#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:22:33 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181226 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/04/2230417.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_2230417_Fobs loop_ _publ_author_name 'Liang, Zu Pei' _publ_section_title ; 4-Bromoanilinium hydrogen phthalate ; _journal_coeditor_code LH5245 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1430 _journal_volume 67 _journal_year 2011 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.671 _cell_angle_gamma 90.000 _cell_length_a 13.0890 _cell_length_b 7.6670 _cell_length_c 14.6900 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.8406 _cod_data_source_file lh5245Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 110217e in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 269.37 _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' 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 -8 0 226.60 190.28 81.32 o 4 -8 0 70.85 132.80 86.33 o 6 -8 0 130.03 150.19 91.80 o 1 -7 0 591.27 672.83 61.85 o 3 -7 0 811.95 974.33 107.06 o 5 -7 0 144.03 189.06 79.42 o 7 -7 0 174.72 247.15 92.18 o 9 -7 0 167.38 99.24 91.65 o 0 -6 0 999.06 1190.95 107.36 o 2 -6 0 111.53 123.99 37.49 o 4 -6 0 590.45 742.74 89.44 o 6 -6 0 1366.62 1248.51 125.44 o 8 -6 0 40.79 17.62 73.96 o 10 -6 0 242.64 303.69 71.49 o 1 -5 0 2602.21 3140.94 135.65 o 3 -5 0 1403.97 1345.15 74.35 o 5 -5 0 95.71 28.93 52.54 o 7 -5 0 892.45 831.64 67.00 o 9 -5 0 2503.00 2293.31 115.02 o 11 -5 0 99.31 -10.76 62.35 o 2 -4 0 935.83 962.27 55.99 o 4 -4 0 1954.22 1858.56 88.44 o 6 -4 0 702.24 686.60 53.13 o 8 -4 0 452.98 434.36 50.39 o 10 -4 0 187.25 232.21 56.76 o 12 -4 0 519.48 487.29 73.76 o 1 -3 0 7292.69 9490.05 333.36 o 3 -3 0 8909.05 8830.26 439.97 o 5 -3 0 973.50 755.91 35.50 o 7 -3 0 2474.12 2240.92 95.37 o 9 -3 0 640.43 711.90 87.39 o 11 -3 0 89.80 78.69 51.81 o 13 -3 0 21.31 3.34 91.42 o 0 -2 0 2690.07 2998.76 155.88 o 2 -2 0 2890.53 2987.25 111.60 o 4 -2 0 4127.05 4276.47 124.20 o 6 -2 0 7842.07 7413.34 281.13 o 8 -2 0 277.38 334.16 37.93 o 10 -2 0 666.61 688.20 55.38 o 12 -2 0 21.51 65.45 73.35 o 14 -2 0 76.49 150.42 94.53 o 1 -1 0 9.64 11.72 5.91 o 3 -1 0 24463.03 27245.37 894.82 o 5 -1 0 8.09 25.44 12.04 o 7 -1 0 2189.31 1909.22 55.95 o 9 -1 0 806.23 792.00 57.74 o 11 -1 0 29.71 40.01 53.07 o 13 -1 0 113.85 178.97 72.36 o 2 0 0 3697.21 4249.93 191.57 o 4 0 0 178.65 105.13 34.43 o 6 0 0 1674.44 1682.00 57.52 o 8 0 0 661.68 654.93 29.21 o 10 0 0 1112.08 1111.66 51.92 o 12 0 0 777.41 824.52 91.65 o 14 0 0 11.32 -58.01 81.09 o 3 1 0 26186.58 30025.36 1324.67 o 5 1 0 28.03 9.57 21.94 o 7 1 0 2136.31 2136.08 87.97 o 9 1 0 778.96 760.73 54.87 o 11 1 0 18.51 -10.75 34.17 o 13 1 0 120.56 231.13 83.75 o 2 2 0 3097.37 3530.14 127.11 o 4 2 0 4472.99 4652.28 212.60 o 6 2 0 8390.17 9000.47 375.43 o 8 2 0 303.18 435.86 44.64 o 10 2 0 577.82 713.18 75.44 o 12 2 0 51.96 57.02 68.26 o 14 2 0 80.36 22.55 83.83 o 1 3 0 7218.74 9217.95 323.10 o 3 3 0 8486.75 8849.92 339.78 o 5 3 0 956.53 934.75 50.61 o 7 3 0 2697.12 2581.74 106.80 o 9 3 0 417.69 493.27 52.96 o 11 3 0 96.60 87.93 50.87 o 13 3 0 3.62 119.74 79.65 o 2 4 0 1053.92 1124.33 56.31 o 4 4 0 2207.99 2247.97 72.44 o 6 4 0 885.84 811.05 54.11 o 8 4 0 559.56 683.35 59.07 o 10 4 0 275.54 279.83 70.61 o 12 4 0 373.75 381.64 63.35 o 1 5 0 2979.21 3517.22 144.70 o 3 5 0 1442.97 1431.82 75.54 o 5 5 0 54.17 56.46 34.63 o 7 5 0 640.79 652.22 56.99 o 9 5 0 2253.34 2204.37 109.90 o 11 5 0 78.80 127.48 60.79 o 0 6 0 895.50 970.99 102.81 o 2 6 0 58.64 125.85 43.44 o 4 6 0 626.99 799.31 108.50 o 6 6 0 1228.09 1233.55 130.98 o 8 6 0 25.27 22.93 72.97 o 10 6 0 178.93 114.27 97.95 o 1 7 0 582.99 685.61 70.25 o 3 7 0 974.74 957.55 125.74 o 5 7 0 169.95 155.58 89.52 o 7 7 0 251.12 226.95 107.90 o 9 7 0 235.39 96.20 108.28 o 0 8 0 1.91 -40.62 84.89 o 2 8 0 239.79 167.88 118.30 o 4 8 0 106.15 193.16 112.60 o 6 8 0 112.85 94.30 113.51 o 1 9 0 45.13 80.64 109.72 o -6 -8 1 216.81 359.60 106.38 o -4 -8 1 975.22 1074.93 139.86 o -2 -8 1 12.89 -3.04 78.21 o 2 -8 1 51.23 29.23 74.34 o 4 -8 1 72.76 144.27 88.38 o 6 -8 1 17.68 95.37 92.03 o -9 -7 1 112.68 155.73 100.15 o -7 -7 1 193.68 211.54 90.43 o -5 -7 1 119.94 98.18 76.69 o -3 -7 1 371.62 463.25 86.33 o -1 -7 1 811.89 862.82 69.40 o 1 -7 1 289.52 271.41 47.55 o 3 -7 1 738.11 765.98 93.55 o 5 -7 1 132.40 104.63 77.22 o 7 -7 1 556.24 642.74 104.40 o 9 -7 1 53.25 36.07 94.84 o -10 -6 1 22.18 85.19 86.64 o -8 -6 1 61.64 85.04 77.22 o -6 -6 1 565.84 655.27 92.41 o -4 -6 1 505.47 507.44 74.49 o -2 -6 1 743.17 715.92 61.50 o 0 -6 1 1832.74 2066.37 116.21 o 2 -6 1 1143.94 1082.06 74.22 o 4 -6 1 128.53 67.43 61.20 o 6 -6 1 358.62 374.48 74.94 o 8 -6 1 57.54 56.49 76.31 o 10 -6 1 671.13 532.49 109.57 o -11 -5 1 238.29 259.00 95.52 o -9 -5 1 816.77 844.91 71.21 o -7 -5 1 2426.36 2025.12 95.71 o -5 -5 1 563.80 689.06 79.95 o -3 -5 1 852.78 770.36 100.08 o -1 -5 1 879.69 883.21 61.67 o 1 -5 1 1706.20 1888.10 109.19 o 3 -5 1 2842.48 3128.54 123.13 o 5 -5 1 767.28 695.21 78.59 o 7 -5 1 96.48 78.81 59.07 o 9 -5 1 181.38 177.96 56.79 o 11 -5 1 413.30 421.79 77.93 o -12 -4 1 361.07 480.13 75.99 o -10 -4 1 611.12 727.03 68.61 o -8 -4 1 188.62 114.51 42.86 o -6 -4 1 3905.30 3309.83 128.57 o -4 -4 1 6116.46 6084.55 218.60 o -2 -4 1 62.65 35.95 20.97 o 0 -4 1 4132.63 4745.09 210.82 o 2 -4 1 2800.43 2950.11 113.06 o 4 -4 1 145.78 149.16 45.41 o 6 -4 1 4270.06 3462.74 132.87 o 8 -4 1 1683.13 1423.43 78.78 o 10 -4 1 129.71 126.31 56.15 o 12 -4 1 297.35 354.17 70.12 o -13 -3 1 708.62 763.92 80.38 o -11 -3 1 52.21 64.07 51.16 o -9 -3 1 916.27 841.50 60.94 o -7 -3 1 1020.42 945.16 152.05 o -5 -3 1 70.69 77.93 25.49 o -3 -3 1 1890.47 1715.16 127.64 o -1 -3 1 7840.04 10378.86 367.27 o 1 -3 1 4986.69 6040.56 219.31 o 3 -3 1 2096.87 1689.74 104.86 o 5 -3 1 2152.93 2117.60 71.87 o 7 -3 1 626.57 668.36 55.74 o 9 -3 1 2791.76 2859.57 124.57 o 11 -3 1 132.52 166.03 53.65 o 13 -3 1 21.25 -25.06 101.44 o -14 -2 1 17.82 -12.07 87.39 o -12 -2 1 591.37 638.79 61.12 o -10 -2 1 2677.33 2475.84 107.29 o -8 -2 1 162.00 155.96 33.07 o -6 -2 1 1268.92 1301.70 80.30 o -4 -2 1 5514.22 5133.81 176.80 o -2 -2 1 2026.65 2088.55 112.51 o 0 -2 1 23588.16 35146.84 1235.37 o 2 -2 1 1963.79 1779.54 66.87 o 4 -2 1 1102.23 1101.16 51.39 o 6 -2 1 3087.39 3165.11 97.61 o 8 -2 1 2181.48 2028.17 154.17 o 10 -2 1 178.13 220.42 60.14 o 12 -2 1 364.49 386.33 81.02 o 14 -2 1 39.28 -12.53 83.29 o -15 -1 1 59.19 -19.97 83.37 o -13 -1 1 937.51 905.38 108.81 o -11 -1 1 314.03 277.70 43.70 o -9 -1 1 817.63 804.27 55.47 o -7 -1 1 1759.78 1667.89 61.75 o -5 -1 1 835.92 771.70 23.78 o -3 -1 1 33941.55 35516.20 1170.19 o -1 -1 1 6295.65 6285.22 302.88 o 1 -1 1 2042.64 2004.96 109.16 o 3 -1 1 10774.52 11410.50 318.50 o 5 -1 1 3074.79 3221.04 94.89 o 7 -1 1 253.85 242.59 19.34 o 9 -1 1 3273.49 3229.44 182.08 o 11 -1 1 320.37 325.28 71.98 o 13 -1 1 24.46 12.76 79.88 o -14 0 1 15.38 97.34 91.12 o -12 0 1 149.68 106.07 59.76 o -10 0 1 1528.17 1700.01 73.62 o -8 0 1 91.72 48.87 31.21 o -6 0 1 8115.44 9219.95 310.29 o -4 0 1 6814.12 7781.98 260.68 o -2 0 1 867.56 1016.09 55.58 o 2 0 1 8561.67 9386.74 231.95 o 4 0 1 569.84 536.20 18.86 o 6 0 1 6903.46 6773.48 157.46 o 8 0 1 129.82 104.03 19.13 o 10 0 1 222.71 236.46 41.51 o 12 0 1 917.18 1008.72 109.49 o 14 0 1 71.50 39.64 87.39 o -15 1 1 37.85 36.45 96.96 o -13 1 1 802.90 995.66 111.92 o -11 1 1 272.34 390.43 74.87 o -9 1 1 888.63 1016.80 74.71 o -7 1 1 1775.50 1870.14 102.13 o -5 1 1 819.76 872.51 59.07 o -3 1 1 31992.34 37528.41 1653.59 o -1 1 1 4470.81 4720.05 777.10 o 1 1 1 2359.58 2510.91 134.24 o 3 1 1 11128.71 12311.46 418.91 o 5 1 1 2867.53 3008.65 115.13 o 7 1 1 336.38 372.93 36.83 o 9 1 1 3671.15 3613.92 91.91 o 11 1 1 354.82 413.05 43.48 o 13 1 1 17.45 37.13 80.64 o -14 2 1 25.31 8.05 84.21 o -12 2 1 582.58 892.93 104.55 o -10 2 1 2873.38 3189.04 183.14 o -8 2 1 171.37 224.90 56.26 o -6 2 1 763.56 781.62 65.30 o -4 2 1 5385.98 5537.62 255.43 o -2 2 1 2059.78 1891.76 322.32 o 0 2 1 22957.70 35757.43 1878.42 o 4 2 1 884.85 894.11 71.98 o 6 2 1 2859.35 3163.11 265.75 o 8 2 1 2117.33 2219.39 96.63 o 10 2 1 152.95 177.03 44.10 o 12 2 1 296.07 407.53 48.18 o 14 2 1 32.03 -0.15 86.03 o -13 3 1 810.31 1008.57 116.63 o -11 3 1 46.37 60.76 47.37 o -9 3 1 1015.07 967.01 62.55 o -7 3 1 888.75 935.45 77.07 o -5 3 1 68.01 100.04 21.37 o -3 3 1 1757.72 1646.51 82.08 o -1 3 1 6963.56 10054.51 549.12 o 1 3 1 5443.60 6151.14 399.88 o 3 3 1 2996.13 3187.60 190.89 o 5 3 1 2570.12 2524.52 97.57 o 7 3 1 479.85 509.83 46.53 o 9 3 1 2759.64 2712.39 118.10 o 11 3 1 150.95 199.14 53.07 o 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77.30 o 6 6 1 320.99 464.39 99.47 o 8 6 1 72.71 8.35 88.53 o 10 6 1 728.80 817.61 130.98 o -9 7 1 90.47 146.85 109.34 o -7 7 1 137.70 190.51 99.77 o -5 7 1 112.52 72.06 94.00 o -3 7 1 248.72 305.16 96.81 o -1 7 1 729.16 690.04 71.01 o 1 7 1 319.70 338.86 63.41 o 3 7 1 565.77 665.22 113.36 o 5 7 1 116.79 73.73 94.53 o 7 7 1 509.23 555.73 118.22 o 9 7 1 57.48 131.28 100.76 o -6 8 1 214.70 172.97 112.60 o -4 8 1 1012.44 982.22 148.67 o -2 8 1 13.21 -119.21 102.05 o 0 8 1 279.98 267.96 72.51 o 2 8 1 29.13 -14.12 91.95 o 4 8 1 56.93 48.90 105.16 o 6 8 1 29.45 -77.98 102.13 o -1 9 1 99.88 140.01 136.07 o 1 9 1 202.78 222.78 113.97 o -6 -8 2 23.31 95.52 101.21 o -4 -8 2 146.89 314.80 97.65 o -2 -8 2 22.59 -11.39 80.49 o 4 -8 2 29.75 -5.77 80.03 o 6 -8 2 252.64 212.91 100.53 o -9 -7 2 104.72 132.80 101.75 o -7 -7 2 382.38 465.52 103.34 o -5 -7 2 187.44 164.77 85.04 o -3 -7 2 736.18 922.77 116.55 o -1 -7 2 208.08 193.79 56.99 o 1 -7 2 285.95 304.51 47.85 o 3 -7 2 211.82 173.88 70.31 o 5 -7 2 365.24 316.02 86.26 o 7 -7 2 80.85 52.09 86.26 o -10 -6 2 397.85 291.49 99.47 o -8 -6 2 24.92 -13.82 76.84 o -6 -6 2 289.02 292.86 80.94 o -4 -6 2 1712.55 1990.34 156.26 o -2 -6 2 685.32 708.34 138.72 o 0 -6 2 660.03 659.01 97.19 o 2 -6 2 1868.21 2056.40 98.18 o 4 -6 2 156.09 72.97 57.86 o 6 -6 2 403.24 373.57 79.65 o 8 -6 2 393.26 338.87 82.69 o 10 -6 2 141.89 254.97 101.21 o -11 -5 2 300.81 380.74 68.12 o -9 -5 2 45.08 70.46 53.46 o -7 -5 2 513.31 561.24 54.01 o -5 -5 2 478.64 533.25 71.37 o -3 -5 2 2338.94 2389.07 115.94 o -1 -5 2 2831.79 2929.18 174.90 o 1 -5 2 828.21 830.07 58.27 o 3 -5 2 1759.67 1816.10 85.31 o 5 -5 2 4754.92 4492.75 255.65 o 7 -5 2 597.59 589.06 81.70 o 9 -5 2 622.10 582.58 108.28 o 11 -5 2 74.63 13.74 101.06 o -12 -4 2 783.39 921.80 81.34 o -10 -4 2 1006.41 1043.93 77.83 o -8 -4 2 529.18 593.61 55.86 o -6 -4 2 107.63 222.52 55.69 o -4 -4 2 1156.89 1051.18 105.78 o -2 -4 2 479.05 543.40 42.65 o 0 -4 2 5784.67 7507.20 885.22 o 2 -4 2 2478.85 2733.75 112.26 o 4 -4 2 90.44 61.37 27.60 o 6 -4 2 668.06 650.81 55.26 o 8 -4 2 1510.46 1287.02 77.12 o 10 -4 2 7.48 -14.13 61.12 o 12 -4 2 69.42 153.23 103.42 o -13 -3 2 327.69 376.20 70.16 o -11 -3 2 306.78 362.54 54.58 o -9 -3 2 249.01 263.48 42.40 o -7 -3 2 3015.93 3041.06 119.14 o -5 -3 2 315.87 387.73 60.82 o -3 -3 2 6892.16 7404.47 203.29 o -1 -3 2 3796.30 4776.39 179.68 o 1 -3 2 5311.19 6344.30 453.75 o 3 -3 2 10469.97 11523.03 404.65 o 5 -3 2 1955.73 1653.66 58.12 o 7 -3 2 132.13 102.40 32.82 o 9 -3 2 666.70 694.16 61.56 o 11 -3 2 258.71 261.96 90.13 o 13 -3 2 52.85 58.01 101.37 o -14 -2 2 85.99 138.19 89.52 o -12 -2 2 10.33 56.36 46.44 o -10 -2 2 487.59 594.13 83.67 o -8 -2 2 103.57 100.84 33.83 o -6 -2 2 3637.05 4206.76 189.71 o -4 -2 2 4091.46 3976.41 139.46 o -2 -2 2 7599.77 8536.74 290.44 o 0 -2 2 4017.11 4814.45 253.45 o 2 -2 2 15469.16 17009.33 1016.73 o 4 -2 2 204.54 193.60 18.88 o 6 -2 2 11125.52 11680.79 331.18 o 8 -2 2 28.97 26.20 51.25 o 10 -2 2 76.93 135.53 59.60 o 12 -2 2 648.15 732.26 107.36 o -15 -1 2 12.33 81.62 96.28 o -13 -1 2 613.67 688.91 98.94 o -11 -1 2 333.70 325.02 74.56 o -9 -1 2 95.95 157.46 88.08 o -7 -1 2 5846.74 6271.13 218.38 o -5 -1 2 4500.54 4799.07 166.58 o -3 -1 2 12601.83 12859.42 426.96 o 1 -1 2 750.65 823.00 48.52 o 3 -1 2 6740.54 6542.41 599.73 o 5 -1 2 2247.19 2295.25 91.66 o 7 -1 2 1242.63 1215.49 67.99 o 9 -1 2 3041.89 2817.82 109.63 o 11 -1 2 122.89 152.69 68.49 o 13 -1 2 40.34 47.61 86.41 o -14 0 2 2.57 48.29 85.95 o -12 0 2 373.09 421.33 81.02 o -10 0 2 677.53 846.46 86.64 o -8 0 2 850.51 768.09 164.43 o -6 0 2 145.16 169.17 59.95 o -4 0 2 72561.80 74996.04 2464.11 o -2 0 2 377.01 458.61 29.38 o 0 0 2 335.75 330.83 27.41 o 2 0 2 2304.93 2206.17 81.06 o 4 0 2 182.24 263.37 24.85 o 6 0 2 6658.71 6899.05 201.75 o 8 0 2 3177.59 3073.18 99.96 o 10 0 2 14.10 9.30 39.82 o 12 0 2 185.51 221.79 77.14 o 14 0 2 73.35 112.38 91.27 o -15 1 2 18.70 7.06 80.64 o -13 1 2 740.55 999.76 113.44 o -11 1 2 329.35 390.73 79.88 o -9 1 2 109.70 172.82 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