#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/29/2232912.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_2232912_Fobs loop_ _publ_author_name 'Lee, Hon Man' 'Cheng, Pi-Yun' _publ_section_title ; 3,3'-Bis(3-methoxybenzyl)-1,1'-(ethane-1,2-diyl)diimidazolium dibromide dihydrate ; _journal_coeditor_code PV2485 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3464 _journal_volume 67 _journal_year 2011 _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 107.277 _cell_angle_gamma 90.000 _cell_length_a 8.5879 _cell_length_b 13.7822 _cell_length_c 11.0964 _exptl_crystal_F_000 612.00 _reflns_d_resolution_high 0.7597 _[local]_cod_data_source_file pv2485Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' jen002a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 165.17 _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 0 655.82 614.93 10.20 o 2 0 0 6778.54 7343.11 73.04 o 3 0 0 9192.69 9176.30 91.50 o 4 0 0 5802.58 5846.23 59.86 o 5 0 0 2795.72 2707.32 29.60 o 6 0 0 1131.95 1123.18 16.79 o 7 0 0 7171.89 7098.78 73.26 o 8 0 0 1178.38 1193.61 26.51 o 9 0 0 122.67 137.35 16.64 o 10 0 0 209.80 205.84 17.39 o 1 1 0 623.10 561.38 9.56 o 2 1 0 10477.04 10536.38 73.35 o 3 1 0 11.83 15.72 1.83 o 4 1 0 280.18 270.44 4.37 o 5 1 0 2784.46 2597.25 21.68 o 6 1 0 1567.12 1598.71 14.24 o 7 1 0 15.82 9.80 4.13 o 8 1 0 251.50 272.84 20.97 o 9 1 0 1604.16 1629.76 23.94 o 10 1 0 107.41 130.75 13.45 o 0 2 0 571.75 583.54 10.34 o 1 2 0 2624.95 2752.78 32.63 o 2 2 0 4839.80 4981.51 41.09 o 3 2 0 401.45 456.75 4.97 o 4 2 0 367.67 382.19 5.18 o 5 2 0 487.17 482.31 7.32 o 6 2 0 22.44 21.89 3.81 o 7 2 0 1939.40 1879.03 21.53 o 8 2 0 8.41 2.88 6.79 o 9 2 0 114.76 108.98 10.81 o 10 2 0 15.24 13.15 11.63 o 1 3 0 1598.25 1722.13 18.37 o 2 3 0 735.25 766.48 8.48 o 3 3 0 137.89 183.05 4.29 o 4 3 0 347.47 454.62 6.69 o 5 3 0 701.25 645.13 10.49 o 6 3 0 1291.41 1358.00 19.94 o 7 3 0 502.80 513.24 18.73 o 8 3 0 108.38 110.10 9.53 o 9 3 0 104.63 100.60 11.33 o 10 3 0 92.40 64.16 15.48 o 0 4 0 26598.41 25515.05 455.22 o 1 4 0 4383.80 4512.90 45.86 o 2 4 0 12.07 22.50 9.01 o 3 4 0 7270.07 7282.72 65.19 o 4 4 0 13537.51 14106.66 114.60 o 5 4 0 32.92 51.26 4.47 o 6 4 0 534.99 542.03 11.54 o 7 4 0 2900.75 2852.21 39.20 o 8 4 0 908.76 865.55 18.86 o 9 4 0 0.32 6.34 10.15 o 10 4 0 441.51 415.59 20.90 o 1 5 0 1326.22 1299.10 13.15 o 2 5 0 10093.34 9998.78 88.47 o 3 5 0 1206.32 1194.61 13.26 o 4 5 0 1256.75 1251.59 14.28 o 5 5 0 4603.02 4612.08 48.15 o 6 5 0 569.58 581.94 14.67 o 7 5 0 86.41 77.22 8.92 o 8 5 0 146.59 134.00 17.76 o 9 5 0 1827.23 1893.01 39.12 o 10 5 0 166.69 135.01 16.68 o 0 6 0 1072.38 1136.94 19.12 o 1 6 0 3434.31 3538.73 30.25 o 2 6 0 2.24 20.85 7.66 o 3 6 0 4605.24 4665.81 43.25 o 4 6 0 1877.16 1818.17 21.34 o 5 6 0 293.54 300.28 8.02 o 6 6 0 397.75 414.70 12.70 o 7 6 0 3420.06 3242.66 55.41 o 8 6 0 334.17 376.42 23.32 o 9 6 0 88.14 82.87 14.16 o 10 6 0 662.86 700.17 32.19 o 1 7 0 2.19 4.42 2.56 o 2 7 0 197.69 212.30 4.83 o 3 7 0 1232.51 1346.35 16.92 o 4 7 0 541.50 597.69 10.85 o 5 7 0 653.94 660.12 13.14 o 6 7 0 158.73 146.93 16.36 o 7 7 0 0.07 -10.71 13.36 o 8 7 0 49.45 33.45 17.32 o 9 7 0 23.80 23.61 14.46 o 0 8 0 161.47 135.43 5.69 o 1 8 0 1272.82 1291.93 16.27 o 2 8 0 14.70 10.34 3.47 o 3 8 0 852.69 896.12 13.17 o 4 8 0 2483.55 2533.39 28.87 o 5 8 0 26.32 21.17 9.23 o 6 8 0 53.52 53.35 10.67 o 7 8 0 796.01 804.87 33.47 o 8 8 0 67.34 107.31 20.58 o 9 8 0 3.71 -15.63 19.28 o 1 9 0 2889.36 2936.29 28.98 o 2 9 0 3332.07 3189.78 37.52 o 3 9 0 310.82 282.00 7.18 o 4 9 0 102.97 93.87 8.39 o 5 9 0 2095.89 2037.23 38.09 o 6 9 0 514.70 527.70 19.29 o 7 9 0 76.67 93.94 18.89 o 8 9 0 160.11 203.49 22.41 o 9 9 0 776.76 698.39 35.93 o 0 10 0 10202.37 10057.20 143.27 o 1 10 0 415.39 379.04 7.99 o 2 10 0 3.39 1.36 4.32 o 3 10 0 4585.29 4549.14 117.94 o 4 10 0 1152.74 1152.92 30.45 o 5 10 0 697.52 679.00 22.53 o 6 10 0 502.84 489.01 25.95 o 7 10 0 2964.64 2946.62 72.53 o 8 10 0 426.51 387.07 28.35 o 1 11 0 233.97 223.89 6.74 o 2 11 0 1072.94 1047.83 19.03 o 3 11 0 109.56 99.55 7.82 o 4 11 0 63.04 57.48 9.10 o 5 11 0 1049.37 1065.68 34.97 o 6 11 0 171.98 145.76 18.76 o 7 11 0 54.48 19.95 19.97 o 8 11 0 37.29 59.89 21.69 o 0 12 0 508.81 485.40 23.10 o 1 12 0 66.89 65.50 6.96 o 2 12 0 527.30 494.43 12.58 o 3 12 0 330.05 294.49 11.87 o 4 12 0 209.89 209.08 18.84 o 5 12 0 11.50 2.02 16.46 o 6 12 0 13.05 3.76 18.26 o 7 12 0 51.48 48.11 19.78 o 8 12 0 11.10 16.96 21.74 o 1 13 0 953.09 993.34 23.56 o 2 13 0 320.68 329.63 14.48 o 3 13 0 2.64 2.15 12.63 o 4 13 0 115.82 83.60 17.29 o 5 13 0 564.52 613.02 31.40 o 6 13 0 178.29 188.33 21.94 o 7 13 0 0.23 10.71 22.66 o 0 14 0 1911.33 1922.36 53.75 o 1 14 0 664.09 625.75 30.65 o 2 14 0 0.98 -7.92 11.30 o 3 14 0 1348.30 1384.95 56.13 o 4 14 0 2141.56 2177.11 57.40 o 5 14 0 9.00 18.26 19.59 o 6 14 0 57.25 50.29 22.85 o 1 15 0 465.86 478.69 27.69 o 2 15 0 732.90 758.28 37.71 o 3 15 0 61.21 67.14 18.48 o 4 15 0 6.06 13.42 19.03 o 5 15 0 262.68 297.13 26.25 o 6 15 0 547.86 550.83 31.92 o 0 16 0 801.65 719.55 37.84 o 1 16 0 153.39 158.60 16.16 o 2 16 0 9.74 -3.96 20.78 o 4 16 0 553.63 568.12 30.43 o 5 16 0 4.56 30.43 23.46 o 1 17 0 48.44 66.69 17.05 o 2 17 0 0.75 19.53 24.32 o 0 18 0 341.41 346.07 32.56 o 1 18 0 79.42 101.55 19.30 o -10 1 1 321.84 314.61 17.78 o -9 1 1 2.15 12.76 8.07 o -8 1 1 460.77 428.85 8.50 o -7 1 1 27.60 24.11 4.62 o -6 1 1 1282.19 1278.47 13.70 o -5 1 1 105.40 120.34 3.47 o -4 1 1 2418.76 2491.15 19.21 o -3 1 1 5074.11 5182.55 39.49 o -2 1 1 1070.41 1090.28 9.91 o -1 1 1 732.70 871.21 13.40 o 0 1 1 1742.14 1848.22 27.69 o 1 1 1 3041.41 3184.34 24.42 o 2 1 1 724.37 742.62 7.17 o 3 1 1 4752.52 4878.16 33.10 o 4 1 1 2886.48 2862.25 20.75 o 5 1 1 1.94 0.43 3.01 o 6 1 1 678.14 687.44 10.39 o 7 1 1 1933.76 1887.77 20.43 o 8 1 1 381.55 404.67 24.27 o 9 1 1 30.00 39.72 10.00 o 10 1 1 721.24 726.03 21.75 o -10 2 1 842.17 827.29 23.42 o -9 2 1 2075.95 2093.01 24.66 o -8 2 1 3516.98 3421.92 46.21 o -7 2 1 1346.82 1254.80 14.39 o -6 2 1 6274.00 6202.45 51.63 o -5 2 1 6324.57 6473.70 46.65 o -4 2 1 357.26 334.00 4.65 o -3 2 1 3550.69 3654.31 26.39 o -2 2 1 27281.37 25162.42 311.45 o -1 2 1 9893.29 10280.17 161.51 o 0 2 1 338.53 328.34 5.58 o 1 2 1 9896.27 10340.64 101.58 o 2 2 1 8888.09 8662.18 77.46 o 3 2 1 3118.87 3224.41 28.27 o 4 2 1 1283.18 1275.80 13.26 o 5 2 1 2890.61 2798.28 26.89 o 6 2 1 2848.80 2813.80 26.31 o 7 2 1 72.65 85.46 9.18 o 8 2 1 1310.50 1298.83 23.40 o 9 2 1 574.94 589.46 30.32 o 10 2 1 325.69 354.57 16.32 o -10 3 1 897.03 906.25 27.86 o -9 3 1 47.29 38.92 9.82 o -8 3 1 434.62 448.21 10.43 o -7 3 1 1383.88 1373.78 15.45 o -6 3 1 1492.21 1412.20 14.91 o -5 3 1 33.77 30.73 3.10 o -4 3 1 6509.10 6483.68 46.25 o -3 3 1 5430.26 5438.50 41.01 o -2 3 1 1.66 3.91 2.39 o -1 3 1 1377.81 1418.32 12.63 o 0 3 1 3711.80 3809.81 39.21 o 1 3 1 10606.47 11111.56 109.27 o 2 3 1 857.93 853.95 11.84 o 3 3 1 8454.22 8789.39 79.34 o 4 3 1 4858.71 4686.77 53.45 o 5 3 1 32.04 32.88 4.19 o 6 3 1 1732.61 1733.21 24.03 o 7 3 1 1457.26 1476.65 21.43 o 8 3 1 1424.64 1416.22 25.20 o 9 3 1 99.31 110.68 11.86 o 10 3 1 667.41 641.06 20.09 o -10 4 1 3.54 8.81 14.25 o -9 4 1 737.52 798.17 34.88 o -8 4 1 195.99 223.53 10.94 o -7 4 1 2.90 1.64 5.80 o -6 4 1 1503.34 1491.51 17.12 o -5 4 1 111.42 99.77 4.15 o -4 4 1 981.10 971.44 12.69 o -3 4 1 364.36 322.76 5.13 o -2 4 1 2084.97 2129.55 23.05 o -1 4 1 14785.29 15147.98 149.34 o 0 4 1 11828.73 12314.15 108.92 o 1 4 1 3581.34 3674.98 37.65 o 2 4 1 518.04 495.87 6.84 o 3 4 1 329.45 306.65 5.84 o 4 4 1 57.45 85.86 4.20 o 5 4 1 3366.31 3385.40 36.52 o 6 4 1 1821.08 1796.33 28.36 o 7 4 1 652.51 619.38 13.74 o 8 4 1 244.96 252.49 12.27 o 9 4 1 327.89 320.50 14.27 o 10 4 1 48.95 23.85 16.72 o -10 5 1 0.73 -5.03 15.28 o -9 5 1 61.48 60.25 17.84 o -8 5 1 54.83 33.64 16.18 o -7 5 1 15.96 23.85 7.63 o -6 5 1 26.31 34.38 5.50 o -5 5 1 0.54 -0.15 4.18 o -4 5 1 147.91 192.99 5.33 o -3 5 1 180.95 217.77 8.20 o -2 5 1 238.95 267.26 5.90 o -1 5 1 32.33 41.99 2.64 o 0 5 1 822.87 879.10 11.92 o 1 5 1 92.22 85.23 5.49 o 2 5 1 524.96 585.85 7.94 o 3 5 1 151.07 142.61 3.97 o 4 5 1 99.28 99.17 5.48 o 5 5 1 41.07 38.66 6.35 o 6 5 1 398.51 417.82 15.23 o 7 5 1 67.94 68.00 8.78 o 8 5 1 4.41 4.68 9.19 o 9 5 1 2.02 13.39 17.04 o 10 5 1 24.42 -10.09 21.61 o -10 6 1 379.43 391.67 20.40 o -9 6 1 828.70 833.61 37.59 o -8 6 1 137.61 83.88 16.93 o -7 6 1 17.83 16.46 10.32 o -6 6 1 2896.84 2868.72 44.94 o -5 6 1 2201.91 2239.02 25.73 o -4 6 1 1147.10 1222.85 14.18 o -3 6 1 5668.54 5957.10 54.15 o -2 6 1 1841.17 1855.21 20.83 o -1 6 1 5359.39 5511.50 45.80 o 0 6 1 1341.68 1458.02 15.10 o 1 6 1 1355.84 1322.13 14.19 o 2 6 1 5590.24 5519.43 50.41 o 3 6 1 262.74 270.83 6.03 o 4 6 1 776.42 752.25 11.76 o 5 6 1 454.25 448.81 13.59 o 6 6 1 1538.32 1504.79 24.59 o 7 6 1 49.05 35.97 10.40 o 8 6 1 392.17 350.38 21.80 o 9 6 1 723.47 744.28 25.37 o -10 7 1 398.41 370.27 28.71 o -9 7 1 9.47 9.32 20.03 o -8 7 1 213.81 251.88 21.22 o -7 7 1 3663.07 3603.59 60.48 o -6 7 1 914.45 902.34 24.31 o -5 7 1 1267.08 1259.77 20.25 o -4 7 1 2492.15 2414.26 27.12 o -3 7 1 2858.95 2817.82 27.49 o -2 7 1 699.78 699.73 8.40 o -1 7 1 1474.57 1454.98 17.06 o 0 7 1 5930.88 5844.08 53.63 o 1 7 1 4048.61 4037.91 43.05 o 2 7 1 638.10 646.17 9.37 o 3 7 1 2201.30 2130.65 24.36 o 4 7 1 3900.44 3938.85 41.92 o 5 7 1 181.44 199.87 9.23 o 6 7 1 986.85 1014.80 23.19 o 7 7 1 1054.74 1073.75 36.32 o 8 7 1 898.63 823.04 24.79 o 9 7 1 28.96 34.96 15.10 o -9 8 1 799.25 762.57 36.38 o -8 8 1 1029.04 1045.12 40.11 o -7 8 1 473.23 427.61 18.05 o -6 8 1 771.66 768.51 22.44 o -5 8 1 3533.83 3627.13 46.99 o -4 8 1 27.73 35.68 6.30 o -3 8 1 469.88 463.05 8.06 o -2 8 1 3201.18 3193.13 28.39 o -1 8 1 3848.30 3864.72 44.20 o 0 8 1 4.06 2.08 3.39 o 1 8 1 7024.12 7006.15 71.20 o 2 8 1 5632.07 5664.07 57.86 o 3 8 1 307.29 278.21 7.34 o 4 8 1 1367.91 1409.20 32.45 o 5 8 1 2972.78 2977.59 39.90 o 6 8 1 1106.81 1087.45 35.16 o 7 8 1 37.97 33.69 16.07 o 8 8 1 608.43 594.97 46.21 o 9 8 1 718.87 735.23 26.62 o -9 9 1 12.48 12.81 20.50 o -8 9 1 2.33 5.26 18.92 o -7 9 1 178.87 146.95 18.73 o -6 9 1 769.38 778.43 22.58 o -5 9 1 153.22 154.50 10.44 o -4 9 1 831.71 861.72 17.46 o -3 9 1 954.66 954.01 15.24 o -2 9 1 127.75 142.50 5.27 o -1 9 1 163.29 173.47 8.73 o 0 9 1 208.34 201.41 8.51 o 1 9 1 475.21 452.08 10.72 o 2 9 1 0.86 1.27 4.03 o 3 9 1 798.89 750.29 12.56 o 4 9 1 204.92 215.72 9.08 o 5 9 1 2.77 -3.21 10.24 o 6 9 1 5.77 -2.99 13.67 o 7 9 1 533.43 540.60 28.96 o 8 9 1 87.35 116.24 22.32 o 9 9 1 10.34 -11.94 19.63 o -9 10 1 2.25 5.28 22.88 o -8 10 1 10.40 25.12 19.14 o -7 10 1 0.65 -14.19 17.34 o -6 10 1 10.85 21.13 11.87 o -5 10 1 246.07 229.58 14.08 o -4 10 1 20.04 17.93 6.47 o -3 10 1 45.36 48.12 6.26 o -2 10 1 170.33 168.06 7.20 o -1 10 1 47.65 64.67 4.75 o 0 10 1 159.11 173.13 6.26 o 1 10 1 93.61 90.74 5.55 o 2 10 1 57.50 66.85 5.23 o 3 10 1 134.65 129.10 6.17 o 4 10 1 62.25 79.84 23.36 o 5 10 1 255.90 219.43 17.57 o 6 10 1 94.54 71.65 16.40 o 7 10 1 54.64 51.81 18.45 o 8 10 1 2.06 0.41 19.09 o -8 11 1 256.14 193.34 24.23 o -7 11 1 776.00 777.09 36.43 o -6 11 1 314.97 335.47 22.46 o -5 11 1 283.61 290.90 15.26 o -4 11 1 389.76 380.73 24.84 o -3 11 1 3019.42 2978.96 50.16 o -2 11 1 23.63 16.38 6.02 o -1 11 1 1738.83 1695.94 28.36 o 0 11 1 1163.38 1106.95 14.41 o 1 11 1 227.49 243.23 6.88 o 2 11 1 1.72 3.12 5.02 o 3 11 1 209.66 208.54 8.98 o 4 11 1 1193.94 1169.72 35.08 o 5 11 1 236.78 243.00 19.00 o 6 11 1 85.25 95.27 17.59 o 7 11 1 730.87 731.61 36.79 o 8 11 1 196.55 210.63 26.72 o -8 12 1 530.54 500.26 31.62 o -7 12 1 418.73 417.16 27.17 o -6 12 1 530.20 499.91 26.83 o -5 12 1 1818.23 1867.20 51.40 o -4 12 1 153.45 148.08 12.68 o -3 12 1 1002.79 988.71 20.58 o -2 12 1 2033.80 2048.07 27.15 o -1 12 1 1720.35 1756.25 23.99 o 0 12 1 3.14 3.82 5.97 o 1 12 1 2553.48 2577.34 27.45 o 2 12 1 2669.21 2643.03 32.86 o 3 12 1 447.97 434.80 16.58 o 4 12 1 660.66 662.93 29.05 o 5 12 1 2022.41 2074.70 55.49 o 6 12 1 508.14 481.79 26.70 o 7 12 1 13.63 14.61 21.83 o -7 13 1 145.47 163.71 23.90 o -5 13 1 2.97 -5.89 15.63 o -4 13 1 712.19 652.54 35.56 o -3 13 1 929.68 983.26 25.26 o -2 13 1 1.33 -1.28 8.50 o -1 13 1 726.27 715.50 17.41 o 0 13 1 465.90 469.79 13.99 o 1 13 1 686.13 693.19 19.41 o 2 13 1 47.02 49.62 10.91 o 3 13 1 1542.80 1593.00 43.68 o 4 13 1 562.10 636.01 29.90 o 5 13 1 1.89 -10.68 15.93 o 6 13 1 254.53 309.55 26.45 o 7 13 1 484.05 569.73 32.20 o -7 14 1 20.32 -23.10 23.10 o -6 14 1 528.69 516.17 31.40 o -5 14 1 30.02 14.97 19.48 o -4 14 1 168.29 157.85 20.50 o -3 14 1 39.99 38.46 12.55 o -2 14 1 469.43 458.49 18.30 o -1 14 1 426.18 437.58 18.27 o 0 14 1 254.19 247.48 22.19 o 1 14 1 31.94 42.99 17.32 o 2 14 1 16.51 11.00 11.46 o 3 14 1 24.38 28.80 16.79 o 4 14 1 75.16 48.99 17.87 o 5 14 1 37.18 37.73 20.14 o 6 14 1 218.34 192.90 25.70 o -6 15 1 31.30 30.07 23.98 o -5 15 1 236.14 263.30 24.18 o -4 15 1 2.18 -6.50 18.78 o -3 15 1 85.31 90.31 14.62 o -2 15 1 95.28 86.96 13.02 o -1 15 1 332.30 274.17 25.31 o 0 15 1 53.77 79.96 13.71 o 1 15 1 6.25 4.70 11.91 o 2 15 1 8.22 -3.60 19.31 o 3 15 1 3.29 21.08 17.46 o 4 15 1 1.77 -12.14 18.29 o 5 15 1 198.20 194.22 24.51 o -5 16 1 613.41 613.08 34.30 o -4 16 1 526.06 556.26 30.82 o -3 16 1 1681.72 1691.87 37.77 o -2 16 1 292.32 326.04 26.86 o -1 16 1 221.10 245.01 24.59 o 0 16 1 11.24 20.75 13.84 o 1 16 1 228.34 247.64 18.58 o 4 16 1 305.87 354.89 27.25 o -2 17 1 217.17 205.87 29.16 o -1 17 1 209.83 233.45 18.78 o 0 17 1 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