52.60 o -2 13 1 11448.28 11710.60 205.23 o -1 13 1 1854.38 1858.78 85.85 o 0 13 1 3485.28 3563.90 78.42 o 1 13 1 287.83 308.19 58.67 o 2 13 1 113.90 183.14 58.37 o 3 13 1 4.02 38.63 57.82 o 4 13 1 159.48 104.74 65.93 o 5 13 1 5.31 11.43 73.37 o 6 13 1 4.28 65.66 77.16 o -6 14 1 15.06 52.90 80.71 o -5 14 1 267.36 166.46 73.81 o -4 14 1 39.50 72.88 62.22 o -3 14 1 1097.11 1081.67 87.57 o -2 14 1 406.27 443.83 66.55 o -1 14 1 330.29 302.40 65.04 o 0 14 1 863.99 882.19 53.73 o 1 14 1 205.38 208.91 62.67 o 2 14 1 91.95 176.55 58.22 o 3 14 1 531.34 523.55 70.62 o 4 14 1 1068.35 918.52 89.56 o 5 14 1 6.24 26.69 69.81 o 6 14 1 717.34 641.42 97.75 o -6 15 1 343.65 264.38 85.66 o -5 15 1 398.39 270.66 84.23 o -4 15 1 1347.34 1323.77 101.71 o -3 15 1 37.73 48.21 62.92 o -2 15 1 130.99 180.38 61.40 o -1 15 1 2347.94 2503.43 104.13 o 0 15 1 4124.58 4180.91 165.81 o 1 15 1 2742.30 2981.68 115.38 o 2 15 1 1124.83 1176.81 88.56 o 3 15 1 833.45 823.94 82.55 o 4 15 1 290.03 263.05 74.98 o 5 15 1 2.71 128.92 75.18 o -6 16 1 141.08 242.95 84.46 o -5 16 1 0.04 140.09 77.94 o -4 16 1 34.00 53.28 70.25 o -3 16 1 24.53 66.68 66.68 o -2 16 1 253.78 222.90 69.26 o -1 16 1 123.94 159.72 65.57 o 0 16 1 1067.55 1121.53 62.69 o 1 16 1 1289.02 1353.30 93.77 o 2 16 1 985.96 859.87 85.37 o 3 16 1 967.87 1003.48 88.77 o 4 16 1 458.54 398.74 82.06 o 5 16 1 588.24 677.13 87.96 o -5 17 1 209.97 83.81 86.26 o -4 17 1 174.26 290.27 77.75 o -3 17 1 218.35 321.98 74.46 o -2 17 1 110.11 89.79 69.55 o -1 17 1 177.31 201.77 72.58 o 0 17 1 3.63 97.14 98.07 o 1 17 1 174.39 272.01 69.02 o 2 17 1 1554.34 1438.12 103.01 o 3 17 1 58.16 38.53 73.05 o 4 17 1 1039.15 1037.73 98.84 o 5 17 1 151.70 58.57 83.99 o -5 18 1 750.44 702.22 96.23 o -4 18 1 37.17 57.30 81.43 o -3 18 1 2012.90 2012.37 122.65 o -2 18 1 195.35 180.05 76.55 o -1 18 1 2462.14 2377.63 129.55 o 0 18 1 968.89 1014.96 65.45 o 1 18 1 847.33 642.60 91.73 o 2 18 1 338.64 344.43 77.63 o 3 18 1 14.59 61.26 72.97 o 4 18 1 30.16 9.51 78.65 o -4 19 1 3.72 16.37 77.28 o -3 19 1 50.84 141.44 79.63 o -2 19 1 48.68 0.00 77.74 o -1 19 1 705.32 677.18 98.34 o 0 19 1 0.47 65.78 49.37 o 1 19 1 370.41 367.54 83.80 o 2 19 1 2.55 30.90 77.29 o 3 19 1 18.29 50.28 72.52 o 4 19 1 20.04 106.64 75.72 o -4 20 1 44.49 114.03 81.21 o -3 20 1 1087.05 1256.83 106.44 o -2 20 1 108.77 217.68 79.57 o -1 20 1 1050.20 1018.30 105.53 o 0 20 1 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