#------------------------------------------------------------------------------ #$Date: 2010-12-22 21:36:50 +0200 (Wed, 22 Dec 2010) $ #$Revision: 5269 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2227805.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227805_Fobs loop_ _publ_author_name 'Zhang, Kou-Lin' 'Huang, Han' 'Ng, Seik Weng' _publ_section_title ; 2,2'-Biimidazolium 5-amino-2,4,6-tribromoisophthalate ; _journal_coeditor_code LH5152 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2919 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 90.262 _cell_angle_beta 108.332 _cell_angle_gamma 93.136 _cell_length_a 9.0525 _cell_length_b 9.2043 _cell_length_c 11.5252 _exptl_crystal_F_000 532.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file lh5152Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 211.22 _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' 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 5125.61 5120.99 76.51 o 2 0 0 3214.63 3307.26 50.74 o 3 0 0 1102.36 1130.35 20.20 o 4 0 0 387.09 343.65 9.84 o 5 0 0 474.96 435.09 12.49 o 6 0 0 610.64 601.78 19.29 o 7 0 0 263.31 255.45 12.09 o 8 0 0 2094.22 2203.65 79.04 o 9 0 0 196.07 262.18 27.66 o 10 0 0 67.31 119.51 27.05 o 11 0 0 118.48 97.05 30.59 o -11 1 0 89.50 93.02 29.58 o -10 1 0 11.19 6.58 20.38 o -9 1 0 115.46 146.02 24.63 o -8 1 0 93.40 104.48 14.40 o -7 1 0 18.01 26.46 12.67 o -6 1 0 1931.10 2005.04 37.12 o -5 1 0 12540.90 12483.52 230.28 o -4 1 0 26.81 14.17 3.35 o -3 1 0 4503.06 4614.70 71.02 o -2 1 0 1427.70 1619.13 31.79 o -1 1 0 1338.62 1302.19 21.15 o 0 1 0 2125.29 2102.10 56.22 o 1 1 0 2993.63 3337.79 63.37 o 2 1 0 7264.66 7419.65 111.17 o 3 1 0 11453.88 11352.72 208.89 o 4 1 0 2.75 9.94 3.70 o 5 1 0 1685.50 1585.38 29.62 o 6 1 0 2863.64 2818.69 60.32 o 7 1 0 1244.64 1133.16 31.65 o 8 1 0 25.08 29.53 17.10 o 9 1 0 269.35 232.41 27.30 o 10 1 0 4.10 8.81 22.88 o 11 1 0 115.77 111.68 31.08 o -11 2 0 165.33 161.10 32.33 o -10 2 0 514.26 571.24 43.84 o -9 2 0 236.01 274.88 22.23 o -8 2 0 1004.30 1111.76 37.88 o -7 2 0 950.86 943.67 31.84 o -6 2 0 346.11 321.77 32.56 o -5 2 0 1089.25 964.23 36.31 o -4 2 0 1865.95 1905.26 51.93 o -3 2 0 6270.34 6569.46 151.02 o -2 2 0 15917.79 17361.11 314.71 o -1 2 0 799.72 924.06 16.82 o 0 2 0 719.13 746.36 17.71 o 1 2 0 32822.61 34879.84 1405.96 o 2 2 0 12168.50 12187.48 181.89 o 3 2 0 974.08 922.52 17.51 o 4 2 0 1542.74 1499.64 27.36 o 5 2 0 250.30 279.28 11.34 o 7 2 0 991.62 985.93 49.27 o 8 2 0 7.27 -10.66 9.48 o 9 2 0 592.31 584.66 40.22 o 10 2 0 365.41 354.93 35.70 o -10 3 0 945.36 1055.57 57.82 o -9 3 0 281.12 309.99 23.94 o -8 3 0 27.59 32.73 13.61 o -7 3 0 64.73 65.75 20.19 o -6 3 0 150.86 138.24 12.96 o -5 3 0 233.76 254.55 9.68 o -4 3 0 5092.61 5188.55 81.72 o -3 3 0 2879.48 2948.13 54.33 o -2 3 0 22532.93 22890.65 412.90 o -1 3 0 10792.21 11507.92 173.07 o 0 3 0 20.32 11.18 4.21 o 1 3 0 6379.20 6930.45 106.28 o 2 3 0 5668.39 5632.17 87.17 o 3 3 0 65.40 76.68 4.47 o 4 3 0 4946.72 5126.06 105.53 o 5 3 0 291.70 329.33 26.72 o 6 3 0 1546.64 1635.26 42.51 o 7 3 0 87.27 91.96 12.45 o 8 3 0 176.43 234.96 26.27 o 9 3 0 129.35 114.86 26.26 o 10 3 0 286.85 244.12 33.97 o -10 4 0 11.92 16.51 28.37 o -9 4 0 35.47 -9.09 24.81 o -8 4 0 7.66 3.07 13.02 o -7 4 0 2864.44 2831.89 68.48 o -6 4 0 849.38 886.66 79.82 o -5 4 0 250.86 235.20 26.39 o -4 4 0 711.15 708.34 16.82 o -3 4 0 2883.89 2950.43 49.66 o -2 4 0 506.39 537.67 14.34 o -1 4 0 443.57 459.38 17.54 o 0 4 0 57.63 50.52 5.81 o 1 4 0 4942.12 4641.50 74.89 o 2 4 0 79.10 88.90 14.10 o 3 4 0 1743.70 1671.04 30.36 o 4 4 0 483.20 461.90 20.22 o 5 4 0 1511.98 1464.21 54.88 o 6 4 0 328.48 383.97 20.99 o 7 4 0 253.35 273.33 44.12 o 8 4 0 190.75 164.73 17.75 o 9 4 0 6.47 -0.34 14.24 o 10 4 0 13.59 -2.98 22.59 o -10 5 0 154.49 297.13 43.07 o -9 5 0 407.39 485.26 46.53 o -8 5 0 1137.37 1250.37 66.07 o -7 5 0 363.79 420.24 36.88 o -6 5 0 60.76 71.40 12.84 o -5 5 0 896.04 891.56 29.29 o -4 5 0 6091.18 6243.03 99.76 o -3 5 0 1474.14 1449.20 31.13 o -2 5 0 2004.91 2119.50 39.24 o -1 5 0 10004.20 10906.53 349.50 o 0 5 0 4210.34 3908.31 65.59 o 1 5 0 233.85 244.67 12.72 o 2 5 0 25.43 31.16 5.90 o 3 5 0 384.89 386.36 23.74 o 4 5 0 14.05 22.16 10.60 o 5 5 0 94.52 104.06 15.34 o 6 5 0 5.96 -3.45 10.75 o 7 5 0 615.68 611.85 28.04 o 8 5 0 760.86 759.02 41.59 o 9 5 0 38.71 30.58 16.14 o -9 6 0 474.39 515.89 47.18 o -8 6 0 226.44 244.53 36.37 o -7 6 0 74.37 83.85 26.46 o -6 6 0 1716.10 1724.76 72.59 o -5 6 0 1087.38 1001.25 47.37 o -4 6 0 2018.61 2171.37 53.24 o -3 6 0 1708.89 1624.52 44.73 o -2 6 0 240.63 237.70 11.76 o -1 6 0 257.20 249.69 15.34 o 0 6 0 1494.67 1536.00 32.29 o 1 6 0 549.12 526.95 41.87 o 2 6 0 1080.12 943.59 23.50 o 3 6 0 1326.07 1327.56 63.37 o 4 6 0 253.67 232.22 17.50 o 5 6 0 57.11 45.63 13.18 o 6 6 0 86.80 102.02 16.22 o 7 6 0 81.51 52.43 16.96 o 8 6 0 52.34 77.40 30.32 o 9 6 0 33.87 53.42 19.56 o -9 7 0 720.06 743.92 56.80 o -8 7 0 22.43 86.25 28.80 o -7 7 0 9.56 11.61 24.79 o -6 7 0 53.85 69.58 22.86 o -5 7 0 2203.62 2111.69 81.68 o -4 7 0 1576.12 1483.36 62.76 o -3 7 0 1840.33 1816.04 67.82 o -2 7 0 852.60 770.09 29.54 o -1 7 0 922.93 938.42 30.66 o 0 7 0 44.61 42.51 8.96 o 1 7 0 788.89 796.35 44.84 o 2 7 0 0.80 3.61 11.81 o 3 7 0 1012.45 1056.90 37.20 o 4 7 0 393.66 355.89 22.91 o 5 7 0 3.94 6.73 13.93 o 6 7 0 153.62 133.84 18.90 o 7 7 0 1.54 17.76 15.84 o 8 7 0 6.05 -9.13 17.55 o -8 8 0 142.45 118.06 34.55 o -7 8 0 157.47 161.20 32.64 o -6 8 0 394.60 380.93 38.12 o -5 8 0 153.67 170.51 27.41 o -4 8 0 487.18 565.07 41.51 o -3 8 0 4076.75 4054.14 129.19 o -2 8 0 6294.04 6348.41 128.24 o -1 8 0 238.00 228.64 17.28 o 0 8 0 198.14 183.86 13.48 o 1 8 0 707.94 698.99 48.10 o 2 8 0 50.18 39.70 14.07 o 3 8 0 370.17 352.36 24.19 o 4 8 0 219.97 202.71 21.17 o 5 8 0 98.20 82.81 27.93 o 6 8 0 224.69 250.96 23.45 o 7 8 0 38.30 60.62 19.98 o -7 9 0 1207.05 1247.54 69.21 o -6 9 0 35.45 80.33 29.16 o -5 9 0 168.18 171.11 29.42 o -4 9 0 225.46 204.01 29.34 o -3 9 0 68.51 48.91 22.16 o -2 9 0 1.96 1.73 11.94 o -1 9 0 27.06 21.34 12.75 o 0 9 0 761.68 727.51 42.87 o 1 9 0 782.15 841.06 33.07 o 2 9 0 4.53 14.79 13.39 o 3 9 0 58.30 42.85 17.11 o 4 9 0 187.85 126.57 20.91 o 5 9 0 232.62 245.91 25.60 o 6 9 0 0.21 -1.10 19.11 o -6 10 0 136.49 161.99 35.52 o -5 10 0 1054.40 1100.61 62.42 o -4 10 0 592.96 587.93 45.30 o -3 10 0 23.96 53.57 24.44 o -2 10 0 111.67 156.57 27.58 o -1 10 0 1728.89 1540.02 64.92 o 0 10 0 478.33 525.85 40.17 o 1 10 0 3.69 9.32 20.76 o 2 10 0 53.93 74.23 26.18 o 3 10 0 156.68 143.11 20.43 o 4 10 0 110.19 69.18 21.38 o 5 10 0 20.29 25.79 21.92 o -4 11 0 588.30 631.39 49.22 o -3 11 0 199.88 270.40 35.43 o 0 11 0 13.69 42.62 21.82 o 1 11 0 127.15 149.86 29.74 o 2 11 0 385.00 409.28 38.68 o 3 11 0 11.86 51.75 27.66 o -3 -11 1 13.54 31.72 27.49 o -2 -11 1 7.49 41.75 25.98 o -1 -11 1 258.75 228.53 31.42 o 2 -11 1 341.43 386.31 38.62 o 3 -11 1 19.43 28.56 27.47 o 4 -11 1 28.90 19.23 29.54 o -5 -10 1 62.07 59.36 22.27 o -4 -10 1 89.45 99.69 19.79 o -3 -10 1 11.14 24.21 16.79 o -2 -10 1 30.50 14.46 15.98 o -1 -10 1 3.71 6.38 12.95 o 0 -10 1 259.14 264.41 29.77 o 1 -10 1 102.65 4.22 7.73 o 2 -10 1 406.16 421.29 38.57 o 3 -10 1 312.87 342.87 35.32 o 4 -10 1 0.12 28.84 25.82 o 5 -10 1 190.28 232.93 34.82 o 6 -10 1 437.45 454.29 45.27 o -7 -9 1 23.34 39.03 31.78 o -6 -9 1 32.10 36.64 24.10 o -5 -9 1 15.53 4.39 18.64 o -4 -9 1 39.52 0.68 21.41 o -3 -9 1 863.41 945.30 37.97 o -2 -9 1 19.30 18.67 23.39 o -1 -9 1 115.73 117.75 24.21 o 0 -9 1 1117.14 1115.59 30.75 o 1 -9 1 1134.95 1227.78 32.13 o 2 -9 1 654.01 616.66 42.63 o 3 -9 1 110.56 146.59 26.17 o 4 -9 1 32.22 5.40 22.90 o 5 -9 1 907.13 887.95 55.61 o 6 -9 1 208.31 180.30 32.18 o 7 -9 1 59.38 48.11 29.24 o -8 -8 1 51.32 34.93 21.39 o -7 -8 1 1.54 13.68 25.99 o -6 -8 1 27.25 -8.65 17.39 o -5 -8 1 17.16 31.83 17.25 o -4 -8 1 305.64 331.64 24.58 o -3 -8 1 0.32 0.33 12.75 o -2 -8 1 64.79 32.48 12.47 o -1 -8 1 322.36 292.06 44.69 o 0 -8 1 400.97 468.00 23.34 o 1 -8 1 130.28 146.96 22.43 o 2 -8 1 4.59 8.71 12.02 o 3 -8 1 1742.80 1633.02 66.96 o 4 -8 1 815.51 703.31 44.09 o 5 -8 1 127.13 122.98 26.38 o 6 -8 1 109.80 118.80 27.68 o 7 -8 1 0.76 -28.41 24.12 o 8 -8 1 51.69 68.18 31.49 o -8 -7 1 48.07 42.45 17.61 o -7 -7 1 283.84 263.84 32.02 o -6 -7 1 529.33 497.50 28.60 o -5 -7 1 28.09 12.54 19.81 o -4 -7 1 244.69 190.73 19.24 o -3 -7 1 15.67 2.55 14.39 o -2 -7 1 3082.69 3097.02 73.29 o -1 -7 1 1184.85 1136.31 33.54 o 0 -7 1 96.00 72.77 12.26 o 1 -7 1 1899.52 1975.28 40.57 o 2 -7 1 17.90 18.69 8.40 o 3 -7 1 81.85 93.00 13.69 o 4 -7 1 170.24 211.54 17.46 o 5 -7 1 106.73 103.33 23.95 o 6 -7 1 537.98 516.67 41.47 o 7 -7 1 2210.38 2051.88 87.52 o 8 -7 1 8.18 -27.83 24.57 o 9 -7 1 9.29 9.24 30.56 o -9 -6 1 80.56 71.32 18.86 o -8 -6 1 25.59 26.73 16.63 o -7 -6 1 95.99 110.02 24.61 o -6 -6 1 5.06 -6.89 12.27 o -5 -6 1 2290.37 2263.36 70.90 o -4 -6 1 1323.50 1135.56 60.37 o -3 -6 1 45.01 56.58 12.14 o -2 -6 1 18.38 42.58 8.41 o -1 -6 1 2819.83 2963.63 53.83 o 0 -6 1 2244.49 2246.19 57.73 o 1 -6 1 1752.21 1628.19 69.75 o 2 -6 1 755.37 839.02 32.41 o 3 -6 1 761.82 899.57 36.41 o 4 -6 1 183.11 196.48 15.76 o 5 -6 1 223.76 220.77 17.12 o 6 -6 1 321.93 297.99 20.92 o 7 -6 1 1487.15 1540.40 71.32 o 8 -6 1 278.05 288.32 38.79 o 9 -6 1 1.52 20.52 30.83 o -10 -5 1 99.03 130.10 21.46 o -9 -5 1 257.75 233.95 21.56 o -8 -5 1 0.94 -8.66 19.62 o -7 -5 1 58.39 33.69 19.74 o -6 -5 1 1443.30 1464.15 96.07 o -5 -5 1 1113.69 1148.63 35.73 o -4 -5 1 55.07 34.81 10.06 o -3 -5 1 323.25 339.45 12.24 o -2 -5 1 477.79 430.54 14.56 o -1 -5 1 435.40 426.49 15.89 o 0 -5 1 1799.74 1720.38 41.70 o 1 -5 1 804.02 838.41 20.39 o 2 -5 1 8383.14 8646.64 134.60 o 3 -5 1 3463.35 3630.01 86.30 o 4 -5 1 37.49 56.15 13.98 o 5 -5 1 252.79 241.48 30.09 o 6 -5 1 3.42 16.63 11.80 o 7 -5 1 74.85 100.06 16.31 o 8 -5 1 118.57 123.77 29.65 o 9 -5 1 31.06 18.94 25.82 o 10 -5 1 120.41 112.25 36.06 o -10 -4 1 2.89 19.76 23.40 o -9 -4 1 0.53 8.58 13.23 o -8 -4 1 21.93 0.67 21.01 o -7 -4 1 278.89 260.97 18.88 o -6 -4 1 31.32 23.43 16.16 o -5 -4 1 177.88 181.54 14.14 o -4 -4 1 5536.65 5561.37 88.59 o -3 -4 1 19557.42 19885.18 365.15 o -2 -4 1 3237.51 3337.46 55.96 o -1 -4 1 422.31 485.32 16.99 o 0 -4 1 786.46 678.20 21.92 o 1 -4 1 51.09 51.10 9.41 o 2 -4 1 393.42 389.03 12.11 o 3 -4 1 171.77 212.34 9.21 o 4 -4 1 689.95 738.36 24.54 o 5 -4 1 4544.07 4488.00 137.07 o 6 -4 1 200.73 180.91 24.86 o 7 -4 1 414.39 352.29 56.88 o 8 -4 1 753.92 760.05 41.54 o 9 -4 1 1251.07 1241.76 45.07 o -10 -3 1 4.37 -16.12 22.04 o -9 -3 1 438.10 435.78 23.81 o -8 -3 1 1318.04 1356.92 53.88 o -7 -3 1 14.68 15.91 9.65 o -6 -3 1 558.77 519.84 21.64 o -5 -3 1 310.85 366.42 17.30 o -4 -3 1 29.82 24.35 4.33 o -3 -3 1 652.72 619.98 14.06 o -2 -3 1 2000.87 2086.83 35.63 o -1 -3 1 5841.57 6031.84 93.78 o 0 -3 1 8599.61 8683.24 132.19 o 1 -3 1 172.55 200.34 9.77 o 2 -3 1 322.79 362.97 12.46 o 3 -3 1 1065.58 1099.88 25.48 o 4 -3 1 5436.63 5431.44 85.51 o 5 -3 1 353.82 375.22 18.57 o 6 -3 1 1263.34 1344.04 41.63 o 7 -3 1 64.34 76.81 13.59 o 8 -3 1 179.43 180.78 18.43 o 9 -3 1 616.41 575.88 31.23 o 10 -3 1 4.37 6.55 22.16 o -11 -2 1 29.60 47.19 25.37 o -10 -2 1 2.85 -25.45 19.70 o -9 -2 1 1.73 20.38 17.89 o -8 -2 1 74.23 88.39 11.84 o -7 -2 1 1754.51 1626.30 41.63 o -6 -2 1 189.26 141.97 11.54 o -5 -2 1 3274.17 3175.17 52.98 o -4 -2 1 62.02 73.73 5.16 o -3 -2 1 613.33 640.03 13.67 o -2 -2 1 16888.65 17174.41 254.38 o -1 -2 1 14728.28 15466.61 233.24 o 0 -2 1 10039.02 10351.60 154.78 o 1 -2 1 6972.66 7475.41 200.37 o 2 -2 1 210.07 197.25 9.73 o 3 -2 1 3843.78 4099.67 98.68 o 4 -2 1 2026.88 2130.01 48.30 o 5 -2 1 117.10 90.59 10.81 o 6 -2 1 4166.93 4325.17 92.17 o 7 -2 1 974.80 1009.84 34.12 o 8 -2 1 644.62 733.04 56.70 o 9 -2 1 170.47 201.58 27.17 o 10 -2 1 127.77 124.29 26.74 o -11 -1 1 1.01 43.57 26.62 o -10 -1 1 8.06 5.50 20.91 o -9 -1 1 82.98 63.52 21.39 o -8 -1 1 15.26 13.78 9.77 o -7 -1 1 1228.55 1119.60 31.55 o -6 -1 1 51.79 71.81 7.01 o -5 -1 1 5263.46 4845.79 94.94 o -4 -1 1 2655.41 2460.58 40.79 o -3 -1 1 454.42 542.37 11.68 o -2 -1 1 13892.21 14333.23 256.50 o -1 -1 1 14857.14 14566.17 278.37 o 0 -1 1 118.32 149.75 4.03 o 1 -1 1 8751.66 8341.88 217.18 o 2 -1 1 905.85 923.92 22.06 o 3 -1 1 7505.84 7386.01 127.01 o 4 -1 1 1248.39 1261.15 36.20 o 5 -1 1 3314.25 3326.34 55.52 o 6 -1 1 745.28 677.44 24.62 o 7 -1 1 3492.46 3386.63 76.32 o 8 -1 1 181.58 175.07 23.21 o 9 -1 1 125.50 82.94 22.10 o 10 -1 1 155.37 165.62 29.96 o -11 0 1 24.76 44.59 26.59 o -10 0 1 351.20 380.03 35.87 o -9 0 1 358.61 459.31 34.58 o -8 0 1 542.74 502.73 32.22 o -7 0 1 960.89 929.58 34.91 o -6 0 1 2626.03 2570.45 44.86 o -5 0 1 1.51 5.86 3.95 o -4 0 1 496.56 484.31 11.67 o -3 0 1 449.12 441.18 35.28 o -2 0 1 8696.96 -0.29 0.60 o -1 0 1 910.48 891.58 14.49 o 0 0 1 317.36 398.93 8.67 o 1 0 1 88.66 87.88 7.54 o 2 0 1 14848.46 14749.18 218.49 o 3 0 1 1883.20 2007.58 33.65 o 4 0 1 277.06 296.50 10.75 o 5 0 1 224.97 266.93 10.38 o 6 0 1 179.05 184.16 9.60 o 7 0 1 38.06 31.63 14.32 o 8 0 1 55.57 56.83 19.44 o 9 0 1 53.31 75.40 21.37 o 10 0 1 1051.70 1134.57 59.26 o -11 1 1 51.08 80.07 28.39 o -10 1 1 116.22 146.95 26.87 o -9 1 1 519.84 497.62 34.95 o -8 1 1 370.54 339.79 26.98 o -7 1 1 1326.75 1218.84 50.03 o -6 1 1 49.79 84.99 9.40 o -5 1 1 279.92 293.62 15.91 o -4 1 1 6655.22 6322.07 117.24 o -3 1 1 21161.47 22290.33 328.52 o -2 1 1 3455.06 3946.37 60.01 o -1 1 1 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