#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:15:04 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180988 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/68/2206804.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_2206804_Fobs loop_ _publ_author_name 'Portalone, Gustavo' _publ_section_title ; p-Bromoanilinium chloride ; _journal_coeditor_code TK6250 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3083 _journal_page_last o3085 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.610 _cell_angle_gamma 90.000 _cell_length_a 8.6290 _cell_length_b 9.7840 _cell_length_c 9.8630 _exptl_crystal_F_000 408.00 _reflns_d_resolution_high 0.8920 _cod_data_source_file tk6250Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P-Bromoaniline Hydrochloride' _shelx_refln_list_code 4 _shelx_f_calc_maximum 171.87 _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+1/2' '-x, -y, -z' 'x, -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 1 0 0 461.00 478.03 2.86 o 2 0 0 2058.38 2105.73 6.01 o 3 0 0 5977.72 5886.02 10.04 o 5 0 0 8967.89 9731.80 12.92 o 6 0 0 363.67 385.66 2.57 o 7 0 0 362.04 362.87 2.49 o 8 0 0 817.31 871.61 3.87 o 1 1 0 424.82 372.92 2.53 o 2 1 0 47.22 49.98 0.93 o 3 1 0 114.51 125.30 1.47 o 4 1 0 863.00 894.95 3.92 o 6 1 0 1032.24 1041.50 4.23 o 9 1 0 140.45 157.97 1.65 o 0 2 0 3516.85 3525.18 7.77 o 1 2 0 1086.19 1033.07 4.21 o 2 2 0 7124.67 6191.21 10.30 o 3 2 0 6795.22 6483.01 10.54 o 4 2 0 125.83 159.62 1.65 o 5 2 0 3560.98 3318.43 7.54 o 6 2 0 329.11 338.36 2.41 o 7 2 0 800.94 810.86 3.73 o 8 2 0 642.97 586.64 3.17 o 1 3 0 7004.16 6966.06 10.93 o 2 3 0 76.53 88.86 1.23 o 4 3 0 4451.23 4276.59 8.56 o 6 3 0 668.17 675.38 3.40 o 7 3 0 54.15 81.61 1.18 o 0 4 0 521.47 458.21 2.80 o 1 4 0 2727.54 2633.90 6.72 o 2 4 0 2503.55 2410.40 6.43 o 3 4 0 2330.90 2196.81 6.14 o 4 4 0 321.03 300.93 2.27 o 6 4 0 1088.95 1037.28 4.22 o 7 4 0 354.36 331.17 2.38 o 8 4 0 143.08 135.77 1.53 o 1 5 0 2376.77 2436.18 6.46 o 2 5 0 1785.23 1706.18 5.41 o 3 5 0 1217.43 1185.60 4.51 o 4 5 0 1681.42 1727.88 5.44 o 6 5 0 800.10 829.61 3.77 o 7 5 0 515.12 546.14 3.06 o 8 5 0 159.78 151.45 1.61 o 0 6 0 388.92 461.01 2.81 o 2 6 0 125.65 105.62 1.35 o 3 6 0 386.94 335.96 2.40 o 6 6 0 109.61 81.61 1.18 o 1 7 0 1327.12 1348.63 4.81 o 2 7 0 2002.06 1935.11 5.76 o 3 7 0 2471.00 2488.15 6.53 o 4 7 0 98.28 93.86 1.27 o 6 7 0 275.20 352.96 2.46 o 7 7 0 504.01 612.28 3.24 o 0 8 0 69.76 55.69 0.98 o 1 8 0 70.27 57.66 0.99 o 2 8 0 132.92 149.85 1.60 o 3 8 0 701.07 727.38 3.53 o 1 9 0 522.64 486.66 2.89 o 2 9 0 460.12 455.41 2.79 o 4 9 0 740.29 702.87 3.47 o 1 10 0 266.35 280.83 2.19 o 2 10 0 363.35 350.51 2.45 o -9 1 1 179.30 140.39 1.55 o -8 1 1 428.69 455.41 2.79 o -7 1 1 1245.46 1310.44 4.74 o -6 1 1 3584.66 3494.16 7.74 o -5 1 1 484.60 586.64 3.17 o -4 1 1 1338.65 1305.70 4.73 o -3 1 1 5959.09 5726.41 9.91 o -2 1 1 4897.16 5100.54 9.35 o -1 1 1 11918.13 11066.20 13.77 o 0 1 1 137.46 201.78 1.86 o 1 1 1 760.70 752.31 3.59 o 2 1 1 13730.85 12530.23 14.66 o 3 1 1 6445.26 6357.13 10.44 o 4 1 1 4655.82 4652.67 8.93 o 5 1 1 168.86 178.33 1.75 o 6 1 1 768.12 738.01 3.56 o 7 1 1 1593.20 1631.31 5.29 o 8 1 1 426.04 458.21 2.80 o 9 1 1 228.45 248.89 2.07 o -7 2 1 479.73 447.07 2.77 o -6 2 1 1195.53 1145.38 4.43 o -5 2 1 130.56 132.74 1.51 o -4 2 1 1432.94 1436.56 4.96 o -3 2 1 800.08 829.61 3.77 o -2 2 1 5454.71 5529.98 9.74 o -1 2 1 7764.64 8113.41 11.79 o 0 2 1 2491.43 2410.40 6.43 o 1 2 1 2253.75 2227.60 6.18 o 2 2 1 304.41 278.64 2.19 o 3 2 1 1431.41 1382.49 4.87 o 4 2 1 465.95 436.06 2.73 o 6 2 1 1022.45 1071.29 4.29 o 8 2 1 280.80 285.24 2.21 o -9 3 1 407.31 380.54 2.55 o -7 3 1 404.30 406.51 2.64 o -6 3 1 495.40 475.18 2.85 o -5 3 1 116.09 105.62 1.35 o -4 3 1 6800.08 6567.62 10.61 o -3 3 1 2111.72 2075.80 5.96 o -2 3 1 758.97 763.12 3.62 o -1 3 1 4714.70 4563.79 8.84 o 0 3 1 1227.05 1240.31 4.61 o 1 3 1 10806.17 10295.09 13.28 o 2 3 1 238.18 222.76 1.95 o 3 3 1 411.04 489.55 2.90 o 4 3 1 1943.62 1695.38 5.39 o 5 3 1 183.85 171.41 1.71 o 6 3 1 1033.57 987.30 4.11 o 7 3 1 288.25 253.03 2.08 o -7 4 1 465.94 463.83 2.82 o -6 4 1 257.86 230.64 1.99 o -5 4 1 931.93 852.39 3.82 o -4 4 1 33.29 60.68 1.02 o -3 4 1 759.84 734.46 3.55 o -2 4 1 4054.25 3982.18 8.26 o -1 4 1 3563.35 3626.96 7.88 o 0 4 1 3382.89 3386.65 7.62 o 1 4 1 970.02 966.84 4.07 o 2 4 1 3159.02 3103.31 7.29 o 3 4 1 5546.24 5500.81 9.71 o 4 4 1 502.03 513.00 2.97 o 5 4 1 927.38 979.09 4.10 o 6 4 1 1034.41 1024.67 4.19 o 7 4 1 340.28 345.62 2.43 o 8 4 1 358.13 401.24 2.62 o -4 5 1 1377.08 1282.16 4.69 o -3 5 1 333.88 352.96 2.46 o -1 5 1 1334.65 1277.47 4.68 o 0 5 1 55.79 78.10 1.16 o 1 5 1 2771.12 2687.92 6.79 o 4 5 1 822.55 741.57 3.57 o 5 5 1 209.69 209.29 1.89 o 6 5 1 410.07 388.24 2.58 o -5 6 1 1834.49 1816.05 5.58 o -3 6 1 3707.82 3611.20 7.87 o -2 6 1 527.53 558.45 3.09 o -1 6 1 508.89 567.77 3.12 o 0 6 1 6113.49 5716.51 9.90 o 1 6 1 331.26 333.56 2.39 o 2 6 1 1709.56 1663.19 5.34 o 3 6 1 1374.17 1363.09 4.83 o 4 6 1 503.08 483.78 2.88 o 5 6 1 2511.37 2534.07 6.59 o 7 6 1 71.04 91.34 1.25 o 3 7 1 85.25 76.94 1.15 o -5 8 1 650.45 734.46 3.55 o -3 8 1 684.70 648.43 3.33 o -2 8 1 266.95 296.40 2.25 o 0 8 1 1918.80 1923.61 5.74 o 1 8 1 59.88 57.66 0.99 o 2 8 1 698.18 723.85 3.52 o 3 8 1 666.92 641.78 3.32 o 5 8 1 905.11 922.58 3.98 o -5 9 1 148.44 166.30 1.69 o -4 9 1 812.26 810.86 3.73 o -1 9 1 157.41 161.28 1.66 o 1 9 1 714.45 784.97 3.67 o 2 9 1 83.80 87.63 1.23 o 3 9 1 152.29 135.77 1.53 o -2 10 1 402.32 396.02 2.61 o -1 10 1 244.38 278.64 2.19 o 0 10 1 113.13 108.33 1.36 o -9 0 2 177.30 190.78 1.81 o -8 0 2 1113.68 1118.94 4.38 o -7 0 2 601.92 599.39 3.21 o -5 0 2 4091.11 4182.93 8.47 o -4 0 2 2214.74 2117.76 6.02 o -3 0 2 17402.38 18061.12 17.59 o -2 0 2 435.11 401.24 2.62 o -1 0 2 122.66 148.25 1.59 o 0 0 2 5491.67 5726.41 9.91 o 1 0 2 2313.72 2314.95 6.30 o 2 0 2 9668.59 9209.47 12.56 o 3 0 2 1955.36 1987.29 5.84 o 4 0 2 2923.66 2980.57 7.15 o 5 0 2 7878.28 8267.44 11.90 o 6 0 2 757.16 814.59 3.74 o 7 0 2 989.29 962.77 4.06 o 8 0 2 559.43 609.05 3.23 o -9 1 2 117.44 111.08 1.38 o -8 1 2 205.25 201.78 1.86 o -7 1 2 298.95 303.20 2.28 o -5 1 2 718.89 730.91 3.54 o -4 1 2 756.16 713.32 3.50 o -3 1 2 1052.73 1071.29 4.29 o -1 1 2 9955.67 10414.99 13.36 o 0 1 2 3070.36 3363.83 7.59 o 1 1 2 2605.14 2867.30 7.01 o 2 1 2 112.19 131.23 1.50 o 3 1 2 483.22 530.95 3.02 o 4 1 2 605.92 618.78 3.26 o 5 1 2 256.07 274.29 2.17 o -8 2 2 454.05 483.78 2.88 o -6 2 2 127.03 118.08 1.42 o -5 2 2 2689.64 2501.23 6.55 o -4 2 2 285.21 261.43 2.12 o -3 2 2 2556.94 2613.78 6.69 o -2 2 2 3917.00 3973.92 8.25 o -1 2 2 1130.85 1367.93 4.84 o 0 2 2 25306.40 23024.68 19.87 o 1 2 2 2030.52 2117.76 6.02 o 2 2 2 3249.12 3280.82 7.50 o 3 2 2 5729.36 5686.85 9.87 o 5 2 2 2337.39 2271.06 6.24 o 6 2 2 1370.39 1367.93 4.84 o 8 2 2 530.29 521.94 2.99 o -9 3 2 449.10 433.33 2.73 o -7 3 2 478.58 447.07 2.77 o -6 3 2 416.73 430.61 2.72 o -5 3 2 527.61 455.41 2.79 o -4 3 2 4115.49 3891.82 8.17 o -3 3 2 402.87 385.66 2.57 o -2 3 2 306.48 331.17 2.38 o -1 3 2 475.00 486.66 2.89 o 0 3 2 5803.86 5686.85 9.87 o 1 3 2 5657.37 5676.98 9.86 o 2 3 2 183.76 218.87 1.94 o 4 3 2 1248.90 1315.18 4.75 o 5 3 2 440.29 444.30 2.76 o 6 3 2 1581.12 1599.74 5.24 o -7 4 2 1218.97 1263.47 4.65 o -6 4 2 581.97 549.20 3.07 o -5 4 2 361.76 331.17 2.38 o -4 4 2 97.74 105.62 1.35 o -3 4 2 153.50 157.97 1.65 o -2 4 2 5406.15 5194.47 9.44 o -1 4 2 392.02 365.37 2.50 o 0 4 2 194.41 151.45 1.61 o 1 4 2 720.01 796.01 3.69 o 2 4 2 266.47 250.96 2.07 o 3 4 2 5181.05 5063.21 9.32 o 4 4 2 235.06 236.65 2.01 o 5 4 2 129.86 125.30 1.47 o 6 4 2 285.97 287.45 2.22 o 8 4 2 436.70 455.41 2.79 o -7 5 2 204.71 178.33 1.75 o -6 5 2 1034.20 1024.67 4.19 o -4 5 2 1407.53 1358.26 4.83 o -3 5 2 2686.04 2654.09 6.74 o -2 5 2 739.36 763.12 3.62 o -1 5 2 5545.54 5471.72 9.68 o 0 5 2 74.20 66.96 1.07 o 1 5 2 1747.72 1838.44 5.61 o 2 5 2 2059.05 2117.76 6.02 o 3 5 2 233.76 240.69 2.03 o 4 5 2 1393.19 1461.48 5.01 o 5 5 2 112.23 100.31 1.31 o 6 5 2 250.97 259.32 2.11 o 7 5 2 544.38 495.36 2.91 o -6 6 2 170.83 146.66 1.59 o -3 6 2 71.13 85.19 1.21 o -2 6 2 805.85 810.86 3.73 o -1 6 2 182.77 192.59 1.82 o 0 6 2 66.28 58.66 1.00 o 1 6 2 265.34 283.03 2.20 o -6 7 2 992.20 1079.88 4.30 o -5 7 2 480.01 419.81 2.68 o -4 7 2 822.76 792.33 3.69 o -3 7 2 1382.78 1522.16 5.11 o -2 7 2 363.43 338.36 2.41 o -1 7 2 2243.01 2160.15 6.08 o 0 7 2 484.71 480.90 2.87 o 1 7 2 193.81 180.08 1.76 o 2 7 2 3704.17 3564.15 7.82 o 4 7 2 1219.41 1240.31 4.61 o -3 8 2 192.40 180.08 1.76 o -2 8 2 379.42 380.54 2.55 o -1 8 2 193.03 178.33 1.75 o 2 8 2 161.42 164.62 1.68 o 3 8 2 87.04 96.42 1.29 o 4 8 2 340.23 357.90 2.48 o -3 9 2 244.37 269.97 2.15 o -2 9 2 164.49 116.66 1.41 o -1 9 2 552.10 574.02 3.14 o 0 9 2 127.32 137.30 1.53 o 1 9 2 426.91 409.15 2.65 o 2 9 2 185.27 169.70 1.71 o 3 9 2 225.13 230.64 1.99 o 4 9 2 232.87 201.78 1.86 o -2 10 2 392.85 422.50 2.69 o -1 10 2 179.25 161.28 1.66 o -9 1 3 192.35 196.24 1.83 o -7 1 3 280.58 294.15 2.25 o -6 1 3 3914.30 3642.74 7.90 o -5 1 3 89.90 111.08 1.38 o -4 1 3 2386.37 2547.27 6.61 o -3 1 3 4871.00 4823.89 9.09 o -2 1 3 437.05 583.47 3.16 o -1 1 3 29539.43 28967.66 22.28 o 0 1 3 496.49 469.49 2.84 o 1 1 3 1995.20 2063.89 5.95 o 2 1 3 6280.07 6191.21 10.30 o 4 1 3 5522.20 5481.40 9.69 o 5 1 3 182.59 180.08 1.76 o 7 1 3 1314.87 1421.71 4.94 o -9 2 3 49.26 99.00 1.30 o -8 2 3 128.20 96.42 1.29 o -7 2 3 1383.50 1277.47 4.68 o -5 2 3 567.79 524.93 3.00 o -4 2 3 646.09 713.32 3.50 o -3 2 3 298.70 305.48 2.29 o -2 2 3 3879.87 3957.43 8.24 o -1 2 3 1875.96 2052.01 5.93 o 0 2 3 30.46 32.43 0.75 o 2 2 3 57.86 74.66 1.13 o 3 2 3 5096.84 5109.90 9.36 o 4 2 3 277.22 267.82 2.14 o 5 2 3 345.00 385.66 2.57 o 6 2 3 110.33 109.70 1.37 o 8 2 3 494.05 521.94 2.99 o -9 3 3 211.71 207.40 1.89 o -8 3 3 217.74 259.32 2.11 o -7 3 3 210.20 190.78 1.81 o -6 3 3 554.93 583.47 3.16 o -4 3 3 2218.47 2221.43 6.17 o -3 3 3 1658.75 1578.86 5.20 o -2 3 3 1097.80 1167.64 4.47 o -1 3 3 835.85 825.84 3.76 o 0 3 3 949.19 914.64 3.96 o 1 3 3 3163.62 3117.92 7.31 o 2 3 3 3760.54 3690.31 7.95 o 3 3 3 236.77 248.89 2.07 o 4 3 3 1090.93 1084.18 4.31 o 5 3 3 1048.41 975.00 4.09 o 6 3 3 1115.59 1158.71 4.46 o 7 3 3 356.64 319.37 2.34 o -8 4 3 103.07 91.34 1.25 o -7 4 3 360.93 324.06 2.36 o -5 4 3 1582.96 1461.48 5.01 o -4 4 3 367.47 375.45 2.54 o -3 4 3 619.87 593.00 3.19 o -2 4 3 2569.73 2527.49 6.58 o 0 4 3 4353.16 4362.64 8.65 o 1 4 3 334.95 340.77 2.42 o 2 4 3 135.44 140.39 1.55 o 3 4 3 3028.46 3052.47 7.23 o 5 4 3 892.20 987.30 4.11 o 6 4 3 334.61 411.80 2.66 o -8 5 3 100.94 119.51 1.43 o -7 5 3 320.86 317.03 2.33 o -5 5 3 416.95 427.90 2.71 o -4 5 3 2553.19 2527.49 6.58 o -3 5 3 172.53 192.59 1.82 o -2 5 3 168.41 181.84 1.77 o -1 5 3 48.38 54.72 0.97 o 0 5 3 1396.93 1377.63 4.86 o 1 5 3 1940.26 1912.14 5.72 o 2 5 3 123.04 92.60 1.26 o 3 5 3 253.36 244.77 2.05 o 5 5 3 383.97 360.38 2.49 o 6 5 3 330.21 298.66 2.26 o -8 6 3 331.49 326.43 2.37 o -5 6 3 237.74 211.19 1.90 o -4 6 3 803.69 766.74 3.63 o -3 6 3 1171.48 1127.72 4.40 o -2 6 3 633.13 618.78 3.26 o 0 6 3 2106.49 2087.75 5.98 o 1 6 3 1583.36 1589.28 5.22 o 2 6 3 3034.81 3023.61 7.20 o 3 6 3 479.97 480.90 2.87 o 5 6 3 1040.36 1136.53 4.41 o 6 6 3 628.25 671.98 3.39 o -4 7 3 323.27 300.93 2.27 o 3 7 3 103.64 83.99 1.20 o -5 8 3 466.81 469.49 2.84 o -4 8 3 514.31 596.19 3.20 o -3 8 3 1065.21 962.77 4.06 o -2 8 3 264.87 263.55 2.13 o -1 8 3 54.91 66.96 1.07 o 0 8 3 1305.85 1212.80 4.56 o 1 8 3 676.23 661.84 3.37 o 2 8 3 286.22 296.40 2.25 o 3 8 3 165.85 178.33 1.75 o 4 8 3 186.04 162.94 1.67 o 5 8 3 407.97 438.80 2.74 o -4 9 3 318.84 300.93 2.27 o 0 9 3 354.58 396.02 2.61 o 1 9 3 495.28 501.21 2.93 o -2 10 3 336.57 360.38 2.49 o 0 10 3 90.47 92.60 1.26 o -9 0 4 276.53 328.80 2.37 o -8 0 4 1129.63 1105.84 4.35 o -7 0 4 460.08 401.24 2.62 o -5 0 4 308.78 296.40 2.25 o -4 0 4 1556.68 1517.05 5.10 o -3 0 4 3744.97 4166.01 8.45 o -2 0 4 4605.55 4733.39 9.01 o -1 0 4 72.83 74.66 1.13 o 0 0 4 2993.47 3030.81 7.21 o 1 0 4 7021.28 6652.77 10.68 o 2 0 4 8096.87 8137.02 11.81 o 3 0 4 4344.82 4388.62 8.67 o 4 0 4 259.37 246.83 2.06 o 5 0 4 819.82 848.57 3.81 o 6 0 4 1863.65 1935.11 5.76 o 7 0 4 470.24 515.97 2.97 o -8 1 4 369.53 335.96 2.40 o -7 1 4 247.46 240.69 2.03 o -5 1 4 482.53 492.45 2.91 o -4 1 4 1070.99 1190.11 4.52 o -3 1 4 1257.14 1282.16 4.69 o -2 1 4 622.36 723.85 3.52 o -1 1 4 1276.51 1456.48 5.00 o 0 1 4 1034.18 1058.47 4.26 o 1 1 4 909.65 902.80 3.93 o 2 1 4 59.77 51.85 0.94 o 3 1 4 91.55 86.41 1.22 o 5 1 4 220.76 220.81 1.95 o 6 1 4 408.66 409.15 2.65 o -8 2 4 343.37 317.03 2.33 o -7 2 4 957.98 918.60 3.97 o -5 2 4 1400.62 1436.56 4.96 o -4 2 4 2012.64 2010.70 5.87 o -3 2 4 2388.22 2534.07 6.59 o -2 2 4 1325.35 1421.71 4.94 o -1 2 4 421.18 427.90 2.71 o 0 2 4 1722.96 1722.44 5.43 o 1 2 4 2415.40 2481.62 6.52 o 2 2 4 788.42 796.01 3.69 o 3 2 4 2184.67 2111.74 6.02 o 4 2 4 372.15 357.90 2.48 o 5 2 4 1812.21 1821.64 5.59 o 6 2 4 634.16 593.00 3.19 o 7 2 4 139.78 116.66 1.41 o -7 3 4 610.40 564.65 3.11 o -5 3 4 622.13 564.65 3.11 o -4 3 4 651.69 599.39 3.21 o -3 3 4 1626.34 1501.79 5.07 o -2 3 4 3100.10 3176.68 7.38 o -1 3 4 3710.07 3867.35 8.14 o 0 3 4 2297.50 2264.83 6.23 o 1 3 4 2359.33 2449.12 6.48 o 2 3 4 1174.17 1132.12 4.41 o 3 3 4 560.32 609.05 3.23 o 4 3 4 263.67 283.03 2.20 o 5 3 4 1439.83 1547.80 5.15 o 6 3 4 131.28 171.41 1.71 o 7 3 4 180.17 181.84 1.77 o -5 4 4 1574.05 1511.96 5.09 o -3 4 4 196.32 178.33 1.75 o -2 4 4 3585.43 3738.18 8.00 o -1 4 4 231.94 248.89 2.07 o 0 4 4 4903.36 5346.54 9.57 o 2 4 4 133.17 145.08 1.58 o 3 4 4 1438.56 1402.03 4.90 o 5 4 4 296.80 278.64 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