#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/70/2207081.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_2207081_Fobs loop_ _publ_author_name 'Yuan, Ji-Xin' _publ_section_title ; 2,2'-Biimidazol-1-ium trichloroacetate ; _journal_coeditor_code WK6059 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3294 _journal_page_last o3296 _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 100.858 _cell_angle_gamma 90.000 _cell_length_a 12.4010 _cell_length_b 5.5664 _cell_length_c 17.3648 _exptl_crystal_F_000 600.00 _reflns_d_resolution_high 0.8326 _[local]_cod_data_source_file wk6059Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' m31m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 185.49 _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 0 816.37 879.18 24.77 o 2 0 0 347.73 351.38 10.99 o 3 0 0 2125.22 2300.56 65.01 o 4 0 0 2102.14 2363.66 67.40 o 5 0 0 2647.43 2674.63 76.41 o 6 0 0 5.91 13.89 2.77 o 7 0 0 262.09 242.94 10.66 o 8 0 0 856.69 911.77 35.47 o 9 0 0 2003.95 1938.90 68.72 o 10 0 0 0.15 -0.72 2.94 o 11 0 0 27.61 25.47 5.38 o 12 0 0 10.96 17.52 4.92 o 13 0 0 6.77 27.77 10.30 o 14 0 0 0.14 25.58 10.40 o 1 1 0 3656.62 3654.37 84.70 o 2 1 0 70.39 71.87 2.76 o 3 1 0 2794.05 2867.70 69.47 o 4 1 0 71.52 67.40 3.72 o 5 1 0 233.23 231.88 8.03 o 6 1 0 4767.80 5031.53 121.76 o 7 1 0 379.67 351.75 11.77 o 8 1 0 35.33 38.10 4.17 o 9 1 0 808.22 727.95 21.88 o 10 1 0 1580.39 1547.00 42.00 o 11 1 0 48.29 57.14 7.35 o 12 1 0 548.41 518.14 26.98 o 13 1 0 0.85 0.98 4.55 o 14 1 0 2.40 28.80 8.10 o 0 2 0 2014.45 2336.20 111.20 o 1 2 0 406.15 371.13 11.88 o 2 2 0 133.36 163.08 6.21 o 3 2 0 5.98 7.53 1.76 o 4 2 0 271.76 248.81 10.11 o 5 2 0 2075.93 2154.85 53.92 o 6 2 0 2007.45 2062.03 52.27 o 7 2 0 56.66 85.29 5.55 o 8 2 0 1.85 3.62 2.57 o 9 2 0 44.31 44.00 5.80 o 10 2 0 18.86 25.50 6.94 o 11 2 0 43.48 34.48 14.92 o 12 2 0 8.11 15.64 6.50 o 13 2 0 80.30 78.92 12.36 o 1 3 0 59.93 61.51 4.51 o 2 3 0 398.60 394.78 11.85 o 3 3 0 357.19 317.00 9.46 o 4 3 0 1207.26 1181.37 31.53 o 5 3 0 187.33 173.20 7.52 o 6 3 0 553.60 557.93 20.37 o 7 3 0 19.73 21.32 6.37 o 8 3 0 60.23 66.07 9.72 o 9 3 0 840.22 851.85 40.12 o 10 3 0 1.50 2.51 7.18 o 11 3 0 71.33 70.88 11.64 o 12 3 0 30.77 47.18 14.17 o 13 3 0 5.65 7.66 7.84 o 0 4 0 1607.24 1688.51 59.90 o 1 4 0 354.18 347.33 11.44 o 2 4 0 327.34 347.48 11.57 o 3 4 0 233.41 243.82 10.28 o 4 4 0 13.10 13.80 3.87 o 5 4 0 73.99 77.59 10.31 o 6 4 0 50.09 59.03 9.65 o 7 4 0 108.95 124.06 13.53 o 8 4 0 1.32 4.67 4.88 o 9 4 0 142.38 135.17 15.41 o 10 4 0 186.44 174.17 18.05 o 11 4 0 0.25 3.67 6.89 o 1 5 0 329.84 286.15 22.38 o 2 5 0 16.11 19.13 4.51 o 3 5 0 20.44 20.88 7.67 o 4 5 0 104.54 108.89 12.87 o 5 5 0 98.55 91.90 12.21 o 6 5 0 101.98 80.20 13.70 o 7 5 0 119.87 111.45 14.10 o 8 5 0 185.37 180.37 18.38 o 9 5 0 1.43 3.55 7.21 o 0 6 0 70.01 62.29 13.99 o 1 6 0 17.14 7.09 9.48 o 2 6 0 14.14 5.96 6.90 o 3 6 0 15.53 41.14 14.33 o 4 6 0 138.06 142.03 25.86 o 5 6 0 576.30 575.68 50.96 o 6 6 0 87.10 117.54 21.76 o -14 1 1 24.32 31.88 8.92 o -13 1 1 118.49 128.77 11.84 o -12 1 1 12.71 14.57 4.76 o -11 1 1 1.15 3.03 3.75 o -10 1 1 8.13 9.10 3.36 o -9 1 1 63.18 64.62 5.59 o -8 1 1 111.37 130.46 9.34 o -7 1 1 27.42 30.99 3.45 o -6 1 1 283.49 279.14 9.55 o -5 1 1 35.70 48.96 4.61 o -4 1 1 2347.83 2532.99 61.89 o -3 1 1 9122.21 9558.76 226.67 o -2 1 1 1608.33 1638.39 39.91 o -1 1 1 8904.08 9528.87 266.00 o 0 1 1 55.55 76.11 2.71 o 1 1 1 819.15 825.21 27.69 o 2 1 1 2747.91 2906.18 68.02 o 3 1 1 388.67 392.92 9.07 o 4 1 1 3033.06 3081.85 66.26 o 5 1 1 60.86 71.11 4.10 o 6 1 1 2690.40 2873.36 63.06 o 7 1 1 9.44 19.90 2.63 o 8 1 1 20.04 20.67 3.36 o 9 1 1 18.42 19.25 3.23 o 10 1 1 423.44 379.99 12.48 o 11 1 1 206.64 194.73 10.30 o 12 1 1 13.10 7.35 6.53 o 13 1 1 23.75 39.71 8.70 o 14 1 1 1.29 11.05 10.71 o -14 2 1 94.20 115.94 15.42 o -13 2 1 195.13 193.75 18.76 o -12 2 1 10.40 14.49 6.80 o -11 2 1 5.55 6.61 5.01 o -10 2 1 1246.22 1085.40 54.27 o -9 2 1 865.17 793.04 33.28 o -8 2 1 104.85 107.81 12.47 o -7 2 1 1887.46 1761.21 45.22 o -6 2 1 700.94 733.26 20.68 o -5 2 1 46.91 49.84 3.61 o -4 2 1 677.88 713.16 19.45 o -3 2 1 250.22 274.03 8.65 o -2 2 1 4958.91 5349.61 114.41 o -1 2 1 535.35 600.71 18.22 o 0 2 1 7293.71 7797.54 207.29 o 1 2 1 2137.62 2313.49 63.07 o 2 2 1 1631.67 1772.12 48.92 o 3 2 1 1794.51 1761.32 39.50 o 4 2 1 1175.72 1293.07 29.77 o 5 2 1 11.80 11.16 2.06 o 6 2 1 1605.82 1583.54 40.96 o 7 2 1 1422.76 1354.75 36.11 o 8 2 1 1849.70 1789.70 46.81 o 9 2 1 243.05 253.94 13.32 o 10 2 1 2.37 0.40 4.27 o 11 2 1 69.63 92.32 12.17 o 12 2 1 7.93 15.71 6.89 o 13 2 1 33.06 39.23 9.37 o -13 3 1 152.46 130.52 26.91 o -12 3 1 53.87 61.28 11.30 o -11 3 1 1.24 3.81 5.01 o -10 3 1 21.19 22.72 21.35 o -9 3 1 7.77 11.37 6.53 o -8 3 1 1691.78 1726.06 96.58 o -7 3 1 356.48 350.91 15.06 o -6 3 1 48.46 48.56 5.50 o -5 3 1 8.06 13.25 2.60 o -4 3 1 3044.84 3058.12 75.68 o -3 3 1 2328.25 2381.87 59.63 o -2 3 1 164.06 160.85 6.23 o -1 3 1 22.40 25.18 2.70 o 0 3 1 714.04 713.66 22.09 o 1 3 1 1421.27 1443.21 41.28 o 2 3 1 937.87 938.30 33.61 o 3 3 1 25.66 27.88 2.89 o 4 3 1 1.38 3.80 1.65 o 5 3 1 1.26 2.57 2.44 o 6 3 1 536.87 526.74 19.91 o 7 3 1 63.99 65.12 6.88 o 8 3 1 449.28 397.16 22.95 o 9 3 1 0.33 6.09 5.35 o 10 3 1 15.36 10.98 6.06 o 11 3 1 13.00 12.95 18.30 o 12 3 1 29.79 38.33 9.79 o -11 4 1 1.16 -0.86 6.65 o -10 4 1 47.26 62.66 11.25 o -9 4 1 358.69 362.30 45.20 o -8 4 1 79.32 90.04 18.57 o -7 4 1 15.02 5.11 6.24 o -6 4 1 108.21 108.26 12.38 o -5 4 1 1844.27 1712.26 68.65 o -4 4 1 732.77 682.16 35.95 o -3 4 1 616.78 609.99 18.49 o -2 4 1 1005.06 918.43 24.79 o -1 4 1 1029.87 980.19 23.49 o 0 4 1 65.91 78.88 5.12 o 1 4 1 177.16 194.90 9.79 o 2 4 1 751.87 725.04 24.15 o 3 4 1 688.94 559.56 19.92 o 4 4 1 377.85 362.50 19.09 o 5 4 1 0.19 5.16 3.22 o 6 4 1 77.52 76.72 10.70 o 7 4 1 27.32 21.13 6.66 o 8 4 1 234.01 207.23 25.96 o 9 4 1 12.23 13.57 6.28 o 10 4 1 110.06 98.68 14.19 o 11 4 1 152.91 173.21 19.21 o -9 5 1 27.27 46.44 14.24 o -8 5 1 520.43 503.19 29.64 o -7 5 1 196.79 262.58 21.06 o -6 5 1 28.35 34.13 8.60 o -5 5 1 1.90 -2.45 5.29 o -4 5 1 100.38 108.22 12.51 o -3 5 1 19.95 20.00 6.10 o -2 5 1 2.54 -1.13 4.33 o -1 5 1 186.58 183.11 13.11 o 0 5 1 38.47 47.04 5.90 o 1 5 1 828.96 762.79 26.09 o 2 5 1 943.71 842.98 28.49 o 3 5 1 2.67 5.56 3.77 o 4 5 1 65.45 70.07 16.72 o 5 5 1 18.54 18.05 6.89 o 6 5 1 17.78 19.61 9.64 o 7 5 1 1.60 12.97 7.50 o 8 5 1 79.82 84.86 12.81 o 9 5 1 408.23 357.76 26.76 o -6 6 1 2.51 18.97 12.59 o -5 6 1 189.34 177.85 29.03 o -4 6 1 1.05 25.92 11.70 o -3 6 1 21.45 35.20 8.76 o -2 6 1 24.97 43.90 9.70 o -1 6 1 3.84 28.55 10.92 o 0 6 1 56.39 70.14 10.27 o 1 6 1 42.66 49.82 8.82 o 2 6 1 64.30 65.66 16.13 o 3 6 1 64.06 86.57 19.14 o 4 6 1 0.00 2.29 9.82 o 5 6 1 23.36 32.91 8.76 o 6 6 1 3.55 10.01 7.20 o -14 0 2 21.32 7.67 9.89 o -13 0 2 692.04 656.79 44.45 o -12 0 2 888.89 827.58 51.54 o -11 0 2 292.86 295.76 38.78 o -10 0 2 8.72 17.78 5.52 o -9 0 2 93.21 83.61 10.17 o -7 0 2 4059.37 4129.92 197.91 o -6 0 2 6033.92 5948.91 280.52 o -5 0 2 2747.44 2570.16 123.89 o -4 0 2 1142.68 1157.63 58.12 o -3 0 2 3208.09 3245.44 152.98 o -2 0 2 2720.51 2149.35 118.46 o -1 0 2 1010.41 1123.56 37.43 o 0 0 2 451.10 424.74 20.94 o 1 0 2 15087.14 16060.45 516.23 o 2 0 2 6996.12 7569.81 180.23 o 3 0 2 1288.73 1287.07 37.46 o 4 0 2 102.28 80.87 4.90 o 5 0 2 136.17 191.94 8.35 o 6 0 2 978.27 899.73 28.65 o 7 0 2 42.87 57.58 5.52 o 8 0 2 0.98 4.91 2.75 o 9 0 2 8.93 14.41 4.12 o 10 0 2 4065.29 3897.32 132.97 o 11 0 2 181.26 144.57 19.35 o 12 0 2 2.74 8.68 7.35 o 13 0 2 5.23 17.39 9.82 o 14 0 2 601.44 511.14 37.59 o -14 1 2 21.16 31.34 6.88 o -13 1 2 347.10 310.59 35.29 o -12 1 2 468.68 442.29 26.57 o -11 1 2 61.82 86.59 8.70 o -10 1 2 0.10 8.46 3.58 o -9 1 2 63.75 66.75 5.46 o -8 1 2 88.82 95.68 6.04 o -7 1 2 74.37 91.48 5.52 o -6 1 2 3.21 7.01 2.66 o -5 1 2 877.78 941.11 24.70 o -4 1 2 1692.61 1942.70 48.06 o -3 1 2 831.14 886.33 22.53 o -2 1 2 14930.28 15692.57 371.22 o -1 1 2 480.55 452.65 14.12 o 0 1 2 1256.10 1279.77 42.49 o 1 1 2 828.89 750.89 21.44 o 2 1 2 2300.85 2462.06 57.47 o 3 1 2 4002.29 4030.33 78.44 o 4 1 2 11828.16 12473.07 239.26 o 5 1 2 1747.52 1705.20 38.29 o 6 1 2 16.83 23.59 2.68 o 7 1 2 24.44 30.27 3.17 o 8 1 2 363.88 305.45 15.84 o 9 1 2 409.48 390.23 12.36 o 10 1 2 87.18 84.03 6.10 o 11 1 2 320.80 318.78 11.88 o 12 1 2 18.30 28.43 7.49 o 13 1 2 37.65 45.50 12.96 o 14 1 2 7.44 23.19 11.60 o -14 2 2 0.01 3.40 16.92 o -13 2 2 15.20 31.11 8.94 o -12 2 2 91.47 96.83 15.37 o -11 2 2 351.55 347.56 20.54 o -10 2 2 4.63 9.27 5.96 o -9 2 2 39.81 39.72 5.79 o -8 2 2 61.34 56.77 6.27 o -7 2 2 312.22 279.59 10.04 o -6 2 2 2285.23 2398.82 59.94 o -5 2 2 452.33 451.95 13.80 o -4 2 2 167.07 177.12 6.43 o -3 2 2 234.19 265.94 8.77 o -2 2 2 5442.32 5837.17 139.90 o -1 2 2 296.92 292.75 15.26 o 0 2 2 1730.46 1883.86 45.00 o 1 2 2 132.79 119.17 5.21 o 2 2 2 591.66 588.31 17.72 o 3 2 2 287.10 288.23 8.79 o 4 2 2 1146.87 1285.88 29.84 o 5 2 2 504.83 487.92 14.68 o 6 2 2 101.53 105.64 5.88 o 7 2 2 24.91 21.47 5.55 o 8 2 2 267.76 239.60 12.58 o 9 2 2 147.94 158.04 14.27 o 10 2 2 293.06 276.94 23.25 o 11 2 2 1.57 6.26 10.97 o 12 2 2 3.35 -0.20 5.05 o 13 2 2 6.56 3.63 6.84 o -13 3 2 20.94 51.12 10.96 o -12 3 2 113.21 106.30 14.43 o -11 3 2 63.44 82.47 12.06 o -10 3 2 37.56 47.46 14.41 o -9 3 2 0.36 5.44 6.11 o -8 3 2 1188.12 1059.89 35.98 o -7 3 2 857.12 849.79 29.57 o -6 3 2 134.93 122.26 8.42 o -5 3 2 197.34 201.80 8.15 o -4 3 2 1329.57 1361.56 35.60 o -3 3 2 416.25 373.61 11.89 o -2 3 2 568.24 522.29 15.30 o -1 3 2 461.13 430.08 12.66 o 0 3 2 1612.45 1671.34 41.05 o 1 3 2 2597.99 2771.54 93.87 o 2 3 2 273.23 269.55 15.70 o 3 3 2 0.39 4.01 1.59 o 4 3 2 159.28 196.15 9.82 o 5 3 2 370.32 389.06 14.73 o 6 3 2 16.66 20.85 4.43 o 7 3 2 40.53 56.97 10.82 o 8 3 2 0.65 6.30 5.04 o 9 3 2 241.45 269.05 49.60 o 10 3 2 70.12 62.30 10.78 o 11 3 2 14.65 18.58 7.09 o 12 3 2 19.09 27.50 13.78 o -11 4 2 146.81 146.85 17.28 o -10 4 2 54.03 51.06 10.97 o -9 4 2 33.49 28.26 7.64 o -8 4 2 0.76 8.02 6.12 o -7 4 2 259.17 276.83 20.06 o -6 4 2 4.32 10.02 5.17 o -5 4 2 372.04 374.32 21.04 o -4 4 2 7.63 16.51 4.54 o -3 4 2 49.92 59.47 4.89 o -2 4 2 0.28 0.97 2.02 o -1 4 2 37.21 45.82 3.74 o 0 4 2 78.43 77.13 5.03 o 1 4 2 589.14 540.45 23.45 o 2 4 2 10.58 8.15 4.91 o 3 4 2 62.17 75.48 11.32 o 4 4 2 129.23 140.60 8.49 o 5 4 2 0.00 4.24 2.90 o 6 4 2 104.54 99.67 12.12 o 7 4 2 29.14 29.05 9.36 o 8 4 2 143.89 118.14 14.05 o 9 4 2 133.37 129.64 15.31 o 10 4 2 10.93 19.47 13.70 o 11 4 2 63.78 77.40 13.54 o -9 5 2 0.11 20.13 10.64 o -8 5 2 65.02 74.30 11.91 o -7 5 2 1.80 14.60 6.99 o -6 5 2 32.72 43.35 9.22 o -5 5 2 483.58 465.83 26.10 o -4 5 2 34.20 28.73 7.53 o -3 5 2 63.67 63.03 9.44 o -2 5 2 504.86 454.37 24.78 o -1 5 2 45.06 50.58 5.93 o 0 5 2 203.32 206.61 18.32 o 1 5 2 5.25 3.82 6.79 o 2 5 2 6.57 8.65 4.04 o 3 5 2 98.85 100.45 10.58 o 4 5 2 82.15 73.09 8.33 o 5 5 2 116.03 101.19 23.86 o 6 5 2 58.44 73.89 16.80 o 7 5 2 148.27 167.26 17.48 o 8 5 2 7.10 31.27 8.57 o 9 5 2 242.33 251.70 22.67 o -6 6 2 48.23 70.37 20.16 o -5 6 2 3.64 22.14 12.55 o -4 6 2 192.28 210.93 21.20 o -3 6 2 47.46 55.83 17.34 o -2 6 2 154.70 171.03 25.80 o -1 6 2 68.43 81.13 11.96 o 0 6 2 5.85 21.46 10.23 o 1 6 2 77.60 69.28 14.33 o 3 6 2 165.43 185.08 27.97 o 4 6 2 72.80 64.64 12.64 o 5 6 2 243.24 217.29 29.80 o 6 6 2 30.50 36.67 16.17 o -14 1 3 29.88 42.81 10.55 o -13 1 3 0.12 15.04 7.79 o -12 1 3 16.64 19.71 7.24 o -11 1 3 799.13 781.18 29.59 o -10 1 3 90.98 110.14 9.45 o -9 1 3 309.24 300.88 14.04 o -8 1 3 197.54 185.77 8.29 o -7 1 3 335.74 333.25 11.13 o -6 1 3 1314.93 1343.71 41.88 o -5 1 3 42.50 30.54 2.55 o -4 1 3 515.63 462.02 25.05 o -3 1 3 6590.49 7234.36 203.41 o -2 1 3 3804.48 3870.82 109.72 o -1 1 3 5189.42 5178.44 109.17 o 0 1 3 291.97 327.91 8.06 o 1 1 3 2174.05 2334.91 63.03 o 2 1 3 482.37 502.39 15.21 o 3 1 3 1328.19 1263.93 28.41 o 4 1 3 202.57 161.13 5.04 o 5 1 3 2385.11 2631.29 52.82 o 6 1 3 571.81 571.20 15.13 o 7 1 3 399.16 363.17 11.01 o 8 1 3 1233.14 1233.75 30.07 o 9 1 3 1.81 3.09 2.44 o 10 1 3 120.60 114.05 7.04 o 11 1 3 243.50 259.83 13.38 o 12 1 3 35.56 44.51 6.19 o 13 1 3 16.63 27.08 11.22 o -14 2 3 2.15 25.64 8.53 o -13 2 3 122.74 163.65 17.54 o -12 2 3 14.46 21.60 5.57 o -11 2 3 7.69 11.77 5.58 o -10 2 3 360.15 325.69 15.99 o -9 2 3 656.37 589.03 22.58 o -8 2 3 739.67 716.34 25.72 o -7 2 3 719.46 654.49 23.42 o -6 2 3 229.79 208.62 7.95 o -5 2 3 37.87 38.39 3.87 o -4 2 3 8.31 10.06 1.71 o -3 2 3 957.78 889.66 23.17 o -2 2 3 1583.22 1688.54 49.76 o -1 2 3 2971.07 3214.16 78.06 o 0 2 3 1980.15 1918.57 52.94 o 1 2 3 10057.39 10374.50 275.22 o 2 2 3 3304.91 3581.16 118.93 o 3 2 3 325.47 368.11 16.13 o 4 2 3 908.46 954.81 22.91 o 5 2 3 74.37 74.79 4.17 o 6 2 3 170.29 171.02 7.43 o 7 2 3 99.34 107.98 8.41 o 8 2 3 325.69 301.94 14.43 o 9 2 3 353.29 344.14 15.92 o 10 2 3 279.13 287.66 15.79 o 11 2 3 421.90 374.38 22.82 o 12 2 3 31.59 27.45 19.95 o 13 2 3 37.50 55.82 28.26 o -13 3 3 3.48 10.56 7.69 o -12 3 3 127.36 129.51 16.09 o -11 3 3 121.66 112.27 13.95 o -10 3 3 417.30 414.34 24.39 o -9 3 3 0.35 6.06 3.50 o -8 3 3 348.17 307.61 14.75 o -7 3 3 54.64 76.25 7.14 o -6 3 3 570.72 567.86 21.18 o -5 3 3 1154.93 1124.85 36.18 o -4 3 3 321.06 326.78 10.87 o -3 3 3 405.93 388.02 12.19 o -2 3 3 15.85 22.59 2.75 o -1 3 3 1388.32 1352.56 35.23 o 0 3 3 79.31 73.88 5.01 o 1 3 3 99.28 86.19 5.22 o 2 3 3 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