#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:16:22 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180841 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/72/2017290.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_2017290_Fobs loop_ _publ_author_name 'Wei, Linheng' 'Wang, Ziliang' 'Meng, Xianggao' _publ_section_title ; Three-dimensional networks in bis(imidazolium) 2,2'-dithiodibenzoate and 4-methylimidazolium 2-[(2-carboxyphenyl)disulfanyl]benzoate ; _journal_coeditor_code FG3123 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o453 _journal_page_last o456 _journal_volume 65 _journal_year 2009 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.228 _cell_angle_gamma 90.000 _cell_length_a 17.0142 _cell_length_b 5.9064 _cell_length_c 19.9254 _exptl_crystal_F_000 920.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file fg3123Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I C 2/c R = 0.05' _shelx_refln_list_code 4 _shelx_f_calc_maximum 303.95 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 10010.33 10343.83 209.68 o 4 0 0 3832.63 4388.08 79.36 o 6 0 0 5610.91 5367.77 99.16 o 8 0 0 54.95 32.89 7.33 o 10 0 0 953.58 809.12 38.04 o 12 0 0 1188.70 1272.27 40.34 o 14 0 0 38.54 54.49 15.33 o 16 0 0 350.62 332.73 27.11 o 18 0 0 504.11 540.29 38.66 o 20 0 0 93.67 31.90 30.76 o 22 0 0 291.80 227.54 58.51 o 1 1 0 6.02 27.65 2.06 o 3 1 0 22628.16 24225.35 286.36 o 5 1 0 1265.14 1280.02 18.09 o 7 1 0 129.55 100.73 6.24 o 9 1 0 148.08 123.31 7.41 o 11 1 0 909.10 919.93 22.86 o 13 1 0 176.79 190.43 15.27 o 15 1 0 1707.85 1721.71 38.49 o 17 1 0 6.42 13.53 11.17 o 19 1 0 1091.97 1090.65 41.66 o 21 1 0 62.49 66.94 20.63 o 0 2 0 28723.12 31072.82 447.07 o 2 2 0 435.29 393.25 7.45 o 4 2 0 10863.76 12309.83 138.00 o 6 2 0 6544.48 6858.41 88.76 o 8 2 0 1590.56 1780.93 26.70 o 10 2 0 115.32 111.85 8.45 o 12 2 0 18.73 12.15 6.16 o 14 2 0 179.62 210.42 14.89 o 16 2 0 11.69 9.51 11.15 o 18 2 0 174.41 188.75 17.92 o 20 2 0 251.40 291.67 32.28 o 1 3 0 11221.47 11288.93 140.32 o 3 3 0 2516.00 2447.62 38.06 o 5 3 0 11.14 1.73 3.30 o 7 3 0 367.22 419.10 12.57 o 9 3 0 349.75 353.20 12.15 o 11 3 0 88.09 169.17 13.91 o 13 3 0 534.53 559.19 27.49 o 15 3 0 32.03 36.48 13.16 o 17 3 0 19.44 35.07 14.60 o 19 3 0 14.65 29.20 16.88 o 0 4 0 585.30 547.95 81.04 o 2 4 0 306.63 246.48 16.25 o 4 4 0 164.72 177.05 10.53 o 6 4 0 291.50 300.35 14.12 o 8 4 0 17.10 17.39 6.71 o 10 4 0 2.68 0.00 7.80 o 12 4 0 751.05 644.60 28.99 o 14 4 0 82.35 55.63 14.86 o 16 4 0 83.64 62.86 16.56 o 18 4 0 119.53 98.77 36.89 o 1 5 0 269.36 281.73 20.01 o 3 5 0 199.30 202.82 17.66 o 5 5 0 523.22 542.90 32.58 o 7 5 0 358.80 333.12 22.46 o 9 5 0 0.00 0.00 10.45 o 11 5 0 7.74 13.73 13.12 o 13 5 0 69.21 17.96 17.68 o 15 5 0 4.78 24.39 21.72 o 0 6 0 423.26 414.07 38.25 o 2 6 0 159.59 144.64 17.58 o 4 6 0 12.77 30.45 11.68 o 6 6 0 96.86 105.71 17.09 o 8 6 0 16.18 19.35 15.78 o 10 6 0 20.93 43.72 17.78 o 12 6 0 6.75 15.18 17.71 o 1 7 0 3.46 0.00 12.00 o 3 7 0 60.42 61.86 16.33 o 5 7 0 19.03 35.51 15.72 o 7 7 0 39.28 53.56 17.77 o 9 7 0 7.91 2.28 23.27 o -21 1 1 125.89 101.75 23.74 o -19 1 1 205.32 241.86 20.62 o -17 1 1 2.67 6.54 10.69 o -15 1 1 730.08 725.50 24.06 o -13 1 1 19.67 13.87 6.29 o -11 1 1 0.01 0.00 4.86 o -9 1 1 57.76 85.75 8.38 o -7 1 1 44.28 39.15 4.14 o -5 1 1 5127.62 5561.97 66.09 o -3 1 1 605.87 573.37 9.57 o -1 1 1 24426.44 27502.04 323.95 o 1 1 1 660.11 771.20 10.28 o 3 1 1 449.66 534.20 10.31 o 5 1 1 7.76 5.72 2.35 o 7 1 1 602.17 650.32 12.98 o 9 1 1 1003.10 1017.10 24.48 o 11 1 1 5.48 0.00 4.54 o 13 1 1 67.97 78.94 9.21 o 15 1 1 304.32 348.52 18.79 o 17 1 1 253.12 290.34 19.40 o 19 1 1 114.20 116.03 15.83 o 21 1 1 8.31 0.00 15.91 o -20 2 1 50.31 84.69 19.61 o -18 2 1 33.84 54.04 13.47 o -16 2 1 21.40 2.65 9.03 o -14 2 1 160.96 191.60 14.34 o -12 2 1 83.42 81.12 10.81 o -10 2 1 221.85 227.27 11.14 o -8 2 1 335.62 366.03 12.24 o -6 2 1 4524.59 4763.49 55.67 o -4 2 1 3660.92 3645.94 49.76 o -2 2 1 3753.37 3998.32 53.57 o 0 2 1 5171.75 5416.52 58.66 o 2 2 1 1202.32 1351.97 18.04 o 4 2 1 371.13 390.64 10.00 o 6 2 1 1517.96 1573.01 28.79 o 8 2 1 1.60 0.00 3.26 o 10 2 1 321.28 355.08 14.26 o 12 2 1 337.29 374.41 18.41 o 14 2 1 1163.21 1215.29 39.62 o 16 2 1 177.25 207.57 16.54 o 18 2 1 451.81 476.92 25.08 o 20 2 1 77.79 75.53 16.14 o -19 3 1 70.07 23.92 17.18 o -17 3 1 662.64 588.08 33.67 o -15 3 1 336.23 372.06 25.68 o -13 3 1 377.92 344.26 22.68 o -11 3 1 529.26 508.50 21.22 o -9 3 1 908.41 913.98 18.68 o -7 3 1 1861.45 1716.02 27.64 o -5 3 1 457.30 442.86 13.73 o -3 3 1 2760.29 2734.34 41.79 o -1 3 1 5190.64 5044.61 67.90 o 1 3 1 197.20 243.10 6.59 o 3 3 1 2590.33 2728.76 34.02 o 5 3 1 119.19 127.21 7.35 o 7 3 1 686.17 626.87 20.61 o 9 3 1 551.97 529.58 20.47 o 11 3 1 2.43 0.00 5.69 o 13 3 1 71.19 48.04 21.72 o 15 3 1 43.25 6.71 14.23 o 17 3 1 132.81 110.41 38.01 o 19 3 1 56.88 33.46 22.13 o -18 4 1 26.27 0.00 16.62 o -16 4 1 53.33 61.68 16.54 o -14 4 1 89.79 80.16 15.14 o -12 4 1 73.14 100.93 13.76 o -10 4 1 176.06 163.32 14.43 o -8 4 1 25.33 26.18 7.33 o -6 4 1 2453.28 2410.05 42.19 o -4 4 1 1228.42 1197.81 25.33 o -2 4 1 1892.42 1673.36 44.59 o 0 4 1 4067.19 3672.10 126.85 o 2 4 1 519.92 515.31 21.10 o 4 4 1 1123.12 994.26 22.64 o 6 4 1 1424.90 1438.60 29.94 o 8 4 1 746.72 749.55 25.19 o 10 4 1 5.27 0.00 7.29 o 12 4 1 17.73 17.21 9.75 o 14 4 1 13.92 16.38 16.32 o 16 4 1 368.92 366.44 32.30 o 18 4 1 187.63 194.06 28.36 o -15 5 1 32.57 12.36 21.50 o -13 5 1 5.98 0.56 17.44 o -11 5 1 626.60 618.28 51.68 o -9 5 1 1028.08 1040.18 42.62 o -7 5 1 1245.43 1244.51 39.45 o -5 5 1 234.49 236.28 19.00 o -3 5 1 2059.75 1911.44 49.51 o -1 5 1 4981.25 4896.51 95.31 o 1 5 1 0.35 8.70 6.93 o 3 5 1 0.18 0.00 6.41 o 5 5 1 7.17 0.00 7.71 o 7 5 1 162.46 131.43 15.50 o 9 5 1 87.22 109.03 18.23 o 11 5 1 61.42 51.86 17.13 o 13 5 1 68.68 63.86 22.82 o 15 5 1 2.92 0.00 28.17 o -12 6 1 77.53 70.57 21.60 o -10 6 1 0.49 5.68 14.07 o -8 6 1 0.09 0.00 12.37 o -6 6 1 706.81 772.01 35.22 o -4 6 1 406.41 468.82 28.85 o -2 6 1 242.34 233.24 24.83 o 0 6 1 1226.95 1125.79 39.90 o 2 6 1 1050.98 1037.64 43.58 o 4 6 1 239.42 229.13 21.25 o 6 6 1 0.06 0.00 10.68 o 8 6 1 259.12 309.64 33.69 o 10 6 1 117.11 95.43 25.54 o 12 6 1 6.69 24.59 18.01 o -9 7 1 19.83 14.84 23.50 o -7 7 1 133.52 140.43 21.97 o -5 7 1 729.12 853.29 48.23 o -3 7 1 446.96 426.09 34.73 o -1 7 1 61.57 81.29 17.41 o 1 7 1 3.83 0.00 12.68 o 3 7 1 369.66 337.86 51.03 o 5 7 1 138.02 130.82 20.77 o 7 7 1 28.81 15.96 15.38 o -22 0 2 65.86 80.60 30.03 o -20 0 2 32.62 27.17 19.25 o -18 0 2 466.20 565.60 37.01 o -16 0 2 825.29 849.69 38.72 o -14 0 2 130.95 119.84 15.63 o -12 0 2 1940.89 1771.03 49.97 o -10 0 2 3400.90 3543.95 77.36 o -8 0 2 1237.09 1102.64 31.57 o -6 0 2 7677.09 8053.51 123.22 o -4 0 2 161.92 211.10 7.76 o -2 0 2 14183.63 16970.23 244.61 o 0 0 2 1140.67 1345.44 21.63 o 2 0 2 909.61 1196.55 20.64 o 4 0 2 21856.76 24839.22 358.55 o 6 0 2 923.12 1135.09 23.34 o 8 0 2 7598.76 8032.32 197.71 o 10 0 2 1318.05 1406.48 49.94 o 12 0 2 1410.76 1391.50 42.70 o 14 0 2 439.14 422.71 27.00 o 16 0 2 7469.56 7180.45 150.33 o 18 0 2 229.49 249.45 30.72 o 20 0 2 362.44 374.89 34.11 o -21 1 2 14.11 31.54 15.54 o -19 1 2 0.41 0.00 11.51 o -17 1 2 24.38 48.87 12.19 o -15 1 2 270.10 265.72 20.95 o -13 1 2 388.32 429.91 21.97 o -11 1 2 44.08 89.07 10.72 o -9 1 2 5769.31 5862.29 87.01 o -7 1 2 21966.04 24182.87 249.96 o -5 1 2 5520.22 5395.73 70.02 o -3 1 2 92384.45 100944.41 1596.90 o -1 1 2 8010.14 8288.31 86.30 o 1 1 2 17.89 62.25 2.80 o 3 1 2 1.68 0.53 1.64 o 5 1 2 42.32 19.51 2.99 o 7 1 2 1152.29 1136.65 17.87 o 9 1 2 1374.02 1410.05 24.41 o 11 1 2 397.92 385.46 15.59 o 13 1 2 186.40 204.11 18.80 o 15 1 2 1659.03 1475.15 50.86 o 17 1 2 926.71 937.65 32.74 o 19 1 2 154.63 193.76 30.54 o 21 1 2 108.05 148.83 24.94 o -20 2 2 0.52 3.14 15.46 o -18 2 2 798.55 805.38 30.74 o -16 2 2 14.08 12.83 10.33 o -14 2 2 621.50 568.44 30.97 o -12 2 2 694.07 653.65 20.24 o -10 2 2 672.68 634.12 20.91 o -8 2 2 829.66 620.28 13.74 o -6 2 2 10756.90 11146.07 140.08 o -4 2 2 5041.40 5097.08 57.31 o -2 2 2 7131.27 7217.54 99.92 o 0 2 2 8.33 1.46 2.11 o 2 2 2 1355.41 1361.89 18.50 o 4 2 2 746.89 782.11 14.35 o 6 2 2 915.26 1099.96 20.74 o 8 2 2 6234.63 6681.82 77.18 o 10 2 2 1.14 0.00 3.85 o 12 2 2 724.74 700.32 20.92 o 14 2 2 23.82 26.13 9.04 o 16 2 2 436.78 521.11 23.46 o 18 2 2 271.41 301.18 22.36 o 20 2 2 819.86 882.60 72.80 o -19 3 2 0.26 21.72 15.90 o -17 3 2 1.57 12.37 14.11 o -15 3 2 121.37 120.94 16.80 o -13 3 2 617.19 682.19 49.13 o -11 3 2 2.62 0.00 6.21 o -9 3 2 515.13 500.28 18.99 o -7 3 2 7647.52 7902.66 94.72 o -5 3 2 1678.10 1523.94 22.26 o -3 3 2 597.46 490.33 13.76 o -1 3 2 49.67 28.55 4.65 o 1 3 2 58.77 78.11 4.45 o 3 3 2 1237.79 1279.18 20.94 o 5 3 2 441.10 436.46 11.01 o 7 3 2 216.14 219.81 9.29 o 9 3 2 2.78 7.53 4.80 o 11 3 2 32.58 45.31 7.63 o 13 3 2 23.07 29.38 10.90 o 15 3 2 1079.69 1174.63 45.75 o 17 3 2 1004.65 1036.08 49.59 o 19 3 2 156.54 218.54 29.33 o -18 4 2 23.11 10.64 17.16 o -16 4 2 39.90 17.08 13.53 o -14 4 2 27.88 25.15 13.16 o -12 4 2 0.17 0.00 9.47 o -10 4 2 24.52 22.04 9.29 o -8 4 2 703.07 711.58 21.27 o -6 4 2 240.47 225.58 12.61 o -4 4 2 2151.54 1952.92 35.28 o -2 4 2 3161.81 3165.35 48.87 o 0 4 2 294.62 299.98 17.66 o 2 4 2 27.48 22.38 7.22 o 4 4 2 515.47 527.80 16.41 o 6 4 2 34.24 36.70 7.07 o 8 4 2 191.07 219.52 22.75 o 10 4 2 7.15 5.00 8.15 o 12 4 2 197.47 212.55 19.50 o 14 4 2 200.80 202.72 21.22 o 16 4 2 40.62 56.50 17.90 o 18 4 2 43.05 76.03 22.01 o -15 5 2 0.99 0.00 36.56 o -13 5 2 7.72 2.60 18.99 o -11 5 2 37.42 46.92 43.44 o -9 5 2 23.04 20.26 10.34 o -7 5 2 205.59 188.25 18.09 o -5 5 2 22.65 29.29 10.48 o -3 5 2 129.04 139.09 15.34 o -1 5 2 956.93 897.92 31.42 o 1 5 2 25.65 30.63 9.20 o 3 5 2 124.12 104.31 13.17 o 5 5 2 150.97 149.65 15.58 o 7 5 2 98.51 121.44 15.82 o 9 5 2 718.86 710.63 35.90 o 11 5 2 77.44 107.61 19.30 o 13 5 2 36.32 34.59 27.55 o 15 5 2 56.82 32.31 39.46 o -12 6 2 9.84 10.93 17.31 o -10 6 2 198.83 240.74 28.48 o -8 6 2 70.36 62.65 16.01 o -6 6 2 346.67 364.28 27.03 o -4 6 2 416.45 416.23 27.95 o -2 6 2 784.00 768.90 33.48 o 0 6 2 412.56 441.13 27.71 o 2 6 2 594.54 598.26 35.23 o 4 6 2 14.14 11.76 10.81 o 6 6 2 2.86 13.22 12.21 o 8 6 2 83.67 87.42 16.71 o 10 6 2 1.07 3.00 15.09 o 12 6 2 15.48 33.45 30.45 o -9 7 2 30.53 42.34 25.86 o -7 7 2 3.85 0.00 13.07 o -5 7 2 7.73 0.00 14.19 o -3 7 2 134.10 109.09 33.84 o -1 7 2 118.12 116.61 19.23 o 1 7 2 9.75 16.01 13.43 o 3 7 2 51.95 14.31 14.54 o 5 7 2 5.96 18.26 15.10 o 7 7 2 4.96 13.46 16.06 o -21 1 3 0.00 0.16 14.94 o -19 1 3 2.86 17.11 12.19 o -17 1 3 30.32 15.14 10.57 o -15 1 3 382.39 421.15 22.08 o -13 1 3 210.12 198.85 13.73 o -11 1 3 3192.13 3022.04 95.52 o -9 1 3 3454.40 3579.42 51.93 o -7 1 3 713.33 802.96 14.48 o -5 1 3 2580.48 3018.36 36.28 o -3 1 3 19143.81 21163.44 230.57 o -1 1 3 642.44 677.07 10.06 o 1 1 3 1788.29 1937.66 24.41 o 3 1 3 1037.79 1034.68 18.35 o 5 1 3 610.16 533.91 12.49 o 7 1 3 11.98 11.49 2.81 o 9 1 3 186.56 189.26 8.10 o 11 1 3 615.74 654.10 19.09 o 13 1 3 124.59 118.15 13.30 o 15 1 3 1079.51 1073.55 29.11 o 17 1 3 12.50 22.17 10.11 o 19 1 3 46.24 42.09 13.34 o 21 1 3 27.99 43.74 17.22 o -20 2 3 31.20 40.80 18.03 o -18 2 3 195.05 228.06 19.47 o -16 2 3 141.80 168.51 22.19 o -14 2 3 609.29 633.45 22.75 o -12 2 3 4.36 6.19 6.05 o -10 2 3 45.93 32.08 6.28 o -8 2 3 88.04 91.97 6.50 o -6 2 3 1539.02 1374.60 21.00 o -4 2 3 3216.87 3268.02 39.01 o -2 2 3 671.16 848.91 16.57 o 0 2 3 407.57 429.54 8.45 o 2 2 3 531.18 531.46 10.09 o 4 2 3 3262.48 3655.01 56.97 o 6 2 3 257.56 331.17 10.71 o 8 2 3 862.12 906.68 17.48 o 10 2 3 360.92 302.08 12.39 o 12 2 3 76.25 85.99 9.54 o 14 2 3 1292.94 1234.81 31.07 o 16 2 3 74.51 87.32 13.69 o 18 2 3 4.65 0.00 11.66 o 20 2 3 104.48 108.94 30.36 o -19 3 3 178.59 168.71 29.34 o -17 3 3 13.02 18.34 13.87 o -15 3 3 326.42 280.11 23.49 o -13 3 3 710.93 669.40 29.34 o -11 3 3 426.50 435.21 20.07 o -9 3 3 1523.27 1358.52 28.86 o -7 3 3 4095.64 4093.85 66.68 o -5 3 3 1727.60 1807.89 32.16 o -3 3 3 2481.96 2344.92 37.57 o -1 3 3 1168.41 1246.62 23.22 o 1 3 3 4001.31 4356.00 50.51 o 3 3 3 2745.53 2881.21 36.38 o 5 3 3 535.61 622.51 14.67 o 7 3 3 686.50 722.85 17.76 o 9 3 3 286.20 226.44 15.22 o 11 3 3 610.39 546.71 17.66 o 13 3 3 275.49 286.92 21.86 o 15 3 3 344.39 409.87 27.12 o 17 3 3 285.63 419.51 35.39 o 19 3 3 244.83 275.17 34.20 o -18 4 3 67.27 43.27 29.97 o -16 4 3 5.38 0.64 13.04 o -14 4 3 408.47 442.28 27.88 o -12 4 3 730.54 727.25 27.69 o -10 4 3 2696.55 2772.74 55.41 o -8 4 3 1225.50 1168.74 27.81 o -6 4 3 265.09 269.88 13.74 o -4 4 3 1735.86 1628.91 31.69 o -2 4 3 59.27 53.37 6.93 o 0 4 3 445.58 448.43 30.49 o 2 4 3 74.65 79.93 10.34 o 4 4 3 202.49 226.09 20.76 o 6 4 3 74.98 78.94 8.80 o 8 4 3 229.39 208.04 13.10 o 10 4 3 6.80 5.56 8.55 o 12 4 3 69.30 37.80 12.72 o 14 4 3 791.76 841.29 48.28 o 16 4 3 144.10 182.80 26.55 o 18 4 3 27.92 38.10 20.55 o -15 5 3 10.78 3.16 15.87 o -13 5 3 207.18 244.32 33.51 o -11 5 3 32.80 73.84 18.20 o -9 5 3 575.77 610.12 34.99 o -7 5 3 858.61 835.75 33.63 o -5 5 3 239.99 231.28 22.69 o -3 5 3 2112.94 2099.95 52.75 o -1 5 3 337.98 340.60 21.35 o 1 5 3 862.95 807.82 29.80 o 3 5 3 355.61 348.82 21.97 o 5 5 3 1.11 8.40 8.82 o 7 5 3 227.69 264.44 24.68 o 9 5 3 159.01 206.66 22.22 o 11 5 3 481.19 499.33 33.56 o 13 5 3 704.61 665.10 69.70 o 15 5 3 1043.04 1073.87 88.34 o -12 6 3 116.05 85.99 22.12 o -10 6 3 518.11 527.21 38.16 o -8 6 3 835.54 944.25 48.94 o -6 6 3 266.13 315.34 25.47 o -4 6 3 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