#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/81/2208160.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_2208160_Fobs loop_ _publ_author_name 'Lin, Dong-Dong' 'Liu, Jia-Geng' 'Xu, Duan-Jun' _publ_section_title ; Imidazolium 2,4-dihydroxybenzoate ; _journal_coeditor_code SG6052 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o451 _journal_page_last o452 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 116.986 _cell_angle_gamma 90.000 _cell_length_a 10.1725 _cell_length_b 9.8240 _cell_length_c 11.4328 _exptl_crystal_F_000 464.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file sg6052Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Ldd-5 in p 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 176.61 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 710.27 524.45 75.34 o 4 0 0 5.48 3.53 2.02 o 6 0 0 1.90 1.60 0.53 o 8 0 0 10.24 9.31 0.80 o 10 0 0 257.30 245.56 13.33 o 1 1 0 16.72 27.98 0.95 o 2 1 0 342.92 325.14 6.68 o 3 1 0 1038.42 986.15 15.47 o 4 1 0 51.10 52.74 1.70 o 5 1 0 266.53 292.30 3.92 o 6 1 0 110.85 107.73 1.42 o 7 1 0 1.66 1.74 0.45 o 8 1 0 0.53 0.07 0.63 o 9 1 0 373.68 353.93 6.01 o 10 1 0 39.52 37.07 1.52 o 11 1 0 3.04 1.67 1.10 o 0 2 0 1833.22 1808.55 44.98 o 1 2 0 206.40 177.49 1.58 o 2 2 0 6592.67 6437.73 116.78 o 3 2 0 377.36 343.95 6.04 o 4 2 0 6.20 3.26 0.43 o 5 2 0 95.60 99.77 1.59 o 6 2 0 57.23 60.41 1.92 o 7 2 0 910.75 883.48 14.33 o 8 2 0 82.08 81.37 2.71 o 9 2 0 1.25 0.79 0.81 o 10 2 0 0.00 -0.44 0.60 o 11 2 0 38.27 41.90 3.95 o 1 3 0 69.44 69.06 0.86 o 2 3 0 1139.33 1145.96 13.46 o 3 3 0 473.71 506.25 7.53 o 4 3 0 5.75 5.55 0.47 o 5 3 0 49.47 49.57 1.55 o 6 3 0 121.74 119.75 2.08 o 7 3 0 1161.68 1104.68 16.43 o 8 3 0 56.14 59.63 1.58 o 9 3 0 0.75 0.91 0.74 o 10 3 0 1.90 2.62 0.82 o 11 3 0 8.75 12.95 1.71 o 0 4 0 418.58 463.76 6.55 o 1 4 0 9.78 11.49 0.49 o 2 4 0 598.02 645.95 7.15 o 3 4 0 289.06 294.31 3.13 o 4 4 0 49.22 48.04 0.77 o 5 4 0 562.73 525.50 7.57 o 6 4 0 70.75 61.22 2.04 o 7 4 0 77.79 71.06 1.75 o 8 4 0 17.89 17.81 1.22 o 9 4 0 1.27 0.47 1.63 o 10 4 0 37.43 40.87 2.25 o 11 4 0 0.77 1.11 1.06 o 1 5 0 1264.81 1315.86 16.84 o 2 5 0 30.94 32.01 0.65 o 3 5 0 316.68 311.16 3.46 o 4 5 0 27.59 27.76 0.77 o 5 5 0 15.84 19.20 1.39 o 6 5 0 91.55 88.89 1.93 o 7 5 0 39.30 39.16 1.48 o 8 5 0 2.72 2.70 1.09 o 9 5 0 80.56 83.76 2.80 o 10 5 0 7.69 10.48 2.40 o 0 6 0 4.64 5.13 0.64 o 1 6 0 240.22 253.28 3.00 o 2 6 0 41.88 36.97 0.90 o 3 6 0 194.55 195.63 2.85 o 4 6 0 14.32 11.20 0.63 o 5 6 0 66.68 60.62 0.96 o 6 6 0 3.75 2.56 1.04 o 7 6 0 31.25 31.60 1.27 o 8 6 0 49.73 46.63 1.91 o 9 6 0 3.27 5.84 1.24 o 10 6 0 6.63 10.78 1.52 o 1 7 0 32.82 34.90 0.87 o 2 7 0 0.14 0.27 0.48 o 3 7 0 0.68 0.42 0.44 o 4 7 0 6.30 7.52 0.54 o 5 7 0 134.08 131.00 2.43 o 6 7 0 0.40 0.20 0.66 o 7 7 0 42.32 40.68 1.51 o 8 7 0 42.64 46.04 2.27 o 9 7 0 20.16 19.86 2.33 o 0 8 0 374.22 384.64 10.16 o 1 8 0 18.46 17.20 0.89 o 2 8 0 34.93 34.70 1.03 o 3 8 0 39.52 39.33 1.22 o 4 8 0 4.23 5.39 0.74 o 5 8 0 31.53 31.29 1.02 o 6 8 0 19.56 17.30 0.88 o 7 8 0 26.18 29.36 2.21 o 8 8 0 41.32 53.35 2.09 o 9 8 0 1.82 1.09 1.25 o 1 9 0 67.31 64.96 1.56 o 2 9 0 5.93 6.21 0.64 o 3 9 0 2.22 1.86 0.65 o 4 9 0 19.36 17.94 1.00 o 5 9 0 68.62 64.76 1.38 o 6 9 0 14.80 16.25 1.91 o 7 9 0 7.24 12.88 1.76 o 8 9 0 32.40 36.57 1.92 o 0 10 0 45.60 39.86 1.85 o 1 10 0 0.43 0.36 0.65 o 2 10 0 143.15 139.03 2.32 o 3 10 0 9.16 9.77 0.97 o 4 10 0 1.54 1.34 0.82 o 5 10 0 11.45 11.53 1.48 o 6 10 0 0.95 2.03 1.17 o 7 10 0 9.30 15.86 2.15 o 1 11 0 0.74 0.59 0.65 o 2 11 0 31.42 33.14 1.45 o 3 11 0 16.32 18.64 1.14 o 4 11 0 0.28 -0.42 0.75 o 5 11 0 5.16 2.81 0.76 o 0 12 0 4.46 4.90 1.56 o 1 12 0 0.31 0.24 0.86 o 2 12 0 14.64 17.11 1.29 o 3 12 0 11.07 10.15 1.09 o -11 0 1 1.64 2.64 1.58 o -9 0 1 1436.11 1437.94 34.98 o -7 0 1 6.20 8.00 0.82 o -5 0 1 694.40 626.89 16.89 o -3 0 1 1293.69 1155.67 23.42 o 1 0 1 10.08 12.37 0.40 o 3 0 1 919.73 1042.18 25.16 o 5 0 1 229.51 201.46 3.67 o 7 0 1 65.74 63.90 4.69 o 9 0 1 138.41 135.42 4.87 o 11 0 1 15.86 21.01 3.07 o -12 1 1 0.79 -0.15 1.18 o -11 1 1 83.56 84.38 3.86 o -10 1 1 0.05 0.23 0.69 o -9 1 1 312.09 296.54 4.94 o -8 1 1 0.71 0.48 0.29 o -7 1 1 5.92 7.75 0.37 o -6 1 1 318.02 326.35 3.97 o -5 1 1 34.93 34.41 1.05 o -4 1 1 164.04 156.64 2.99 o -3 1 1 11.40 14.62 0.69 o -2 1 1 299.82 295.27 10.74 o -1 1 1 112.61 80.66 1.51 o 1 1 1 7619.64 6823.44 204.87 o 2 1 1 1035.19 944.00 10.05 o 3 1 1 597.73 566.09 7.73 o 4 1 1 1784.74 1806.97 34.50 o 5 1 1 518.83 502.34 6.86 o 6 1 1 86.22 86.12 1.63 o 7 1 1 0.92 1.07 0.43 o 8 1 1 1.48 1.06 0.47 o 9 1 1 85.17 87.68 2.40 o 10 1 1 4.60 5.79 1.37 o 11 1 1 0.98 1.44 1.20 o -12 2 1 74.00 82.16 4.77 o -11 2 1 37.59 36.68 3.92 o -10 2 1 17.99 20.24 1.62 o -9 2 1 86.52 87.34 2.53 o -8 2 1 131.17 131.39 2.61 o -7 2 1 158.86 155.77 2.85 o -6 2 1 5.31 8.05 0.60 o -5 2 1 19.89 18.68 0.46 o -4 2 1 612.75 648.85 8.41 o -3 2 1 717.61 712.96 9.13 o -2 2 1 31190.01 33671.03 1743.56 o -1 2 1 1587.88 1584.42 19.09 o 0 2 1 174.18 140.83 2.04 o 1 2 1 230.07 238.60 2.62 o 2 2 1 295.79 296.79 2.85 o 3 2 1 570.40 506.01 14.55 o 4 2 1 260.27 256.56 4.64 o 5 2 1 202.26 199.20 3.01 o 6 2 1 499.30 490.53 7.88 o 7 2 1 120.24 111.95 3.10 o 8 2 1 204.42 201.83 3.70 o 9 2 1 9.80 11.97 1.05 o 10 2 1 0.16 0.13 0.61 o 11 2 1 8.99 10.10 1.51 o -11 3 1 32.70 33.70 2.31 o -10 3 1 11.09 13.69 1.03 o -9 3 1 3.44 3.51 0.81 o -8 3 1 0.85 0.46 0.57 o -7 3 1 8.06 5.27 0.68 o -6 3 1 66.46 71.34 1.46 o -5 3 1 111.57 125.40 2.85 o -4 3 1 5.46 6.68 0.94 o -3 3 1 5066.00 5255.63 93.51 o -2 3 1 737.91 822.53 9.01 o -1 3 1 1261.28 1239.81 16.22 o 0 3 1 121.61 103.03 1.06 o 1 3 1 122.96 139.97 1.43 o 2 3 1 589.64 606.85 7.00 o 3 3 1 29.45 32.63 0.50 o 4 3 1 61.10 58.34 1.57 o 5 3 1 0.74 1.51 0.54 o 6 3 1 65.16 65.60 1.78 o 7 3 1 713.98 655.46 11.78 o 8 3 1 19.08 18.98 0.97 o 9 3 1 15.70 16.24 0.99 o 10 3 1 38.10 42.69 1.56 o 11 3 1 8.92 6.64 3.22 o -11 4 1 5.44 7.57 1.68 o -10 4 1 2.30 2.20 0.92 o -9 4 1 2.26 2.01 0.72 o -8 4 1 46.19 45.41 1.27 o -7 4 1 178.81 165.69 2.94 o -6 4 1 272.30 254.53 3.88 o -5 4 1 112.79 110.44 2.79 o -4 4 1 1036.55 1108.36 17.17 o -3 4 1 83.80 97.31 1.71 o -2 4 1 12.57 14.45 0.58 o -1 4 1 421.68 456.04 4.61 o 0 4 1 189.94 207.53 1.98 o 1 4 1 1466.75 1464.62 20.34 o 2 4 1 185.52 212.54 2.12 o 3 4 1 3.40 1.74 0.33 o 4 4 1 12.38 12.30 0.62 o 5 4 1 430.66 383.12 5.53 o 6 4 1 546.85 527.30 8.57 o 7 4 1 147.64 143.00 3.53 o 8 4 1 69.36 62.62 2.83 o 9 4 1 15.67 14.84 1.24 o 10 4 1 6.15 10.03 1.76 o -11 5 1 0.40 0.96 1.13 o -10 5 1 50.58 55.42 2.56 o -9 5 1 62.02 60.96 1.75 o -8 5 1 45.03 45.46 1.74 o -7 5 1 22.52 21.34 1.19 o -6 5 1 9.10 12.07 1.17 o -5 5 1 208.23 213.46 3.34 o -4 5 1 5.33 8.63 0.60 o -3 5 1 1608.25 1756.59 26.79 o -2 5 1 188.68 183.23 2.17 o -1 5 1 979.38 1024.29 13.63 o 0 5 1 736.68 729.39 9.24 o 1 5 1 80.74 88.10 1.16 o 2 5 1 30.98 33.37 0.70 o 3 5 1 16.59 14.55 0.56 o 4 5 1 20.63 23.52 0.64 o 5 5 1 844.37 792.15 12.58 o 6 5 1 113.54 116.67 2.50 o 7 5 1 20.24 17.93 1.09 o 8 5 1 34.83 34.42 1.54 o 9 5 1 2.09 3.46 1.02 o 10 5 1 0.14 0.39 1.11 o -10 6 1 87.45 96.67 4.23 o -9 6 1 10.18 11.89 1.16 o -8 6 1 1.97 2.32 0.86 o -7 6 1 95.01 89.55 2.15 o -6 6 1 79.91 77.11 1.76 o -5 6 1 79.71 75.20 1.27 o -4 6 1 5.79 7.37 0.59 o -3 6 1 40.15 40.82 0.84 o -2 6 1 84.68 97.70 2.37 o -1 6 1 98.33 99.86 1.47 o 0 6 1 170.09 169.31 1.97 o 1 6 1 322.45 307.58 3.60 o 2 6 1 14.74 19.89 0.72 o 3 6 1 429.82 414.53 5.02 o 4 6 1 377.91 358.12 4.72 o 5 6 1 205.13 199.32 3.49 o 6 6 1 8.39 8.45 0.87 o 7 6 1 5.32 4.67 1.03 o 8 6 1 12.03 12.40 1.33 o 9 6 1 0.06 -1.15 1.17 o -10 7 1 18.89 25.49 1.75 o -9 7 1 6.69 5.17 1.34 o -8 7 1 9.18 12.42 1.39 o -7 7 1 8.75 7.18 1.20 o -6 7 1 27.00 26.49 1.31 o -5 7 1 22.91 23.87 0.73 o -4 7 1 0.83 0.33 0.42 o -3 7 1 59.88 57.01 1.18 o -2 7 1 23.43 26.36 0.76 o -1 7 1 751.13 753.25 12.57 o 0 7 1 24.98 21.12 0.75 o 1 7 1 330.82 340.82 4.12 o 2 7 1 26.02 26.49 0.81 o 3 7 1 31.55 34.75 0.87 o 4 7 1 72.52 75.27 1.54 o 5 7 1 0.28 0.50 0.45 o 6 7 1 3.41 3.45 0.95 o 7 7 1 69.62 73.30 2.48 o 8 7 1 10.49 14.13 1.50 o 9 7 1 19.10 16.14 1.81 o -9 8 1 1.38 2.66 1.20 o -8 8 1 3.88 7.00 1.10 o -7 8 1 2.31 3.76 1.13 o -6 8 1 1.23 1.26 0.51 o -5 8 1 62.72 59.34 1.38 o -4 8 1 223.71 221.04 3.19 o -3 8 1 2.77 3.21 0.61 o -2 8 1 48.34 44.45 1.01 o -1 8 1 79.48 75.38 1.72 o 0 8 1 86.81 86.43 1.74 o 1 8 1 60.87 62.99 1.46 o 2 8 1 18.39 17.03 0.94 o 3 8 1 33.52 31.69 0.98 o 4 8 1 2.57 3.37 0.54 o 5 8 1 112.94 105.95 1.76 o 6 8 1 45.65 40.69 1.68 o 7 8 1 10.50 11.10 1.20 o 8 8 1 23.41 29.32 2.45 o -8 9 1 16.94 20.09 1.64 o -7 9 1 12.22 11.22 1.96 o -6 9 1 0.33 0.72 0.76 o -5 9 1 2.80 4.65 0.95 o -4 9 1 50.87 49.17 1.83 o -3 9 1 19.52 18.84 0.91 o -2 9 1 11.79 12.63 0.82 o -1 9 1 46.88 49.00 1.61 o 0 9 1 0.17 0.16 0.47 o 1 9 1 39.45 38.65 1.23 o 2 9 1 33.62 35.97 0.99 o 3 9 1 65.50 65.43 1.38 o 4 9 1 0.11 0.38 0.61 o 5 9 1 38.67 34.36 1.01 o 6 9 1 0.08 0.21 1.02 o 7 9 1 1.58 2.13 1.08 o -7 10 1 0.17 0.37 1.02 o -6 10 1 3.50 2.86 0.85 o -5 10 1 7.10 4.50 0.88 o -4 10 1 15.83 14.05 0.94 o -3 10 1 5.37 6.92 0.87 o -2 10 1 51.73 49.02 1.40 o -1 10 1 3.11 3.30 0.68 o 0 10 1 32.15 35.21 1.71 o 1 10 1 34.47 35.97 1.22 o 2 10 1 4.42 6.58 0.70 o 3 10 1 18.22 21.22 1.35 o 4 10 1 10.53 11.54 1.14 o 5 10 1 1.51 1.66 0.84 o 6 10 1 24.54 30.84 1.89 o -6 11 1 0.01 -0.49 0.98 o -5 11 1 1.68 1.64 0.84 o -4 11 1 5.13 4.18 0.98 o -3 11 1 16.19 16.09 1.12 o -2 11 1 4.41 4.69 0.96 o -1 11 1 2.27 2.23 0.80 o 0 11 1 9.70 10.14 0.89 o 1 11 1 9.78 10.44 0.86 o 2 11 1 0.19 0.63 0.95 o 3 11 1 48.41 48.66 1.64 o 4 11 1 5.22 7.63 1.69 o 5 11 1 9.09 11.87 1.32 o -4 12 1 17.08 13.87 1.23 o -3 12 1 3.80 2.72 0.95 o -2 12 1 2.69 3.47 0.90 o -1 12 1 0.84 2.01 0.88 o 0 12 1 8.93 11.09 1.98 o 1 12 1 2.88 2.28 1.04 o 2 12 1 0.60 1.46 0.94 o 3 12 1 0.82 1.32 0.93 o -12 0 2 9.29 7.22 1.93 o -10 0 2 139.05 140.79 5.30 o -8 0 2 6.39 0.64 1.17 o -6 0 2 1660.41 1698.14 57.47 o -4 0 2 1053.86 1055.05 21.20 o -2 0 2 211.73 216.84 8.87 o 0 0 2 6804.56 6249.75 182.71 o 2 0 2 3277.17 3104.91 79.86 o 4 0 2 1986.32 2131.27 36.59 o 6 0 2 336.92 345.89 8.94 o 8 0 2 3.32 4.48 1.24 o 10 0 2 19.17 14.24 1.91 o -12 1 2 4.72 3.19 1.67 o -11 1 2 117.09 119.97 4.73 o -10 1 2 0.14 0.22 0.74 o -9 1 2 118.44 113.61 2.63 o -8 1 2 23.40 26.18 2.15 o -7 1 2 111.05 114.53 2.64 o -6 1 2 0.55 0.42 0.60 o -5 1 2 2000.72 2067.26 41.37 o -4 1 2 4.92 10.25 0.63 o -3 1 2 1085.15 1101.63 18.09 o -2 1 2 247.45 189.26 2.80 o -1 1 2 3549.20 3432.87 88.27 o 0 1 2 4.77 8.32 0.34 o 1 1 2 33.33 35.04 0.74 o 2 1 2 673.80 649.42 6.58 o 3 1 2 1382.37 1531.78 20.91 o 4 1 2 2.94 2.03 0.34 o 5 1 2 89.75 107.43 2.03 o 6 1 2 23.42 22.78 0.90 o 7 1 2 3.64 2.57 0.75 o 8 1 2 1.76 1.91 0.63 o 9 1 2 53.32 55.91 2.44 o 10 1 2 8.49 8.48 1.31 o -12 2 2 0.07 1.30 1.77 o -11 2 2 152.81 142.59 4.02 o -10 2 2 0.26 0.38 0.97 o -9 2 2 51.08 50.19 1.36 o -8 2 2 208.17 205.53 5.38 o -7 2 2 268.42 261.49 5.34 o -6 2 2 0.15 1.35 0.35 o -5 2 2 660.30 686.45 12.38 o -4 2 2 1568.68 1686.33 27.09 o -3 2 2 1136.32 1210.46 17.46 o -2 2 2 13012.94 13037.18 360.01 o -1 2 2 1718.39 1775.99 22.33 o 0 2 2 59.87 57.95 0.76 o 1 2 2 867.72 866.08 10.59 o 2 2 2 92.82 70.82 0.79 o 3 2 2 0.15 0.23 0.20 o 4 2 2 259.56 250.52 4.66 o 5 2 2 17.38 16.30 1.03 o 6 2 2 10.98 10.51 0.70 o 7 2 2 133.00 125.03 3.75 o 8 2 2 113.09 104.50 2.20 o 9 2 2 49.96 49.82 1.58 o 10 2 2 1.38 0.13 0.97 o -12 3 2 63.81 67.32 3.41 o -11 3 2 6.41 8.48 1.41 o -10 3 2 1.97 2.13 0.90 o -9 3 2 11.25 11.90 0.85 o -8 3 2 55.56 56.08 1.29 o -7 3 2 37.65 36.80 1.23 o -6 3 2 20.42 18.18 0.61 o -5 3 2 967.24 1012.53 14.80 o -4 3 2 151.69 135.32 2.97 o -3 3 2 1476.21 1634.61 22.95 o -2 3 2 2241.23 2395.67 34.17 o -1 3 2 944.61 869.29 9.47 o 0 3 2 1963.58 1940.89 25.61 o 1 3 2 0.01 0.73 0.21 o 2 3 2 112.76 101.90 1.10 o 3 3 2 44.35 35.62 0.61 o 4 3 2 92.28 86.04 0.97 o 5 3 2 108.76 109.85 2.61 o 6 3 2 42.12 39.69 2.31 o 7 3 2 114.34 111.01 2.53 o 8 3 2 0.94 1.92 0.91 o 9 3 2 0.20 0.20 0.78 o 10 3 2 0.96 2.65 0.93 o -11 4 2 8.94 13.48 2.35 o -10 4 2 0.47 0.18 0.74 o -9 4 2 150.00 149.21 4.92 o -8 4 2 89.34 90.46 3.40 o -7 4 2 0.54 0.55 0.53 o -6 4 2 1.68 1.44 0.42 o -5 4 2 243.84 240.38 5.64 o -4 4 2 2917.58 2882.09 55.14 o -3 4 2 1069.60 1117.01 13.72 o -2 4 2 266.76 282.16 2.85 o -1 4 2 787.01 774.21 8.55 o 0 4 2 16.36 16.87 0.52 o 1 4 2 489.42 456.86 5.47 o 2 4 2 22.34 19.74 0.51 o 3 4 2 72.78 69.42 1.08 o 4 4 2 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