#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:15:20 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180838 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/69/2016994.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_2016994_Fobs loop_ _publ_author_name 'Zhou, Chun-Shan' 'Ding, Li-Li' 'Zhang, Hang' 'Cao, Min-Na' 'Meng, Xiang-Gao' _publ_section_title ; Three-dimensional networks in the 1:2 organic salts 2,2'-biimidazolium bis(3-carboxy-4-hydroxybenzenesulfonate) and 2,2'-bibenzimidazolium bis(3-carboxy-4-hydroxybenzenesulfonate) trihydrate ; _journal_coeditor_code TR3049 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o51 _journal_page_last o53 _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 97.553 _cell_angle_gamma 90.000 _cell_length_a 25.0519 _cell_length_b 7.3158 _cell_length_c 17.0309 _exptl_crystal_F_000 1504.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file tr3049IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' II in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 481.94 _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 1064.03 507.71 14.24 o 4 0 0 18267.99 18901.71 230.31 o 6 0 0 42728.14 45485.96 553.02 o 8 0 0 3658.80 4202.71 58.16 o 10 0 0 44452.52 46636.57 578.86 o 12 0 0 1132.47 1252.46 24.25 o 14 0 0 111.60 30.30 6.48 o 16 0 0 1818.27 1995.30 36.57 o 18 0 0 4856.74 4790.84 70.87 o 20 0 0 595.56 605.13 22.09 o 22 0 0 4750.27 5056.22 78.33 o 24 0 0 137.95 143.28 17.35 o 26 0 0 877.98 937.39 84.15 o 28 0 0 1503.21 1531.43 111.90 o 30 0 0 17.99 23.64 18.66 o 1 1 0 5140.25 5873.55 72.26 o 3 1 0 38417.29 40794.11 1160.99 o 5 1 0 1603.47 1553.02 21.87 o 7 1 0 2776.88 2505.82 28.51 o 9 1 0 1039.88 1093.50 18.47 o 11 1 0 53.41 23.78 3.54 o 13 1 0 4196.26 4299.73 42.62 o 15 1 0 66.90 53.06 5.31 o 17 1 0 4939.95 4723.30 70.82 o 19 1 0 231.79 233.62 10.53 o 21 1 0 4006.07 3767.34 48.34 o 23 1 0 708.37 683.12 26.35 o 25 1 0 793.17 804.05 23.01 o 27 1 0 236.11 260.80 16.88 o 29 1 0 52.99 81.93 14.09 o 0 2 0 9731.09 10802.29 135.20 o 2 2 0 232264.00 194316.50 4753.40 o 4 2 0 34595.50 34060.23 413.99 o 6 2 0 4265.60 5153.70 66.10 o 8 2 0 1421.79 1291.68 22.28 o 10 2 0 1737.80 2044.37 35.56 o 12 2 0 1104.01 1209.73 18.65 o 14 2 0 3116.07 3196.86 37.84 o 16 2 0 1536.95 1399.13 22.85 o 18 2 0 1166.67 1089.41 20.97 o 20 2 0 262.47 314.05 13.09 o 22 2 0 2234.06 2160.71 37.28 o 24 2 0 347.69 349.91 15.83 o 26 2 0 759.04 796.54 23.60 o 28 2 0 177.04 202.96 16.54 o 1 3 0 3858.55 3847.14 38.99 o 3 3 0 8119.00 8826.00 84.01 o 5 3 0 1541.18 1582.47 66.64 o 7 3 0 1387.34 660.08 28.69 o 9 3 0 1196.42 1156.42 24.79 o 11 3 0 15.20 16.38 3.93 o 13 3 0 120.96 110.92 7.26 o 15 3 0 262.17 245.21 10.51 o 17 3 0 133.57 132.08 9.49 o 19 3 0 34.00 28.64 8.61 o 21 3 0 1829.78 1714.54 50.71 o 23 3 0 6.85 9.76 7.86 o 25 3 0 0.11 5.00 9.03 o 27 3 0 314.54 344.51 18.58 o 0 4 0 13991.80 15144.48 193.04 o 2 4 0 2057.98 1940.36 24.85 o 4 4 0 1212.85 1292.99 28.22 o 6 4 0 2277.84 2199.67 30.70 o 8 4 0 42.08 29.47 6.49 o 10 4 0 107.41 106.04 10.11 o 12 4 0 1717.92 1741.42 47.12 o 14 4 0 1.15 3.58 4.73 o 16 4 0 25.96 31.82 6.54 o 18 4 0 496.44 454.28 15.80 o 20 4 0 435.64 450.71 16.84 o 22 4 0 535.85 582.10 19.65 o 24 4 0 448.49 423.35 18.91 o 26 4 0 62.98 85.93 15.62 o 1 5 0 1043.51 958.56 17.54 o 3 5 0 879.71 870.52 16.59 o 5 5 0 76.60 59.59 10.82 o 7 5 0 872.25 879.84 19.10 o 9 5 0 58.01 35.12 12.24 o 11 5 0 128.01 114.07 13.29 o 13 5 0 3.32 0.93 4.90 o 15 5 0 0.12 -1.73 5.21 o 17 5 0 126.27 146.51 15.58 o 19 5 0 55.87 35.75 15.24 o 21 5 0 61.13 43.25 22.97 o 23 5 0 399.28 325.11 70.44 o 25 5 0 9.80 7.23 11.29 o 0 6 0 188.08 139.23 51.79 o 2 6 0 70.24 81.28 8.54 o 4 6 0 193.67 199.29 11.30 o 6 6 0 45.24 62.16 8.21 o 8 6 0 491.21 475.84 16.88 o 10 6 0 18.22 24.96 6.90 o 12 6 0 29.04 19.39 7.06 o 14 6 0 16.74 14.90 6.95 o 16 6 0 262.38 271.16 23.74 o 18 6 0 286.72 326.00 22.79 o 20 6 0 1.78 -1.24 8.18 o 22 6 0 275.66 234.94 41.47 o 1 7 0 48.70 41.20 8.50 o 3 7 0 185.94 164.31 12.79 o 5 7 0 410.80 408.28 16.14 o 7 7 0 7.24 -3.55 6.82 o 9 7 0 184.69 168.11 16.13 o 11 7 0 363.63 394.46 37.83 o 13 7 0 0.48 6.41 7.59 o 15 7 0 0.02 1.06 8.10 o 17 7 0 236.21 283.68 23.28 o 19 7 0 17.99 12.41 12.38 o 0 8 0 613.00 576.78 30.72 o 2 8 0 9.03 17.40 9.50 o 4 8 0 7.94 4.57 8.76 o 6 8 0 0.05 -1.20 8.59 o 8 8 0 68.35 78.12 12.98 o 10 8 0 50.02 39.81 17.11 o 12 8 0 9.12 10.21 10.44 o 14 8 0 305.63 393.27 27.94 o 1 9 0 2.09 4.35 12.83 o -29 1 1 1.82 0.77 11.01 o -27 1 1 59.74 67.74 11.05 o -25 1 1 193.99 211.93 14.79 o -23 1 1 109.00 119.67 10.04 o -21 1 1 3.76 3.00 7.37 o -19 1 1 81.30 91.93 7.51 o -17 1 1 1.57 0.08 4.03 o -15 1 1 253.20 271.72 11.89 o -13 1 1 1706.80 1873.67 27.26 o -11 1 1 6918.68 7442.99 79.70 o -9 1 1 74.37 106.46 8.47 o -7 1 1 1110.59 1054.59 13.45 o -5 1 1 265.07 326.60 6.03 o -3 1 1 16516.70 17656.14 152.25 o -1 1 1 6363.14 6374.90 59.36 o 1 1 1 2387.80 1657.43 45.48 o 3 1 1 16248.22 16919.72 195.35 o 5 1 1 1732.86 1781.42 19.62 o 7 1 1 2234.22 1992.46 22.49 o 9 1 1 504.90 474.76 10.35 o 11 1 1 305.21 307.81 11.94 o 13 1 1 3192.29 3213.48 35.27 o 15 1 1 13.35 10.11 3.99 o 17 1 1 364.68 333.92 12.44 o 19 1 1 32.25 39.39 7.08 o 21 1 1 31.06 34.24 7.89 o 23 1 1 513.29 506.99 17.70 o 25 1 1 398.88 404.75 31.96 o 27 1 1 69.54 52.98 11.37 o 29 1 1 93.21 92.29 14.92 o -30 2 1 8.44 11.33 12.35 o -28 2 1 42.02 39.94 11.36 o -26 2 1 20.60 39.12 9.91 o -24 2 1 3.91 -8.11 7.23 o -22 2 1 1894.77 1804.32 38.42 o -20 2 1 198.05 204.40 11.09 o -18 2 1 1164.66 1137.26 26.74 o -16 2 1 39.45 40.85 7.87 o -14 2 1 1263.67 1253.06 25.19 o -12 2 1 75.28 123.58 12.74 o -10 2 1 0.59 2.13 3.32 o -8 2 1 6567.32 7296.20 71.64 o -6 2 1 1.38 -1.67 2.04 o -4 2 1 45150.73 48070.03 468.25 o -2 2 1 2299.70 2157.24 32.89 o 0 2 1 59137.53 61261.17 629.23 o 2 2 1 6366.22 6732.58 69.60 o 4 2 1 25709.16 25839.36 300.85 o 6 2 1 1538.31 1820.08 21.73 o 8 2 1 102.29 100.69 5.22 o 10 2 1 6190.77 6069.65 68.92 o 12 2 1 112.42 75.79 5.88 o 14 2 1 282.31 263.05 9.67 o 16 2 1 239.28 232.41 12.45 o 18 2 1 401.58 379.54 17.75 o 20 2 1 2503.86 2582.78 38.80 o 22 2 1 390.99 388.56 15.40 o 24 2 1 777.70 764.44 21.90 o 26 2 1 394.24 378.69 19.47 o 28 2 1 298.11 357.95 26.96 o -29 3 1 150.33 157.01 16.03 o -27 3 1 7.05 12.56 10.13 o -25 3 1 90.07 83.99 17.69 o -23 3 1 241.64 245.09 36.15 o -21 3 1 835.79 771.91 26.36 o -19 3 1 458.15 489.04 31.78 o -17 3 1 50.56 40.20 8.65 o -15 3 1 7.79 1.68 5.83 o -13 3 1 803.58 818.70 16.90 o -11 3 1 1014.53 1025.33 18.29 o -9 3 1 2624.70 2873.84 38.55 o -7 3 1 477.02 495.99 11.46 o -5 3 1 1224.39 1131.36 18.07 o -3 3 1 117.90 172.26 6.84 o 1 3 1 3493.97 3270.67 33.00 o 3 3 1 333.13 460.76 11.20 o 5 3 1 927.46 1120.83 16.65 o 7 3 1 78.24 114.14 6.46 o 9 3 1 674.44 661.09 13.34 o 11 3 1 10.75 8.69 3.77 o 13 3 1 0.89 -0.21 4.00 o 15 3 1 384.01 372.37 15.19 o 17 3 1 530.63 556.55 15.42 o 19 3 1 35.13 35.56 7.31 o 21 3 1 476.53 473.61 17.06 o 23 3 1 94.94 101.55 11.24 o 25 3 1 58.48 68.80 11.42 o 27 3 1 127.43 109.37 13.95 o -26 4 1 148.58 124.24 18.45 o -24 4 1 535.74 484.64 40.88 o -22 4 1 1337.86 1321.78 49.71 o -20 4 1 123.08 138.25 11.28 o -18 4 1 1391.62 1323.77 26.02 o -16 4 1 1405.16 1334.36 25.12 o -14 4 1 599.82 585.39 16.65 o -12 4 1 65.13 56.79 6.61 o -10 4 1 1339.31 1410.43 43.85 o -8 4 1 193.84 188.35 8.86 o -6 4 1 20507.07 21843.29 209.86 o -4 4 1 3600.55 3817.23 67.73 o 0 4 1 9549.21 9605.68 90.06 o 2 4 1 236.57 276.85 8.34 o 4 4 1 196.68 182.17 8.38 o 6 4 1 5622.52 5857.45 60.27 o 8 4 1 5128.04 4954.66 53.44 o 10 4 1 125.61 152.37 8.35 o 12 4 1 30.34 39.78 5.76 o 14 4 1 1092.92 1107.60 22.06 o 16 4 1 183.47 214.25 11.84 o 18 4 1 2297.54 2257.89 36.32 o 20 4 1 960.99 993.51 23.88 o 22 4 1 70.66 82.69 10.97 o 24 4 1 57.53 63.41 11.66 o 26 4 1 1354.44 1398.62 44.49 o -25 5 1 167.79 162.31 60.27 o -23 5 1 25.40 29.48 10.29 o -21 5 1 835.78 898.84 24.10 o -19 5 1 90.64 108.99 11.13 o -17 5 1 1607.16 1583.77 32.25 o -15 5 1 226.37 239.79 12.41 o -13 5 1 688.99 720.59 18.46 o -11 5 1 37.29 79.48 10.21 o -9 5 1 330.17 342.81 12.50 o -7 5 1 5394.82 5334.26 86.03 o -5 5 1 30.00 16.13 8.16 o -3 5 1 697.47 507.28 30.82 o -1 5 1 3076.35 3195.63 37.77 o 1 5 1 335.27 299.93 10.30 o 3 5 1 5862.01 5790.78 63.16 o 5 5 1 420.10 307.37 13.84 o 7 5 1 123.68 159.09 9.32 o 9 5 1 28.28 40.51 6.64 o 11 5 1 788.43 708.72 18.02 o 13 5 1 388.90 384.02 16.82 o 15 5 1 507.63 566.20 17.42 o 17 5 1 947.11 999.62 33.01 o 19 5 1 9.74 6.62 7.38 o 21 5 1 987.59 989.67 25.89 o 23 5 1 14.48 17.46 9.65 o 25 5 1 446.69 444.19 22.78 o -22 6 1 586.49 643.95 61.52 o -20 6 1 224.41 226.15 15.43 o -18 6 1 1200.57 1329.70 29.74 o -16 6 1 18.52 17.45 8.11 o -14 6 1 1534.54 1605.89 30.73 o -12 6 1 2.36 -2.70 6.11 o -10 6 1 550.92 554.63 22.42 o -8 6 1 6111.02 5397.04 180.16 o -4 6 1 305.79 301.58 25.29 o -2 6 1 1.83 -2.09 5.91 o 0 6 1 7289.82 7289.97 81.87 o 2 6 1 887.27 834.34 20.19 o 4 6 1 7632.32 7477.87 84.70 o 6 6 1 595.40 586.93 18.62 o 8 6 1 69.22 43.84 14.28 o 10 6 1 1357.39 1283.34 26.03 o 12 6 1 733.62 687.14 19.52 o 14 6 1 3014.87 3037.76 45.61 o 16 6 1 133.37 164.51 13.24 o 18 6 1 998.74 1107.75 27.49 o 20 6 1 635.89 576.22 23.63 o 22 6 1 143.58 183.44 19.53 o -19 7 1 0.05 7.29 13.17 o -17 7 1 574.28 628.67 29.24 o -15 7 1 171.89 217.28 15.18 o -13 7 1 146.04 196.16 15.84 o -11 7 1 446.23 472.66 41.80 o -9 7 1 706.26 614.04 31.24 o -7 7 1 255.53 233.50 40.63 o -3 7 1 1455.50 1372.46 30.41 o -1 7 1 398.93 447.22 20.19 o 1 7 1 246.22 254.25 14.57 o 3 7 1 344.97 348.41 16.16 o 5 7 1 316.46 328.05 15.04 o 7 7 1 498.38 472.84 17.31 o 9 7 1 100.59 92.96 10.92 o 11 7 1 122.19 130.36 12.30 o 13 7 1 84.34 112.07 12.29 o 15 7 1 107.20 142.41 13.58 o 17 7 1 602.95 659.64 23.79 o 19 7 1 32.18 62.95 12.80 o -14 8 1 7.60 8.14 13.54 o -12 8 1 495.56 513.52 31.18 o -10 8 1 388.78 375.99 27.56 o -8 8 1 3.90 10.26 9.58 o -6 8 1 62.38 39.95 18.44 o -4 8 1 476.65 497.92 20.80 o -2 8 1 6.50 9.55 8.83 o 0 8 1 250.62 285.25 16.89 o 2 8 1 6.62 9.53 9.08 o 4 8 1 218.42 274.29 17.11 o 6 8 1 368.95 371.81 34.69 o 8 8 1 25.55 46.45 13.83 o 10 8 1 0.98 9.88 10.07 o 12 8 1 207.93 226.15 18.64 o -1 9 1 8.78 10.08 12.95 o 1 9 1 20.74 30.66 13.45 o -30 0 2 110.25 113.42 26.03 o -28 0 2 508.82 533.51 36.95 o -26 0 2 501.23 442.64 48.63 o -24 0 2 4.77 10.02 9.23 o -22 0 2 6703.34 6670.32 101.81 o -20 0 2 1111.18 1063.88 36.31 o -18 0 2 4772.62 4928.91 103.49 o -16 0 2 1509.27 1719.91 34.17 o -14 0 2 14697.80 12816.01 1436.30 o -12 0 2 3162.13 4097.96 320.05 o -10 0 2 8752.60 8433.05 227.71 o -8 0 2 60614.51 61275.07 838.70 o -6 0 2 1091.76 1231.16 19.82 o -4 0 2 80627.76 76739.41 3514.47 o -2 0 2 11942.11 11825.31 138.56 o 0 0 2 1687.46 1920.16 25.18 o 2 0 2 12.12 19.78 4.14 o 4 0 2 95369.84 99047.70 1361.92 o 6 0 2 19632.81 19502.01 266.74 o 8 0 2 73752.50 80084.81 906.67 o 10 0 2 6166.55 5449.53 71.23 o 12 0 2 325.77 285.15 12.15 o 14 0 2 26663.75 28016.20 370.21 o 16 0 2 107.25 123.56 10.44 o 18 0 2 18260.63 18928.38 231.01 o 20 0 2 29170.86 30101.61 358.84 o 22 0 2 2.73 6.72 8.89 o 24 0 2 215.40 201.10 23.98 o 26 0 2 51.35 27.86 14.18 o 28 0 2 1035.40 970.88 81.77 o 30 0 2 96.36 89.85 22.10 o -29 1 2 382.78 476.68 39.27 o -27 1 2 71.60 97.26 11.51 o -25 1 2 2198.76 2098.66 35.72 o -23 1 2 153.76 137.45 10.56 o -21 1 2 2581.19 2548.40 45.19 o -19 1 2 1298.47 1289.33 25.25 o -17 1 2 2966.72 2873.94 45.86 o -15 1 2 2248.93 2109.71 37.93 o -13 1 2 354.89 278.36 13.45 o -11 1 2 1725.35 2131.58 23.64 o -9 1 2 21312.11 24647.32 209.11 o -7 1 2 1465.21 1576.56 18.02 o -5 1 2 1946.73 1913.59 19.34 o -3 1 2 25929.34 27122.41 233.56 o -1 1 2 9486.16 10305.94 93.13 o 1 1 2 4568.10 5056.45 42.93 o 3 1 2 10400.82 11255.44 102.60 o 5 1 2 2592.08 2779.39 29.84 o 7 1 2 4028.91 3788.46 39.86 o 9 1 2 1926.78 2177.00 23.91 o 11 1 2 5039.48 5105.40 50.26 o 13 1 2 2474.03 2437.48 29.34 o 15 1 2 49.93 67.93 5.87 o 17 1 2 7334.80 7183.46 71.83 o 19 1 2 682.00 662.20 17.77 o 21 1 2 490.78 510.61 17.00 o 23 1 2 410.21 383.14 15.64 o 25 1 2 642.88 682.12 28.86 o 27 1 2 18.72 28.72 11.69 o 29 1 2 266.86 263.27 48.79 o -30 2 2 39.60 35.20 12.30 o -28 2 2 83.51 42.14 14.29 o -26 2 2 1190.41 1163.87 35.43 o -24 2 2 556.29 521.74 23.41 o -22 2 2 193.55 193.81 21.72 o -20 2 2 1214.12 1202.10 23.81 o -18 2 2 6160.34 5909.65 63.42 o -16 2 2 133.83 139.48 7.99 o -14 2 2 5.48 47.11 4.88 o -12 2 2 3130.16 2757.20 30.78 o -10 2 2 6442.71 6790.46 63.14 o -8 2 2 9662.23 9337.02 89.11 o -6 2 2 2573.62 2703.62 28.43 o -4 2 2 16615.89 17176.65 149.73 o -2 2 2 71863.22 78622.65 1021.10 o 0 2 2 319.75 275.35 9.88 o 2 2 2 25.74 94.86 6.57 o 4 2 2 10958.75 10687.06 96.09 o 6 2 2 1374.66 1659.06 20.64 o 8 2 2 37.24 16.21 4.79 o 10 2 2 3500.04 3542.38 39.24 o 12 2 2 5854.97 6340.53 64.40 o 14 2 2 747.07 611.59 16.68 o 16 2 2 15.16 18.76 5.53 o 18 2 2 9839.45 9795.53 98.77 o 20 2 2 3789.33 4033.60 51.10 o 22 2 2 1123.80 1110.49 24.60 o 24 2 2 374.89 348.14 17.14 o 26 2 2 1222.36 1203.86 29.49 o 28 2 2 18.46 13.67 11.41 o -29 3 2 359.45 352.26 26.01 o -27 3 2 61.94 82.77 12.30 o -25 3 2 254.06 230.67 14.60 o -23 3 2 1160.45 1103.77 25.07 o -21 3 2 74.82 104.71 10.21 o -19 3 2 210.28 222.17 17.82 o -17 3 2 74.33 78.24 7.72 o -15 3 2 119.01 134.30 15.38 o -13 3 2 0.47 2.96 3.70 o -11 3 2 2620.94 2990.45 38.06 o -9 3 2 15.57 26.19 5.49 o -7 3 2 5694.54 6137.86 65.19 o -5 3 2 1468.61 1382.66 21.21 o -3 3 2 4004.09 4651.71 46.21 o -1 3 2 7760.38 7438.26 69.56 o 1 3 2 729.77 895.84 13.13 o 3 3 2 46.46 19.12 5.37 o 5 3 2 835.84 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