#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016421.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_2016421_Fobs loop_ _publ_author_name 'Meng, Xiang-Gao' 'Xiao, Yi-Long' 'Wang, Zi-Liang' 'Liu, Chang-Lin' _publ_section_title ; Three-dimensional networks in 5-methylimidazolium 3-carboxy-4-hydroxybenzenesulfonate and bis(5-methylimidazolium) 3-carboxylato-4-hydroxybenzenesulfonate ; _journal_coeditor_code AV3124 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o53 _journal_page_last o57 _journal_volume 64 _journal_year 2008 _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 115.471 _cell_angle_gamma 90.000 _cell_length_a 13.2702 _cell_length_b 14.9930 _cell_length_c 14.0947 _exptl_crystal_F_000 1248.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file av3124Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070820bm in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 629.60 _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 15.57 3.72 8.99 o 2 0 0 53911.12 59799.33 1741.91 o 3 0 0 0.07 0.00 6.35 o 4 0 0 15246.27 14764.95 456.65 o 5 0 0 81.79 77.61 19.96 o 6 0 0 13898.53 15450.34 493.40 o 7 0 0 42.49 30.03 22.20 o 8 0 0 1772.35 1968.93 107.32 o 9 0 0 16.32 41.43 24.94 o 10 0 0 2.86 12.33 27.18 o 11 0 0 22.97 64.13 47.05 o 12 0 0 832.95 779.85 128.26 o 13 0 0 34.14 0.00 55.21 o 14 0 0 942.36 911.56 113.83 o 1 1 0 1503.21 1475.27 31.46 o 2 1 0 316.56 348.36 8.94 o 3 1 0 1906.63 1787.35 39.07 o 4 1 0 1058.91 989.21 27.05 o 5 1 0 21.67 17.07 6.77 o 6 1 0 7542.11 7115.03 135.79 o 7 1 0 2987.33 2764.08 77.37 o 8 1 0 1962.80 1857.34 72.62 o 9 1 0 271.95 259.15 32.99 o 10 1 0 1608.46 1406.27 88.74 o 11 1 0 118.72 99.17 33.08 o 12 1 0 279.02 341.59 51.14 o 13 1 0 4.17 71.46 34.01 o 14 1 0 85.69 96.97 46.42 o 0 2 0 1.05 0.00 6.19 o 1 2 0 930.81 811.02 16.64 o 2 2 0 31.38 34.49 5.66 o 3 2 0 8437.12 9202.10 147.73 o 4 2 0 5.59 6.53 4.37 o 5 2 0 362.58 465.00 21.92 o 6 2 0 15.14 16.55 8.40 o 7 2 0 61.36 73.56 11.52 o 8 2 0 0.48 0.00 13.68 o 9 2 0 18.78 43.25 21.47 o 10 2 0 5.17 0.00 18.17 o 11 2 0 613.62 637.53 56.37 o 12 2 0 2.11 0.00 24.57 o 13 2 0 257.74 271.99 55.12 o 14 2 0 5.81 21.89 44.72 o 1 3 0 281.46 273.67 11.24 o 2 3 0 2518.59 2432.63 52.56 o 3 3 0 337.05 338.06 13.93 o 4 3 0 342.66 305.77 18.21 o 5 3 0 402.06 401.30 22.95 o 6 3 0 328.95 309.57 22.91 o 7 3 0 65.84 60.11 11.75 o 8 3 0 1433.88 1485.43 69.47 o 9 3 0 20.88 1.28 15.55 o 10 3 0 18.89 48.10 21.49 o 11 3 0 71.66 70.76 26.89 o 12 3 0 277.20 288.40 51.39 o 13 3 0 0.54 0.00 43.21 o 14 3 0 61.95 60.37 46.64 o 0 4 0 5710.69 6554.46 145.99 o 1 4 0 0.53 0.35 6.09 o 2 4 0 2400.44 2348.12 43.88 o 3 4 0 0.06 0.00 4.29 o 4 4 0 19.95 4.04 5.14 o 5 4 0 13.38 25.17 6.67 o 6 4 0 23.36 40.44 7.59 o 7 4 0 3.74 2.88 9.59 o 8 4 0 49.11 45.72 13.81 o 9 4 0 33.02 52.42 18.73 o 10 4 0 476.98 481.15 46.74 o 11 4 0 5.15 14.54 26.80 o 12 4 0 6.59 11.48 29.96 o 13 4 0 7.11 0.00 33.06 o 14 4 0 0.81 55.71 45.28 o 1 5 0 468.19 526.87 18.08 o 2 5 0 1825.26 1608.40 34.56 o 3 5 0 69.82 55.18 7.86 o 4 5 0 2630.89 2515.49 49.93 o 5 5 0 2758.96 2634.68 53.18 o 6 5 0 1016.16 950.14 28.86 o 7 5 0 445.19 449.37 29.53 o 8 5 0 80.74 49.28 14.30 o 9 5 0 49.39 104.46 23.96 o 10 5 0 794.75 782.75 71.58 o 11 5 0 881.75 855.38 80.54 o 12 5 0 64.42 113.43 38.05 o 13 5 0 124.59 122.01 41.91 o 14 5 0 73.57 222.57 49.90 o 0 6 0 14.91 0.00 17.03 o 1 6 0 1896.39 1957.09 41.06 o 2 6 0 23.98 29.50 6.86 o 3 6 0 453.55 436.30 20.79 o 4 6 0 74.99 66.54 11.89 o 5 6 0 67.38 100.18 11.40 o 6 6 0 10.03 25.66 8.91 o 7 6 0 43.36 41.70 13.86 o 8 6 0 1.33 0.00 13.00 o 9 6 0 18.43 37.33 23.47 o 10 6 0 6.31 0.00 21.94 o 11 6 0 0.28 0.00 30.05 o 12 6 0 0.24 11.93 31.20 o 13 6 0 43.01 24.55 36.25 o 1 7 0 0.06 9.82 6.40 o 2 7 0 352.96 332.61 18.91 o 3 7 0 1869.19 1956.10 44.04 o 4 7 0 2331.44 2111.77 47.39 o 5 7 0 1450.36 1605.44 51.97 o 6 7 0 3.00 6.36 9.25 o 7 7 0 286.12 278.42 27.75 o 8 7 0 441.59 443.46 47.27 o 9 7 0 1288.53 1395.57 90.46 o 10 7 0 303.63 256.36 51.28 o 11 7 0 1132.75 1271.55 96.69 o 12 7 0 234.31 315.82 76.59 o 13 7 0 241.07 125.05 53.12 o 0 8 0 6347.62 6930.29 167.08 o 1 8 0 3.65 11.83 7.08 o 2 8 0 4381.60 4313.06 80.36 o 3 8 0 4.52 14.37 8.32 o 4 8 0 1402.44 1524.51 39.41 o 5 8 0 3.24 23.50 13.56 o 6 8 0 104.09 104.77 15.52 o 7 8 0 7.45 0.00 13.64 o 8 8 0 526.84 605.06 43.68 o 9 8 0 116.01 140.58 35.38 o 10 8 0 589.82 494.39 147.80 o 11 8 0 1.59 14.85 54.26 o 12 8 0 37.76 31.17 41.32 o 13 8 0 27.96 79.53 51.14 o 1 9 0 872.88 869.43 30.47 o 2 9 0 29.53 54.26 10.37 o 3 9 0 838.41 786.48 37.73 o 4 9 0 272.15 250.00 26.09 o 5 9 0 23.88 31.65 12.83 o 6 9 0 295.70 275.59 33.46 o 7 9 0 133.25 89.41 24.19 o 8 9 0 24.04 41.46 23.59 o 9 9 0 231.71 212.52 58.23 o 10 9 0 416.95 466.64 80.22 o 11 9 0 134.75 197.07 62.83 o 12 9 0 478.23 371.64 75.08 o 0 10 0 34.94 42.82 15.27 o 1 10 0 3205.69 3096.75 65.89 o 2 10 0 33.57 29.50 12.57 o 3 10 0 23.47 20.31 12.64 o 4 10 0 8.21 8.50 14.19 o 5 10 0 151.17 203.34 23.38 o 6 10 0 0.04 9.26 15.81 o 7 10 0 3.92 21.17 21.74 o 8 10 0 1.93 0.00 22.70 o 9 10 0 241.01 249.33 38.18 o 10 10 0 2.41 41.69 59.19 o 11 10 0 31.13 0.00 50.11 o 12 10 0 0.13 50.94 70.39 o 1 11 0 1550.22 1546.85 57.23 o 2 11 0 1414.74 1381.22 53.53 o 3 11 0 26.65 48.65 14.98 o 4 11 0 484.65 539.11 37.27 o 5 11 0 244.68 303.06 30.09 o 6 11 0 882.61 880.75 63.25 o 7 11 0 681.98 607.44 55.30 o 8 11 0 829.46 682.68 75.52 o 9 11 0 852.67 683.45 62.47 o 10 11 0 0.19 0.00 41.64 o 11 11 0 91.98 13.67 52.55 o 0 12 0 27571.87 27678.04 699.28 o 1 12 0 56.03 47.27 17.71 o 2 12 0 11432.43 11420.18 251.13 o 3 12 0 49.29 47.32 19.46 o 4 12 0 1697.56 1719.21 81.68 o 5 12 0 7.95 17.79 16.34 o 6 12 0 148.96 209.43 39.65 o 7 12 0 1.03 0.00 26.49 o 8 12 0 230.75 103.98 65.01 o 9 12 0 0.94 11.39 29.67 o 10 12 0 195.69 248.58 68.56 o 11 12 0 0.98 60.47 55.66 o 1 13 0 692.45 695.11 49.32 o 2 13 0 749.68 707.94 65.63 o 3 13 0 42.58 64.80 21.95 o 4 13 0 508.88 491.21 53.78 o 5 13 0 28.15 37.58 23.82 o 6 13 0 1415.62 1524.00 107.72 o 7 13 0 26.64 19.38 33.88 o 8 13 0 396.48 443.44 103.71 o 9 13 0 16.68 2.38 45.46 o 10 13 0 321.41 282.08 75.12 o 0 14 0 19.91 0.00 26.71 o 1 14 0 5.40 31.18 21.47 o 2 14 0 26.05 18.91 20.52 o 3 14 0 49.56 34.42 21.46 o 4 14 0 20.55 0.00 23.97 o 5 14 0 380.38 353.19 41.15 o 6 14 0 74.16 71.77 39.80 o 7 14 0 18.79 0.00 36.30 o 8 14 0 0.73 0.00 36.98 o 9 14 0 45.92 0.00 90.07 o 1 15 0 35.90 68.98 26.24 o 2 15 0 417.22 383.64 48.10 o 3 15 0 46.46 62.58 25.50 o 4 15 0 1125.85 981.61 66.64 o 5 15 0 10.49 20.65 25.84 o 6 15 0 209.34 262.32 59.63 o 7 15 0 5.26 9.42 40.08 o 8 15 0 43.01 65.38 47.55 o 0 16 0 408.08 295.87 63.26 o 1 16 0 7.24 25.06 23.77 o 2 16 0 652.50 676.99 63.13 o 3 16 0 0.01 0.00 40.32 o 4 16 0 969.75 956.08 76.91 o 5 16 0 7.22 58.18 34.32 o 6 16 0 472.70 529.90 74.09 o 7 16 0 16.51 56.45 47.26 o 1 17 0 31.09 57.01 28.18 o 2 17 0 240.08 265.79 41.72 o 3 17 0 23.53 22.01 35.33 o 4 17 0 550.98 509.69 90.70 o 5 17 0 0.60 0.00 53.12 o 0 18 0 0.52 0.00 39.84 o 1 18 0 442.81 573.65 68.41 o 2 18 0 65.11 126.79 35.31 o 3 18 0 247.40 86.49 44.26 o -15 1 1 89.97 81.84 72.98 o -14 1 1 0.11 0.00 44.65 o -13 1 1 258.84 278.52 44.33 o -12 1 1 179.84 193.63 37.77 o -11 1 1 66.67 87.15 27.25 o -10 1 1 1238.25 1207.15 82.39 o -9 1 1 0.55 22.29 17.04 o -8 1 1 2045.85 1843.42 93.34 o -7 1 1 2932.08 3008.73 72.74 o -6 1 1 6882.70 6427.39 124.18 o -5 1 1 114.29 145.26 8.37 o -4 1 1 6464.81 6550.22 101.86 o -3 1 1 998.25 993.52 20.46 o -2 1 1 1233.74 1217.59 22.42 o -1 1 1 1831.40 1910.15 36.11 o 0 1 1 347.60 328.72 16.47 o 1 1 1 51.23 52.35 4.86 o 2 1 1 10.88 30.56 5.27 o 3 1 1 1204.73 1243.51 41.63 o 4 1 1 4.29 0.00 5.49 o 5 1 1 343.26 392.47 18.44 o 6 1 1 1867.78 1829.00 46.24 o 7 1 1 154.29 165.27 24.47 o 8 1 1 1174.79 1076.92 62.42 o 9 1 1 652.02 638.55 51.87 o 10 1 1 488.90 502.24 47.86 o 11 1 1 0.04 2.78 22.55 o 12 1 1 373.16 513.47 88.08 o 13 1 1 159.04 215.27 51.92 o 14 1 1 90.89 58.96 58.17 o -15 2 1 0.32 19.28 46.51 o -14 2 1 41.20 26.62 51.23 o -13 2 1 11.44 51.66 47.03 o -12 2 1 203.14 337.29 46.32 o -11 2 1 12.70 3.17 24.09 o -10 2 1 19.84 0.00 19.06 o -9 2 1 0.86 0.00 14.89 o -8 2 1 1303.31 1437.02 44.41 o -7 2 1 1.06 6.87 10.74 o -6 2 1 263.46 307.91 21.35 o -5 2 1 49.40 45.54 6.20 o -4 2 1 2056.75 2338.85 42.61 o -3 2 1 0.03 3.69 3.88 o -2 2 1 58782.33 65816.44 1092.55 o -1 2 1 5.52 3.98 5.59 o 0 2 1 1283.41 1751.76 32.91 o 1 2 1 0.03 0.67 2.94 o 2 2 1 4508.11 4860.24 82.42 o 3 2 1 17.55 24.30 4.93 o 4 2 1 487.19 617.12 26.35 o 5 2 1 10.19 25.70 7.99 o 6 2 1 22.51 4.09 8.07 o 7 2 1 5.77 16.78 9.70 o 8 2 1 1390.53 1492.86 73.44 o 9 2 1 3.92 0.00 17.83 o 10 2 1 2995.51 2707.49 103.72 o 11 2 1 1.21 4.94 25.37 o 12 2 1 303.72 299.98 50.06 o 13 2 1 22.43 60.02 36.67 o 14 2 1 11.41 6.17 65.36 o -14 3 1 18.36 20.88 42.60 o -13 3 1 126.89 115.30 44.03 o -12 3 1 547.45 543.27 67.80 o -11 3 1 3.46 0.00 21.19 o -10 3 1 3.50 23.31 19.36 o -9 3 1 6.46 5.51 20.32 o -8 3 1 1268.23 1292.68 44.44 o -7 3 1 289.38 297.18 21.55 o -6 3 1 1300.44 1127.63 27.65 o -5 3 1 1501.64 1515.02 32.81 o -4 3 1 2272.88 1987.03 38.82 o -3 3 1 1176.22 1222.50 41.19 o -2 3 1 14739.96 14563.54 215.47 o -1 3 1 960.16 877.79 21.30 o 0 3 1 13629.39 13675.73 202.28 o 1 3 1 286.80 317.35 13.23 o 2 3 1 940.68 851.91 23.87 o 3 3 1 0.60 9.71 4.81 o 4 3 1 2.82 6.86 4.91 o 5 3 1 14.13 25.51 5.54 o 6 3 1 2.38 0.00 8.16 o 7 3 1 29.03 34.43 10.98 o 8 3 1 749.94 718.42 51.82 o 9 3 1 20.10 31.04 23.22 o 10 3 1 93.72 103.92 28.93 o 11 3 1 27.83 21.41 45.73 o 12 3 1 99.80 105.57 38.24 o 13 3 1 40.92 3.82 38.86 o 14 3 1 161.62 86.49 95.24 o -14 4 1 6.27 18.52 42.17 o -13 4 1 5.21 34.25 42.87 o -12 4 1 1.96 23.91 32.07 o -11 4 1 712.67 785.46 75.82 o -10 4 1 52.50 68.04 26.21 o -9 4 1 76.34 102.98 34.08 o -8 4 1 0.30 12.26 10.88 o -7 4 1 192.83 190.97 24.96 o -6 4 1 27.10 33.27 7.68 o -5 4 1 591.33 686.82 32.77 o -4 4 1 21.08 18.46 5.91 o -3 4 1 5463.34 6403.56 110.58 o -2 4 1 11.82 14.11 4.52 o -1 4 1 1758.38 1846.71 37.30 o 0 4 1 11.36 8.96 5.10 o 1 4 1 223.01 168.26 10.97 o 2 4 1 20.88 21.59 5.78 o 3 4 1 11059.57 12208.89 199.55 o 4 4 1 0.74 5.43 5.82 o 5 4 1 90.38 103.23 9.77 o 6 4 1 5.75 0.00 5.99 o 7 4 1 2255.07 2479.88 122.12 o 8 4 1 1.90 0.00 23.58 o 9 4 1 38.45 89.29 26.29 o 10 4 1 6.72 25.04 21.19 o 11 4 1 0.05 0.86 29.52 o 12 4 1 1.34 0.00 28.61 o 13 4 1 4.20 80.27 36.81 o -14 5 1 36.16 83.36 42.43 o -13 5 1 85.63 117.01 42.36 o -12 5 1 2.56 0.00 28.34 o -11 5 1 3351.40 3163.68 137.95 o -10 5 1 1075.07 1064.80 129.79 o -9 5 1 557.46 518.04 53.71 o -8 5 1 151.79 154.55 22.43 o -7 5 1 697.33 622.58 32.40 o -6 5 1 594.65 539.25 22.26 o -5 5 1 2796.70 2873.59 56.23 o -4 5 1 1775.58 1765.83 43.58 o -3 5 1 6000.22 6133.22 100.69 o -2 5 1 3740.50 3427.32 60.81 o -1 5 1 1109.45 1108.07 27.21 o 0 5 1 685.85 586.70 19.07 o 1 5 1 0.00 10.01 6.60 o 2 5 1 123.15 123.81 14.54 o 3 5 1 1952.65 2035.14 49.20 o 4 5 1 1809.93 1576.15 36.79 o 5 5 1 977.33 960.98 28.43 o 6 5 1 1345.55 1287.27 34.21 o 7 5 1 108.22 116.46 16.37 o 8 5 1 90.21 112.01 23.69 o 9 5 1 690.00 652.96 52.59 o 10 5 1 401.68 359.87 49.03 o 11 5 1 43.99 99.44 34.31 o 12 5 1 180.68 259.65 50.35 o 13 5 1 150.79 87.80 48.26 o -14 6 1 123.59 87.81 52.51 o -13 6 1 1.12 24.27 35.22 o -12 6 1 8.57 0.00 32.96 o -11 6 1 24.47 27.25 31.91 o -10 6 1 4766.38 5068.48 182.46 o -9 6 1 61.18 90.11 25.22 o -8 6 1 212.22 238.25 25.67 o -7 6 1 8.26 14.23 12.11 o -6 6 1 256.24 264.28 17.18 o -5 6 1 3.09 3.05 7.20 o -4 6 1 26522.60 30743.42 453.54 o -3 6 1 19.62 13.64 6.59 o -2 6 1 45237.18 52193.15 754.95 o -1 6 1 43.62 57.81 7.60 o 0 6 1 6404.29 6053.21 101.13 o 1 6 1 5.95 0.90 6.43 o 3 6 1 104.03 112.09 11.17 o 4 6 1 6421.83 6979.39 136.01 o 5 6 1 2.44 2.17 10.68 o 6 6 1 1677.07 1707.71 43.02 o 7 6 1 79.55 52.10 15.06 o 8 6 1 5988.13 5926.85 146.58 o 9 6 1 20.97 45.97 24.91 o 10 6 1 83.91 54.24 30.68 o 11 6 1 2.93 0.90 28.33 o 12 6 1 373.11 344.52 58.48 o 13 6 1 1.83 0.00 38.68 o -14 7 1 208.19 223.41 83.67 o -13 7 1 45.63 8.07 105.68 o -12 7 1 346.67 318.93 71.88 o -11 7 1 1348.68 1430.01 101.93 o -10 7 1 826.45 795.99 73.59 o -9 7 1 4.06 0.00 15.74 o -8 7 1 1817.56 1748.69 65.17 o -7 7 1 3.06 0.00 12.89 o -6 7 1 19.69 29.84 10.72 o -5 7 1 293.92 369.23 19.81 o -4 7 1 1793.85 1630.81 38.88 o -3 7 1 0.13 1.80 6.32 o -2 7 1 247.04 237.78 15.15 o -1 7 1 458.86 449.25 19.16 o 0 7 1 86.97 100.11 10.45 o 1 7 1 686.15 713.97 25.10 o 2 7 1 858.52 882.60 30.05 o 3 7 1 1826.12 1809.04 42.81 o 4 7 1 2166.69 1970.04 46.16 o 5 7 1 673.34 750.87 38.78 o 6 7 1 396.88 445.02 30.19 o 7 7 1 724.91 697.93 44.24 o 8 7 1 0.74 9.55 15.89 o 9 7 1 1327.69 1280.15 90.88 o 10 7 1 620.37 581.14 99.14 o 11 7 1 10.70 0.00 28.54 o 12 7 1 72.71 102.82 40.07 o 13 7 1 321.41 331.12 59.49 o -13 8 1 14.87 57.82 53.31 o -12 8 1 0.04 38.99 44.97 o -11 8 1 289.92 264.01 60.24 o -10 8 1 3.57 25.42 36.88 o -9 8 1 132.44 86.11 28.12 o -8 8 1 6.27 25.51 16.80 o -7 8 1 305.34 286.45 28.90 o -6 8 1 0.10 22.68 11.14 o -5 8 1 1601.69 1762.38 47.87 o -4 8 1 6.98 19.17 8.48 o -3 8 1 1463.56 1666.30 40.02 o -2 8 1 14.46 13.75 7.47 o -1 8 1 76.18 113.04 11.75 o 0 8 1 17.72 21.88 9.32 o 1 8 1 112.55 114.92 12.28 o 2 8 1 23.76 17.78 7.98 o 3 8 1 74.14 95.53 11.79 o 4 8 1 0.31 12.98 9.15 o 5 8 1 489.07 478.85 28.60 o 6 8 1 0.15 14.88 14.21 o 7 8 1 10.82 0.00 17.80 o 8 8 1 8.25 0.00 16.85 o 9 8 1 3308.77 3182.74 136.06 o 10 8 1 23.68 37.61 29.01 o 11 8 1 103.81 127.72 82.15 o 12 8 1 0.25 0.00 37.27 o -13 9 1 34.74 31.75 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