#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:42:18 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181278 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/56/2235608.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_2235608_Fobs loop_ _publ_author_name 'Liao, Chuang-Yi' 'Lee, Hon Man' _publ_section_title ; 1,3-Bis(2-anilino-2-oxoethyl)-1H-imidazol-3-ium chloride ; _journal_coeditor_code RZ2771 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2232 _journal_volume 68 _journal_year 2012 _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 90.789 _cell_angle_gamma 90.000 _cell_length_a 8.4375 _cell_length_b 12.0446 _cell_length_c 17.5449 _exptl_crystal_F_000 776.00 _reflns_d_resolution_high 0.7965 _cod_data_source_file rz2771Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ppc048 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 222.87 _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 51.38 38.26 5.54 o 2 0 0 49669.61 49503.50 1198.82 o 3 0 0 1573.47 1525.59 40.82 o 4 0 0 2363.69 2636.35 68.62 o 5 0 0 764.51 769.43 30.04 o 6 0 0 35.60 16.29 21.55 o 7 0 0 124.77 116.68 35.77 o 8 0 0 418.33 496.76 55.98 o 9 0 0 92.89 79.76 48.21 o 10 0 0 1.03 57.74 57.74 o 1 1 0 0.40 -1.91 3.83 o 2 1 0 0.06 -3.15 6.31 o 3 1 0 4455.52 4396.29 89.50 o 4 1 0 25.02 14.36 7.42 o 5 1 0 2118.21 2053.24 45.87 o 6 1 0 71.87 82.79 12.38 o 7 1 0 499.95 530.55 28.97 o 8 1 0 185.14 132.34 29.59 o 9 1 0 179.63 228.67 37.74 o 10 1 0 7.12 88.94 64.36 o 0 2 0 498.58 568.28 22.58 o 1 2 0 168.66 158.77 7.53 o 2 2 0 8464.51 8409.86 165.71 o 3 2 0 27.51 44.62 8.56 o 4 2 0 5232.41 5200.68 106.46 o 5 2 0 764.65 798.55 30.17 o 6 2 0 571.93 582.44 20.38 o 7 2 0 458.85 457.22 21.79 o 8 2 0 186.04 221.43 26.08 o 9 2 0 93.38 108.85 52.57 o 10 2 0 10.82 31.66 41.97 o 1 3 0 731.91 769.21 17.36 o 2 3 0 7404.76 7500.63 138.88 o 3 3 0 2.46 0.68 6.50 o 4 3 0 501.01 493.72 15.39 o 5 3 0 1347.11 1312.06 32.48 o 6 3 0 677.09 695.48 24.50 o 7 3 0 100.85 123.16 15.57 o 8 3 0 647.42 674.54 31.30 o 9 3 0 339.61 353.27 69.70 o 10 3 0 38.82 26.87 41.83 o 0 4 0 403.51 407.87 17.39 o 1 4 0 106.77 113.56 8.61 o 2 4 0 2356.73 2470.91 48.17 o 3 4 0 213.55 229.53 10.69 o 4 4 0 400.34 416.93 16.47 o 5 4 0 38.58 37.27 10.19 o 6 4 0 143.62 150.08 14.19 o 7 4 0 95.86 85.45 16.38 o 8 4 0 130.19 174.16 26.41 o 9 4 0 67.99 17.20 37.20 o 10 4 0 0.03 12.03 43.39 o 1 5 0 143.64 145.10 11.49 o 2 5 0 80.84 90.03 8.83 o 3 5 0 203.05 187.61 10.35 o 4 5 0 63.11 80.23 9.86 o 5 5 0 1633.05 1582.86 39.12 o 6 5 0 78.45 76.76 14.72 o 7 5 0 334.57 272.72 65.63 o 8 5 0 65.57 45.01 32.39 o 9 5 0 12.92 59.20 38.96 o 0 6 0 2.84 12.24 15.81 o 1 6 0 76.26 88.48 9.70 o 2 6 0 700.83 701.26 26.71 o 3 6 0 102.95 97.62 10.73 o 4 6 0 881.22 921.82 25.92 o 5 6 0 240.03 289.29 20.71 o 6 6 0 200.87 180.11 26.59 o 7 6 0 552.67 600.82 34.89 o 8 6 0 26.63 -16.81 33.61 o 9 6 0 56.18 26.56 40.27 o 1 7 0 2953.05 3001.07 65.87 o 2 7 0 16.45 17.00 10.84 o 3 7 0 412.96 428.90 17.57 o 4 7 0 65.88 59.51 13.17 o 5 7 0 42.92 40.26 14.49 o 6 7 0 58.83 50.33 21.49 o 7 7 0 89.98 71.58 42.39 o 8 7 0 3.24 -21.90 43.79 o 9 7 0 20.31 2.61 57.09 o 0 8 0 400.71 392.42 24.42 o 1 8 0 130.31 141.15 13.80 o 2 8 0 3.01 -6.11 12.22 o 3 8 0 26.28 37.65 13.31 o 4 8 0 8.46 7.31 15.77 o 5 8 0 0.54 3.70 18.20 o 6 8 0 28.07 59.79 27.51 o 7 8 0 10.07 2.96 42.94 o 8 8 0 81.85 119.24 55.93 o 1 9 0 582.65 553.97 26.40 o 2 9 0 123.06 141.63 31.45 o 3 9 0 749.79 777.84 34.44 o 4 9 0 40.10 70.90 21.02 o 5 9 0 268.73 205.33 45.54 o 6 9 0 2.58 -20.77 41.53 o 7 9 0 12.48 28.24 51.32 o 8 9 0 4.63 -22.02 53.77 o 0 10 0 164.46 197.04 32.28 o 1 10 0 10.29 15.89 19.83 o 2 10 0 26.76 8.40 24.54 o 3 10 0 31.37 35.46 19.60 o 4 10 0 6.67 31.06 23.07 o 5 10 0 35.53 34.14 28.09 o 6 10 0 128.63 92.45 51.17 o 7 10 0 3.45 -7.62 53.77 o 1 11 0 726.16 719.16 116.28 o 2 11 0 172.78 136.24 25.40 o 3 11 0 188.78 147.40 31.19 o 4 11 0 5.51 14.18 28.71 o 5 11 0 6.10 33.81 47.05 o 6 11 0 44.37 1.35 55.23 o 7 11 0 0.82 -17.56 59.64 o 0 12 0 985.68 1095.46 84.17 o 1 12 0 64.00 73.81 26.17 o 2 12 0 265.23 243.07 30.23 o 3 12 0 9.16 5.85 32.37 o 4 12 0 1.64 44.80 45.70 o 5 12 0 29.55 38.17 54.88 o 6 12 0 2.82 15.70 56.33 o 1 13 0 15.86 1.06 29.02 o 2 13 0 36.33 36.91 37.19 o 3 13 0 0.03 42.22 57.91 o 4 13 0 20.24 62.75 51.87 o 5 13 0 52.00 51.57 61.60 o 0 14 0 2.21 12.34 54.18 o 1 14 0 6.41 10.42 40.88 o 2 14 0 0.28 13.71 47.13 o 3 14 0 2.38 -24.48 58.34 o 4 14 0 6.72 0.35 63.46 o 1 15 0 20.58 -26.16 52.32 o -10 1 1 6.51 31.70 59.24 o -9 1 1 44.68 56.33 51.87 o -8 1 1 1.70 -11.04 22.07 o -7 1 1 24.38 18.17 18.79 o -6 1 1 332.52 351.81 16.63 o -5 1 1 189.12 200.76 15.11 o -4 1 1 194.11 187.93 10.83 o -3 1 1 714.27 697.88 16.45 o -2 1 1 3014.34 2761.27 52.07 o -1 1 1 889.62 881.58 20.61 o 0 1 1 782.49 790.23 20.29 o 1 1 1 913.68 896.15 16.27 o 2 1 1 10602.67 10002.96 239.43 o 3 1 1 879.32 977.87 28.48 o 4 1 1 0.32 -5.02 10.05 o 5 1 1 18.76 21.06 9.11 o 6 1 1 96.76 101.24 21.93 o 7 1 1 162.58 150.34 22.90 o 8 1 1 185.37 188.34 31.12 o 9 1 1 3.47 -4.62 32.20 o 10 1 1 17.96 31.40 56.33 o -10 2 1 32.75 68.82 65.51 o -9 2 1 1.08 22.91 34.12 o -8 2 1 118.92 132.11 26.91 o -7 2 1 35.47 20.76 17.08 o -6 2 1 523.31 553.23 21.65 o -5 2 1 173.90 163.40 17.68 o -4 2 1 1472.35 1513.26 34.53 o -3 2 1 193.92 184.25 9.02 o -2 2 1 3205.30 3357.37 74.60 o -1 2 1 129.82 176.01 10.72 o 0 2 1 1281.00 1209.16 28.06 o 1 2 1 422.34 444.85 10.66 o 2 2 1 44.31 43.72 5.54 o 3 2 1 1924.61 1881.44 48.49 o 4 2 1 7.04 14.10 8.69 o 5 2 1 2104.20 2132.89 52.38 o 6 2 1 82.37 89.75 12.28 o 7 2 1 835.62 874.38 32.17 o 8 2 1 0.34 4.34 23.29 o 9 2 1 225.72 279.06 39.55 o 10 2 1 13.78 21.50 39.65 o -10 3 1 2.65 35.26 43.69 o -9 3 1 39.91 69.10 28.46 o -8 3 1 61.28 47.34 24.91 o -7 3 1 0.26 3.85 17.31 o -6 3 1 203.27 202.09 17.21 o -5 3 1 385.06 415.05 16.34 o -4 3 1 1711.32 1612.30 37.03 o -3 3 1 1115.46 1155.98 29.28 o -2 3 1 8733.66 8569.61 186.70 o -1 3 1 0.00 -2.42 7.71 o 0 3 1 5901.81 5970.44 132.05 o 1 3 1 270.83 295.21 18.04 o 2 3 1 457.11 444.98 12.77 o 3 3 1 484.26 485.19 14.30 o 4 3 1 14.20 3.57 7.57 o 5 3 1 11.55 21.28 8.89 o 6 3 1 10.96 3.29 11.17 o 7 3 1 5.13 6.37 13.52 o 8 3 1 34.45 50.90 19.45 o 9 3 1 167.01 191.10 37.42 o 10 3 1 84.76 54.29 42.02 o -10 4 1 0.55 28.44 45.03 o -9 4 1 96.14 133.35 39.20 o -8 4 1 47.66 45.67 24.69 o -7 4 1 0.39 6.71 17.54 o -6 4 1 207.92 211.40 15.71 o -5 4 1 822.36 857.31 22.93 o -4 4 1 732.80 763.46 22.43 o -3 4 1 6953.55 6937.30 152.60 o -2 4 1 632.44 629.77 16.92 o -1 4 1 4885.20 4912.61 110.30 o 0 4 1 16.26 18.40 7.74 o 1 4 1 2723.22 2715.27 52.76 o 2 4 1 1165.40 1259.07 42.57 o 3 4 1 1888.44 1967.89 42.73 o 4 4 1 322.02 367.54 21.51 o 5 4 1 501.62 539.21 18.45 o 6 4 1 332.07 353.48 17.41 o 7 4 1 52.47 29.35 16.48 o 8 4 1 454.46 527.61 43.50 o 9 4 1 11.53 29.59 35.44 o 10 4 1 171.52 225.03 47.29 o -9 5 1 85.85 77.20 54.68 o -8 5 1 657.42 704.22 39.98 o -7 5 1 247.16 281.81 23.67 o -6 5 1 3464.78 3386.62 73.77 o -5 5 1 1.28 -5.72 11.45 o -4 5 1 1574.74 1601.79 38.03 o -3 5 1 33.06 39.43 8.91 o -2 5 1 454.56 553.45 17.62 o -1 5 1 1473.55 1582.84 36.23 o 0 5 1 1083.86 1058.12 28.17 o 1 5 1 363.10 382.48 12.27 o 2 5 1 1565.79 1461.63 31.61 o 3 5 1 51.76 38.28 8.06 o 4 5 1 64.82 82.69 17.58 o 5 5 1 119.29 114.94 14.67 o 6 5 1 49.40 48.89 13.07 o 7 5 1 102.31 134.03 19.69 o 8 5 1 38.27 7.65 32.62 o 9 5 1 232.34 223.38 52.27 o -9 6 1 50.17 47.10 56.99 o -8 6 1 397.36 303.59 57.34 o -7 6 1 1185.70 1238.08 50.58 o -6 6 1 355.50 395.22 27.41 o -5 6 1 2770.12 2878.35 64.18 o -4 6 1 161.16 184.44 13.48 o -3 6 1 951.56 928.05 25.11 o -2 6 1 80.81 88.54 10.10 o -1 6 1 495.20 421.89 20.94 o 0 6 1 12.64 6.23 8.13 o 1 6 1 1277.20 1227.75 30.12 o 2 6 1 343.70 384.71 16.53 o 3 6 1 1223.16 1226.80 31.17 o 4 6 1 1428.78 1479.23 36.39 o 5 6 1 3.54 11.07 11.54 o 6 6 1 3124.65 3106.77 74.42 o 7 6 1 281.01 212.79 34.38 o 8 6 1 575.26 576.06 124.88 o 9 6 1 78.76 53.14 40.85 o -9 7 1 101.85 118.54 66.17 o -8 7 1 484.96 536.49 70.13 o -7 7 1 7.10 20.41 28.60 o -6 7 1 95.49 70.16 21.89 o -5 7 1 4.26 -7.96 16.76 o -4 7 1 11.30 8.80 12.31 o -3 7 1 41.37 33.18 11.63 o -2 7 1 7.24 7.68 10.49 o -1 7 1 297.73 293.24 14.43 o 0 7 1 730.80 804.01 22.89 o 1 7 1 260.19 265.73 18.96 o 2 7 1 1627.88 1686.84 37.16 o 3 7 1 25.51 20.21 10.75 o 4 7 1 20.42 12.43 12.16 o 5 7 1 233.47 229.15 34.24 o 6 7 1 656.69 572.89 32.51 o 7 7 1 5.81 -1.28 31.57 o 8 7 1 4.72 -5.97 35.20 o 9 7 1 17.26 -11.69 57.59 o -8 8 1 1.89 -7.83 54.03 o -7 8 1 11.52 0.00 46.30 o -6 8 1 43.41 49.53 23.87 o -5 8 1 305.39 317.92 26.12 o -4 8 1 214.85 223.38 35.19 o -3 8 1 1146.99 1161.58 31.92 o -2 8 1 10.10 -6.31 12.63 o -1 8 1 81.65 67.47 14.85 o 0 8 1 575.81 608.73 21.06 o 1 8 1 34.05 32.61 11.80 o 2 8 1 1514.63 1503.79 37.92 o 3 8 1 2.42 -6.33 12.67 o 4 8 1 0.04 -7.11 14.21 o 5 8 1 134.26 125.76 18.61 o 6 8 1 52.84 46.60 39.13 o 7 8 1 15.44 1.40 42.29 o 8 8 1 245.27 382.19 64.81 o -8 9 1 431.48 451.82 78.20 o -7 9 1 0.03 -24.81 49.61 o -6 9 1 65.95 72.93 30.56 o -5 9 1 120.45 178.77 25.86 o -4 9 1 41.33 80.26 22.42 o -3 9 1 1.03 16.06 25.35 o -2 9 1 545.55 561.16 36.58 o -1 9 1 165.90 183.72 32.91 o 0 9 1 540.31 560.47 35.64 o 1 9 1 28.07 48.50 21.23 o 2 9 1 198.79 262.83 32.54 o 3 9 1 0.01 11.52 15.79 o 4 9 1 535.30 560.46 32.89 o 5 9 1 0.01 -6.13 24.77 o 6 9 1 45.84 64.21 45.30 o 7 9 1 24.20 -5.72 50.16 o 8 9 1 157.14 157.41 62.05 o -7 10 1 1.37 38.83 55.03 o -6 10 1 57.01 -3.46 45.80 o -5 10 1 13.10 7.87 30.67 o -4 10 1 227.33 240.81 28.31 o -3 10 1 94.32 114.07 27.49 o -2 10 1 579.46 562.60 33.56 o -1 10 1 848.46 834.65 41.64 o 0 10 1 1339.08 1281.30 43.99 o 1 10 1 525.29 496.78 27.41 o 2 10 1 182.50 189.68 22.29 o 3 10 1 159.16 141.03 20.96 o 4 10 1 614.36 518.34 82.52 o 5 10 1 329.67 273.84 52.22 o 6 10 1 30.58 27.79 45.90 o 7 10 1 57.99 5.37 53.62 o -7 11 1 1.89 81.82 62.05 o -6 11 1 15.39 -16.55 53.37 o -5 11 1 62.50 95.59 42.26 o -4 11 1 169.99 142.78 47.96 o -3 11 1 154.12 142.71 31.55 o -2 11 1 475.35 418.10 31.28 o -1 11 1 711.61 581.03 82.37 o 0 11 1 0.40 -7.22 26.14 o 1 11 1 0.08 -14.55 29.10 o 2 11 1 199.26 138.06 24.17 o 3 11 1 99.48 84.65 22.77 o 4 11 1 6.05 28.19 43.04 o 5 11 1 6.06 9.93 47.71 o 6 11 1 154.36 174.42 57.39 o 7 11 1 0.19 -4.16 58.54 o -6 12 1 87.44 49.16 58.99 o -5 12 1 97.88 113.37 57.69 o -4 12 1 112.23 58.27 33.37 o -3 12 1 470.43 500.96 44.14 o -2 12 1 51.94 18.63 30.86 o -1 12 1 77.01 23.80 31.00 o 0 12 1 853.29 835.70 63.48 o 1 12 1 11.61 5.43 25.53 o 2 12 1 351.65 356.96 33.50 o 3 12 1 12.30 4.70 35.79 o 4 12 1 22.52 -22.15 44.29 o 5 12 1 7.84 -5.77 53.82 o 6 12 1 13.18 -27.19 54.38 o -5 13 1 4.41 -27.99 55.98 o -4 13 1 80.46 97.37 55.33 o -3 13 1 1.48 -20.52 41.03 o -2 13 1 44.12 26.73 40.46 o -1 13 1 7.48 -14.48 28.95 o 0 13 1 154.60 100.13 36.46 o 1 13 1 4.26 -11.52 28.54 o 2 13 1 96.17 108.53 37.23 o 3 13 1 2.25 5.57 50.36 o 4 13 1 0.70 -11.79 54.03 o 5 13 1 71.18 72.08 58.54 o -3 14 1 8.47 -13.53 42.35 o -2 14 1 63.51 91.85 43.18 o -1 14 1 1.02 23.50 39.56 o 0 14 1 24.37 -18.86 37.73 o 1 14 1 64.18 85.21 34.68 o 2 14 1 36.32 24.03 50.39 o 3 14 1 29.07 49.81 63.41 o -1 15 1 103.78 87.54 47.45 o 0 15 1 217.44 292.19 42.74 o 1 15 1 80.87 27.11 45.44 o -9 0 2 92.47 94.06 52.07 o -8 0 2 31.74 63.86 43.19 o -7 0 2 200.36 151.59 26.05 o -6 0 2 3444.57 3486.44 92.32 o -5 0 2 713.93 792.41 39.10 o -4 0 2 2404.28 2259.82 59.90 o -3 0 2 3942.39 3882.52 97.70 o -2 0 2 10956.02 10573.87 258.49 o -1 0 2 5166.61 4503.42 129.40 o 0 0 2 6197.11 5574.64 135.88 o 1 0 2 3893.43 3728.46 106.63 o 2 0 2 782.93 737.93 30.71 o 3 0 2 2066.38 2075.95 76.36 o 4 0 2 89.84 101.71 15.49 o 5 0 2 2183.05 2111.37 81.99 o 6 0 2 24.40 6.66 20.72 o 7 0 2 1540.55 1434.96 66.78 o 8 0 2 3.29 9.63 40.13 o 9 0 2 1049.66 990.52 81.92 o 10 0 2 3.42 15.50 57.79 o -9 1 2 187.33 185.10 52.37 o -8 1 2 594.71 549.68 32.69 o -7 1 2 45.78 54.80 17.41 o -6 1 2 500.64 460.38 16.94 o -5 1 2 516.86 508.46 15.97 o -4 1 2 347.84 390.33 12.93 o -3 1 2 3907.69 3729.27 66.51 o -2 1 2 1569.06 1488.77 32.01 o -1 1 2 160.51 134.85 5.66 o 0 1 2 582.33 650.38 13.22 o 1 1 2 5409.60 4774.86 104.20 o 2 1 2 380.75 358.88 9.23 o 3 1 2 1248.21 1289.14 28.09 o 4 1 2 0.52 8.06 7.90 o 5 1 2 915.16 887.96 29.45 o 6 1 2 285.65 271.73 19.30 o 7 1 2 128.82 118.72 25.10 o 8 1 2 421.86 433.36 30.10 o 9 1 2 191.34 201.12 29.84 o 10 1 2 57.15 62.32 42.12 o -10 2 2 129.20 251.17 68.32 o -9 2 2 121.35 115.73 34.08 o -8 2 2 414.82 445.09 37.71 o -7 2 2 45.56 15.65 16.96 o -6 2 2 12.45 11.62 13.52 o -5 2 2 18.00 20.19 10.19 o -4 2 2 69.83 64.32 8.80 o -3 2 2 1.38 4.59 6.56 o -2 2 2 5933.73 5864.34 130.16 o -1 2 2 1570.44 1685.19 51.35 o 0 2 2 1478.18 1457.80 33.86 o 1 2 2 5397.81 5418.31 94.15 o 2 2 2 234.15 253.12 7.72 o 3 2 2 1014.33 1040.64 22.14 o 4 2 2 80.85 114.84 12.48 o 5 2 2 551.99 537.69 15.91 o 6 2 2 1.32 6.73 10.97 o 7 2 2 156.66 165.77 19.22 o 8 2 2 125.51 92.11 24.40 o 9 2 2 71.38 68.45 28.16 o 10 2 2 144.27 65.76 62.15 o -10 3 2 39.52 50.41 71.48 o -9 3 2 79.02 47.92 35.38 o -8 3 2 293.34 297.28 49.13 o -7 3 2 1.07 27.27 17.40 o -6 3 2 1.36 15.60 13.79 o -5 3 2 9.38 11.54 10.66 o -4 3 2 1439.65 1483.94 34.60 o -3 3 2 235.09 261.60 14.57 o -2 3 2 3274.76 3185.41 80.89 o -1 3 2 2984.18 2885.14 73.29 o 0 3 2 417.82 427.79 11.03 o 1 3 2 1564.77 1573.92 29.24 o 2 3 2 3914.50 4004.47 70.73 o 3 3 2 245.75 271.06 11.39 o 4 3 2 904.11 848.88 20.23 o 5 3 2 0.03 7.71 8.71 o 6 3 2 39.07 22.66 11.22 o 7 3 2 311.19 341.08 19.55 o 8 3 2 3.76 17.94 23.35 o 9 3 2 3.85 19.36 27.77 o 10 3 2 74.12 77.51 42.71 o -10 4 2 3.89 10.03 66.97 o -9 4 2 100.45 122.46 38.93 o -8 4 2 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