#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/61/2216117.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_2216117_Fobs loop_ _publ_author_name 'Wu, Xiu-Mei' 'Liu, Qing-Xiang' 'Wang, Xiu-Guang' 'Song, Hai-Bin' 'Zheng, Zhan-Ying' _publ_section_title ; 3,3'-Diethyl-1,1'-(ethane-1,2-diyl)dibenzimidazolium dibromide dihydrate ; _journal_coeditor_code SJ2352 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4263 _journal_volume 63 _journal_year 2007 _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 97.912 _cell_angle_gamma 90.000 _cell_length_a 12.8074 _cell_length_b 11.3618 _cell_length_c 15.2975 _exptl_crystal_F_000 1048.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file sj2352Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 70712B in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 452.73 _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 24607.25 25686.87 416.04 o 4 0 0 94676.58 95934.15 1094.46 o 6 0 0 687.59 836.61 18.48 o 8 0 0 14995.67 14583.78 174.18 o 10 0 0 2.67 9.18 11.07 o 12 0 0 5620.79 5880.89 128.98 o 14 0 0 8.52 -54.33 36.22 o 1 1 0 343.99 400.13 9.84 o 3 1 0 44231.73 43512.91 400.26 o 5 1 0 10962.46 10728.42 79.96 o 7 1 0 16157.19 16687.22 123.63 o 9 1 0 5835.41 5651.68 48.75 o 11 1 0 2321.52 2535.29 49.50 o 13 1 0 1913.31 1835.06 50.70 o 15 1 0 122.31 233.29 39.47 o 0 2 0 6570.44 7239.77 118.93 o 2 2 0 1854.89 2044.08 24.16 o 4 2 0 32000.99 31656.46 289.04 o 6 2 0 1844.15 2028.26 20.36 o 8 2 0 9971.66 9761.26 76.29 o 10 2 0 354.09 342.53 17.47 o 12 2 0 573.63 594.01 28.71 o 14 2 0 46.25 80.05 20.93 o 1 3 0 2165.10 2129.20 24.82 o 3 3 0 95.67 190.50 7.06 o 5 3 0 2898.20 2782.75 28.70 o 7 3 0 16.38 29.58 6.81 o 9 3 0 2518.21 2556.05 33.03 o 11 3 0 131.62 144.59 20.88 o 13 3 0 900.54 870.39 37.82 o 0 4 0 4396.06 4585.65 83.12 o 2 4 0 2190.41 2560.84 33.93 o 4 4 0 1441.43 1527.37 21.68 o 6 4 0 46.32 45.46 7.24 o 8 4 0 3.35 4.55 8.92 o 10 4 0 50.78 48.87 14.93 o 12 4 0 527.28 523.44 28.70 o 14 4 0 0.09 12.64 26.32 o 1 5 0 47.38 46.82 10.57 o 3 5 0 7522.81 8321.06 72.46 o 5 5 0 5255.14 5514.65 52.09 o 7 5 0 44.54 32.36 9.46 o 9 5 0 1787.15 1807.13 27.74 o 11 5 0 373.67 480.15 22.55 o 13 5 0 525.12 457.87 32.05 o 0 6 0 20755.59 22407.37 259.39 o 2 6 0 2026.33 2458.05 33.35 o 4 6 0 1254.04 1061.52 17.97 o 6 6 0 4.07 11.76 10.49 o 8 6 0 598.86 619.50 21.79 o 10 6 0 0.25 8.91 15.74 o 12 6 0 745.96 741.99 52.87 o 1 7 0 4855.08 4470.32 43.72 o 3 7 0 7167.27 7020.17 65.17 o 5 7 0 2934.93 2964.04 35.11 o 7 7 0 5639.83 5457.36 56.00 o 9 7 0 772.76 746.00 21.77 o 11 7 0 593.72 644.68 26.51 o 0 8 0 6051.55 5657.19 76.77 o 2 8 0 199.68 194.09 12.81 o 4 8 0 10886.82 10873.48 97.27 o 6 8 0 10.30 2.46 11.23 o 8 8 0 4782.34 4761.38 53.22 o 10 8 0 80.71 55.63 18.32 o 12 8 0 778.54 912.50 42.61 o 1 9 0 11122.18 11013.96 113.94 o 3 9 0 2339.57 2217.51 35.34 o 5 9 0 4576.81 4451.05 49.36 o 7 9 0 254.94 249.13 15.66 o 9 9 0 1774.88 1851.86 33.44 o 11 9 0 402.36 460.19 27.10 o 0 10 0 305.65 347.99 32.45 o 2 10 0 489.18 460.04 19.54 o 4 10 0 2223.81 2267.01 38.19 o 6 10 0 0.74 9.28 13.78 o 8 10 0 1372.80 1391.28 31.16 o 10 10 0 24.18 38.43 22.26 o 1 11 0 3351.22 3188.17 59.59 o 3 11 0 515.43 477.66 21.48 o 5 11 0 1420.06 1352.35 33.22 o 7 11 0 705.92 770.93 24.84 o 0 12 0 943.23 915.41 53.60 o 2 12 0 0.21 1.29 20.29 o 4 12 0 537.73 576.91 25.18 o 6 12 0 8.28 50.45 20.71 o 1 13 0 0.27 12.47 34.13 o 3 13 0 78.57 116.88 25.06 o -15 1 1 1.45 -12.30 29.08 o -13 1 1 739.12 772.06 45.54 o -11 1 1 493.00 513.02 16.74 o -9 1 1 4893.45 4791.42 42.78 o -7 1 1 15.57 39.12 7.46 o -5 1 1 9389.48 9617.81 93.19 o -3 1 1 1887.90 2025.26 28.64 o -1 1 1 306.93 257.76 7.03 o 1 1 1 493.48 512.24 8.42 o 3 1 1 3693.73 3793.78 33.21 o 5 1 1 54.46 87.31 5.68 o 7 1 1 68.95 48.05 5.91 o 9 1 1 119.39 127.71 8.56 o 11 1 1 149.12 153.60 39.15 o 13 1 1 1.24 -10.45 28.79 o -14 2 1 454.11 468.85 25.98 o -12 2 1 515.92 570.57 27.39 o -10 2 1 2497.61 2448.33 32.42 o -8 2 1 1008.61 917.44 23.39 o -6 2 1 13663.09 14306.20 118.13 o -4 2 1 14246.28 14270.97 133.91 o -2 2 1 20462.00 20463.66 280.86 o 0 2 1 8779.22 9504.73 162.90 o 2 2 1 12428.67 12696.28 102.62 o 4 2 1 6218.25 6104.16 64.46 o 6 2 1 7131.35 7450.21 58.11 o 8 2 1 7236.05 7339.75 62.66 o 10 2 1 488.32 510.27 23.85 o 12 2 1 786.41 751.46 71.50 o 14 2 1 184.23 231.10 27.38 o -13 3 1 1182.47 1264.47 74.96 o -11 3 1 951.58 868.75 22.62 o -9 3 1 3507.17 3627.85 40.56 o -7 3 1 318.88 323.00 11.05 o -5 3 1 20114.27 20042.00 187.34 o -3 3 1 226.78 296.76 12.85 o -1 3 1 92523.95 94333.34 1071.91 o 1 3 1 1533.97 1736.74 18.80 o 3 3 1 34489.31 34824.00 321.83 o 5 3 1 2.76 6.49 5.30 o 7 3 1 19217.96 19506.84 143.77 o 9 3 1 222.07 255.13 12.04 o 11 3 1 11047.10 11058.39 183.84 o 13 3 1 144.66 91.37 24.67 o -14 4 1 483.87 525.57 33.37 o -12 4 1 123.04 144.77 23.30 o -10 4 1 2998.44 3031.95 41.92 o -8 4 1 5424.26 5467.42 53.97 o -6 4 1 3389.40 2959.77 37.31 o -4 4 1 7476.43 7124.82 91.99 o -2 4 1 7799.59 6951.05 114.40 o 0 4 1 27412.63 28032.86 260.09 o 2 4 1 17765.28 17052.59 138.79 o 4 4 1 27878.55 29132.54 234.09 o 6 4 1 6054.62 5576.77 52.37 o 8 4 1 2800.63 2707.01 32.57 o 10 4 1 2637.50 2840.41 43.35 o 12 4 1 531.64 510.90 28.02 o 14 4 1 864.63 1033.55 45.02 o -13 5 1 1857.90 1933.17 51.80 o -11 5 1 20.90 23.01 16.21 o -9 5 1 7436.55 7226.49 69.88 o -7 5 1 863.35 804.16 18.45 o -5 5 1 15302.07 14600.23 141.10 o -3 5 1 3077.36 3335.49 39.20 o -1 5 1 21612.83 20573.30 193.70 o 1 5 1 2874.58 2966.86 30.03 o 3 5 1 28118.78 27839.81 224.53 o 5 5 1 1178.90 1177.31 20.58 o 7 5 1 14370.93 14283.82 122.20 o 9 5 1 6.54 10.40 13.16 o 11 5 1 1753.85 1878.97 51.19 o 13 5 1 0.61 -2.49 26.03 o -12 6 1 66.83 105.77 20.33 o -10 6 1 3610.07 3713.51 45.03 o -8 6 1 35.28 33.34 11.07 o -6 6 1 17478.04 17376.71 168.09 o -4 6 1 4300.14 4483.52 51.78 o -2 6 1 19166.81 18841.68 179.19 o 0 6 1 2898.64 2649.47 36.91 o 2 6 1 10797.63 10475.31 90.13 o 4 6 1 1298.16 1248.84 33.55 o 6 6 1 3804.72 3632.47 39.54 o 8 6 1 1917.17 1940.64 39.50 o 10 6 1 1592.93 1626.59 34.76 o 12 6 1 864.06 809.64 68.47 o -13 7 1 659.10 677.60 37.65 o -11 7 1 75.25 70.43 19.44 o -9 7 1 891.81 911.10 26.90 o -7 7 1 478.81 448.75 15.44 o -5 7 1 3426.92 3247.06 42.79 o -3 7 1 1019.09 1073.28 28.43 o -1 7 1 6224.93 6474.81 68.98 o 1 7 1 1421.27 1425.55 26.19 o 3 7 1 3077.14 2751.62 45.69 o 5 7 1 674.12 638.12 17.09 o 7 7 1 3263.72 3156.98 49.61 o 9 7 1 34.33 58.19 22.71 o 11 7 1 905.28 828.42 38.12 o -12 8 1 26.32 52.38 27.89 o -10 8 1 234.63 283.75 18.11 o -8 8 1 679.59 688.59 32.44 o -6 8 1 62.85 55.01 11.38 o -4 8 1 12.18 39.09 12.12 o -2 8 1 47.83 42.54 14.65 o 0 8 1 724.99 666.81 19.07 o 2 8 1 27.21 28.34 18.43 o 4 8 1 1221.94 1251.91 22.55 o 6 8 1 5.64 -1.22 11.38 o 8 8 1 201.68 173.43 15.28 o 10 8 1 191.88 221.90 21.67 o 12 8 1 2.60 -14.32 49.41 o -11 9 1 20.44 16.18 21.61 o -9 9 1 0.21 -13.77 15.07 o -7 9 1 0.67 -5.39 13.57 o -5 9 1 39.71 33.80 22.43 o -3 9 1 91.28 101.17 21.18 o -1 9 1 1.69 -3.45 10.61 o 1 9 1 366.54 431.75 26.55 o 3 9 1 1280.31 1251.81 37.38 o 5 9 1 48.45 32.91 18.90 o 7 9 1 191.91 148.36 14.85 o 9 9 1 14.76 34.31 19.04 o 11 9 1 10.70 45.43 26.47 o -10 10 1 342.19 334.35 25.04 o -8 10 1 733.90 710.95 31.04 o -6 10 1 7.63 23.58 16.42 o -4 10 1 100.86 80.55 15.21 o -2 10 1 692.06 712.31 23.38 o 0 10 1 52.77 61.22 16.36 o 2 10 1 2837.76 2734.57 41.61 o 4 10 1 2561.54 2456.60 40.41 o 6 10 1 180.72 206.60 16.15 o 8 10 1 5.57 20.40 20.35 o 10 10 1 253.09 285.14 25.61 o -7 11 1 202.79 204.16 34.80 o -5 11 1 1327.06 1348.87 33.36 o -3 11 1 56.09 75.91 16.18 o -1 11 1 2645.71 2621.11 80.93 o 1 11 1 52.29 67.10 20.95 o 3 11 1 1432.44 1490.88 32.88 o 5 11 1 103.19 98.38 18.45 o 7 11 1 1542.40 1474.80 31.81 o -6 12 1 1295.55 1386.55 48.72 o -4 12 1 1107.09 1090.40 32.12 o -2 12 1 1877.80 1997.06 49.50 o 0 12 1 622.77 691.81 32.94 o 2 12 1 1758.84 1842.04 93.91 o 4 12 1 244.54 247.07 21.32 o 6 12 1 1004.55 1106.46 34.59 o -3 13 1 21.89 12.65 25.00 o -1 13 1 1000.86 1085.79 40.69 o 1 13 1 63.36 58.20 25.51 o 3 13 1 1011.11 1157.58 43.59 o -14 0 2 1158.83 1148.25 64.07 o -12 0 2 2833.10 2741.17 62.60 o -10 0 2 1467.62 1502.45 27.63 o -8 0 2 10270.18 10849.31 132.85 o -6 0 2 23751.20 24231.67 395.10 o -4 0 2 2807.79 2965.67 59.25 o -2 0 2 11959.96 12748.28 264.55 o 0 0 2 32380.55 34093.30 557.37 o 2 0 2 35832.56 37211.20 607.41 o 4 0 2 179.08 121.71 6.39 o 6 0 2 51809.40 54980.94 704.25 o 8 0 2 555.94 670.72 20.69 o 10 0 2 7465.40 7465.94 101.73 o 12 0 2 607.28 668.76 45.23 o 14 0 2 1977.42 1848.63 80.19 o -15 1 2 309.45 385.79 33.87 o -13 1 2 23.16 13.76 22.63 o -11 1 2 5080.58 5043.94 53.54 o -9 1 2 2403.98 2579.50 30.93 o -7 1 2 5008.47 4270.05 48.68 o -5 1 2 807.77 617.30 13.36 o -3 1 2 9748.76 9292.78 113.75 o -1 1 2 10574.08 11132.45 127.20 o 1 1 2 9644.55 9629.43 78.20 o 3 1 2 17336.13 18524.79 133.43 o 5 1 2 2813.42 1938.42 18.38 o 7 1 2 1306.56 990.63 14.12 o 9 1 2 5561.22 5435.13 62.73 o 11 1 2 2692.37 2384.62 48.66 o 13 1 2 424.38 601.98 47.84 o -14 2 2 1792.61 1900.65 42.14 o -12 2 2 287.38 294.10 16.46 o -10 2 2 4448.71 4411.54 47.38 o -8 2 2 999.69 961.22 17.05 o -6 2 2 15599.40 15115.52 144.24 o -4 2 2 2832.79 2830.88 32.17 o -2 2 2 58957.92 57906.60 533.16 o 0 2 2 59.94 84.89 3.07 o 2 2 2 28714.69 29451.73 233.67 o 4 2 2 12307.96 12537.19 92.14 o 6 2 2 6939.42 6818.34 68.59 o 8 2 2 1325.56 1338.18 17.82 o 10 2 2 1913.45 2041.55 43.99 o 12 2 2 156.95 134.10 23.03 o 14 2 2 941.26 997.97 35.77 o -13 3 2 17.01 44.75 21.84 o -11 3 2 45.64 54.92 13.25 o -9 3 2 357.61 390.19 20.16 o -7 3 2 5394.65 5384.15 55.28 o -5 3 2 791.72 753.72 15.87 o -3 3 2 28099.68 28502.99 297.55 o -1 3 2 1043.18 965.17 22.18 o 1 3 2 28206.84 29661.85 211.89 o 3 3 2 1328.10 1415.01 14.52 o 5 3 2 13502.19 14309.07 116.15 o 7 3 2 4239.12 4449.22 38.67 o 9 3 2 420.48 441.26 16.94 o 11 3 2 47.69 31.65 41.04 o 13 3 2 135.58 156.96 25.74 o -14 4 2 3.67 -36.45 24.30 o -12 4 2 3225.81 3031.74 47.19 o -10 4 2 2911.27 2944.16 37.35 o -8 4 2 6.93 11.31 11.20 o -6 4 2 2576.10 2743.70 35.29 o -4 4 2 24.79 59.09 7.50 o -2 4 2 139.16 138.48 6.93 o 0 4 2 6294.09 6856.23 110.36 o 2 4 2 6.71 20.96 4.92 o 4 4 2 1250.97 1398.22 17.34 o 6 4 2 1292.93 1391.58 19.80 o 8 4 2 2004.45 2095.48 27.64 o 10 4 2 3312.68 3352.45 60.15 o 12 4 2 1.29 2.75 25.02 o 14 4 2 59.13 26.52 28.53 o -13 5 2 309.76 265.21 28.20 o -11 5 2 1616.34 1576.44 30.31 o -9 5 2 1174.47 1243.20 23.96 o -7 5 2 289.77 315.04 14.93 o -5 5 2 3498.70 3845.77 46.01 o -3 5 2 1010.69 1016.00 19.09 o -1 5 2 10.31 25.70 5.78 o 1 5 2 728.09 698.60 12.89 o 3 5 2 3612.91 4146.61 40.20 o 5 5 2 3887.02 4366.49 43.10 o 7 5 2 134.51 151.63 15.62 o 9 5 2 3856.03 3923.82 52.17 o 11 5 2 378.87 315.67 48.58 o 13 5 2 39.64 40.72 26.06 o -12 6 2 2.53 9.40 18.88 o -10 6 2 48.77 36.16 16.56 o -8 6 2 883.86 905.25 25.01 o -6 6 2 1924.45 1778.00 29.78 o -4 6 2 831.16 856.12 26.49 o -2 6 2 2989.72 2826.23 37.61 o 0 6 2 2321.55 2465.91 31.79 o 2 6 2 4947.33 5008.77 47.76 o 4 6 2 57.93 118.80 11.18 o 6 6 2 4914.88 4887.42 49.40 o 8 6 2 1400.85 1339.02 28.89 o 10 6 2 42.07 72.73 21.46 o 12 6 2 26.50 50.49 24.74 o -13 7 2 94.76 119.43 38.94 o -11 7 2 3275.91 3210.77 44.36 o -9 7 2 1162.61 1102.06 24.77 o -7 7 2 3836.24 3742.53 49.49 o -5 7 2 331.80 358.59 39.12 o -3 7 2 4621.91 4427.83 65.00 o -1 7 2 2038.00 2069.46 29.16 o 1 7 2 5895.80 5486.38 60.81 o 3 7 2 3604.12 3659.21 56.85 o 5 7 2 1843.79 1664.71 25.10 o 7 7 2 16.97 20.46 11.27 o 9 7 2 3088.34 3061.44 51.60 o 11 7 2 656.92 586.43 32.85 o -12 8 2 437.64 467.91 28.29 o -10 8 2 1187.09 1316.82 29.76 o -8 8 2 1341.33 1334.77 30.58 o -6 8 2 2606.42 2590.00 39.82 o -4 8 2 3130.04 3294.13 58.94 o -2 8 2 9453.12 9170.06 271.88 o 0 8 2 789.88 712.40 19.53 o 2 8 2 11205.78 10997.58 112.54 o 4 8 2 764.79 757.77 28.44 o 6 8 2 6069.22 6110.37 71.66 o 8 8 2 365.71 372.63 20.40 o 10 8 2 2838.89 2834.17 188.34 o -11 9 2 413.53 423.21 25.68 o -9 9 2 4.42 1.05 14.78 o -7 9 2 5680.43 5658.24 60.88 o -5 9 2 2319.97 2262.14 47.32 o -3 9 2 10496.20 10363.70 134.73 o -1 9 2 1251.16 1180.97 33.38 o 1 9 2 11785.52 11663.30 135.73 o 3 9 2 648.21 706.78 22.49 o 5 9 2 10507.09 10288.47 95.27 o 7 9 2 3552.95 3408.70 50.35 o 9 9 2 1252.33 1299.00 35.39 o -10 10 2 1908.37 1961.44 37.48 o -8 10 2 13.99 26.97 16.39 o -6 10 2 2979.83 2860.27 45.77 o -4 10 2 69.14 72.52 15.54 o -2 10 2 4231.72 3937.55 64.92 o 0 10 2 173.99 205.94 20.35 o 2 10 2 2475.50 2422.20 39.08 o 4 10 2 216.09 192.55 17.05 o 6 10 2 1157.52 1182.05 26.57 o 8 10 2 354.07 321.18 22.88 o -7 11 2 1465.09 1433.11 36.55 o -5 11 2 27.33 33.21 17.40 o -3 11 2 2694.83 2537.69 41.72 o -1 11 2 386.42 386.33 26.11 o 1 11 2 3327.42 3130.72 58.48 o 3 11 2 1218.88 1169.23 29.41 o 5 11 2 914.11 857.36 29.37 o 7 11 2 136.01 117.47 23.74 o -6 12 2 62.50 68.70 20.53 o -4 12 2 75.50 98.76 19.83 o -2 12 2 77.06 98.53 24.28 o 0 12 2 145.44 142.48 23.06 o 2 12 2 494.71 467.55 52.03 o 4 12 2 9.53 -6.67 18.20 o 6 12 2 169.78 217.08 21.18 o -3 13 2 0.26 -10.53 24.65 o -1 13 2 19.58 23.56 23.37 o 1 13 2 44.30 63.66 29.42 o 3 13 2 84.86 102.93 26.70 o -15 1 3 74.55 65.33 28.48 o -13 1 3 4.83 23.04 17.34 o -11 1 3 159.00 156.61 12.45 o -9 1 3 1070.00 1007.44 23.72 o -7 1 3 245.39 222.48 10.76 o -5 1 3 747.52 692.66 14.35 o -3 1 3 23726.79 23965.83 273.67 o -1 1 3 20952.61 23268.49 187.66 o 1 1 3 4277.58 4057.20 31.45 o 3 1 3 5316.90 5665.59 49.20 o 5 1 3 558.29 487.73 8.46 o 7 1 3 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