#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/14/2221427.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_2221427_Fobs loop_ _publ_author_name 'Yeap, Chin Sing' 'Kargar, Hadi' 'Kia, Reza' 'Jamshidvand, Arezoo' 'Fun, Hoong-Kun' _publ_section_title ; 2-(1H-Benzoimidazol-2-yl)-6-ethoxyphenol ; _journal_coeditor_code LH2781 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o745 _journal_page_last o746 _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 120.449 _cell_angle_gamma 90.000 _cell_length_a 22.5305 _cell_length_b 12.0113 _cell_length_c 21.4241 _exptl_crystal_F_000 2144.00 _reflns_d_resolution_high 0.7965 _[local]_cod_data_source_file lh2781Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hk1m in C2/c (100K)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 816.00 _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 75862.41 75658.36 904.06 o 4 0 0 20.08 13.41 3.70 o 6 0 0 1258.38 1454.55 20.55 o 8 0 0 133.55 210.43 8.72 o 10 0 0 1635.46 1842.20 23.65 o 12 0 0 238.79 324.11 13.22 o 14 0 0 7487.52 7641.61 67.53 o 16 0 0 1461.94 1446.44 33.01 o 18 0 0 98.88 130.87 23.17 o 20 0 0 0.58 -19.21 32.43 o 22 0 0 127.08 168.93 42.63 o 24 0 0 74.84 129.46 44.06 o 1 1 0 108.44 214.71 32.95 o 3 1 0 9412.31 10638.56 71.99 o 5 1 0 334.06 460.90 9.66 o 7 1 0 789.74 862.34 12.70 o 9 1 0 760.52 545.51 9.29 o 11 1 0 6504.38 6522.57 38.42 o 13 1 0 11850.17 11092.87 62.84 o 15 1 0 939.97 843.28 17.62 o 17 1 0 153.37 124.69 13.68 o 19 1 0 391.49 498.84 26.32 o 21 1 0 5.98 2.67 21.42 o 23 1 0 95.75 120.73 32.50 o 0 2 0 17182.01 16975.56 190.10 o 2 2 0 34.95 78.90 5.00 o 4 2 0 2285.60 2357.63 34.96 o 6 2 0 2023.92 2584.61 22.86 o 8 2 0 6818.47 5864.06 41.20 o 10 2 0 57.03 90.62 5.76 o 12 2 0 16.76 25.64 5.90 o 14 2 0 17.38 39.46 7.58 o 16 2 0 0.00 -16.41 10.64 o 18 2 0 32.23 22.83 18.11 o 20 2 0 97.80 101.77 22.97 o 22 2 0 412.15 576.81 35.84 o 24 2 0 863.97 1153.06 58.76 o 1 3 0 102.09 79.23 6.52 o 3 3 0 7114.66 7560.90 61.85 o 5 3 0 14882.75 14414.08 130.14 o 7 3 0 22.41 97.48 6.22 o 9 3 0 129.46 139.67 8.28 o 11 3 0 2659.44 2795.44 34.17 o 13 3 0 504.09 514.67 12.71 o 15 3 0 680.31 726.93 32.28 o 17 3 0 581.70 687.25 43.69 o 19 3 0 974.77 847.62 32.97 o 21 3 0 1272.72 1433.80 40.58 o 23 3 0 850.54 906.28 39.93 o 0 4 0 85186.43 82752.51 873.40 o 2 4 0 171.17 232.16 7.08 o 4 4 0 2.61 54.03 4.89 o 6 4 0 3258.94 3057.94 26.16 o 8 4 0 5458.19 6323.71 46.48 o 10 4 0 5709.94 5527.13 59.34 o 12 4 0 1944.99 1852.21 24.87 o 14 4 0 394.84 398.24 19.50 o 16 4 0 298.02 365.73 20.00 o 18 4 0 308.44 404.88 22.43 o 20 4 0 828.51 1013.25 41.24 o 22 4 0 187.22 285.11 29.17 o 1 5 0 1621.53 1651.31 19.17 o 3 5 0 1868.65 2209.40 16.48 o 5 5 0 308.96 548.66 10.47 o 7 5 0 740.63 772.57 20.58 o 9 5 0 71.07 140.62 9.08 o 11 5 0 365.64 568.98 19.54 o 13 5 0 161.14 170.25 15.33 o 15 5 0 0.61 -24.32 12.16 o 17 5 0 434.03 529.71 28.50 o 19 5 0 354.49 1005.13 62.01 o 21 5 0 1.36 251.66 31.84 o 23 5 0 0.08 12.55 27.34 o 0 6 0 197.39 313.15 18.54 o 2 6 0 5222.20 5204.11 33.69 o 4 6 0 26.41 100.79 5.41 o 6 6 0 4207.82 5120.81 39.92 o 8 6 0 6440.11 7355.34 91.82 o 10 6 0 9.36 0.63 7.25 o 12 6 0 870.27 838.63 34.76 o 14 6 0 614.52 592.33 26.08 o 16 6 0 2015.43 1747.34 37.51 o 18 6 0 4.28 -19.92 16.58 o 20 6 0 74.40 129.20 24.17 o 22 6 0 100.40 118.96 29.42 o 1 7 0 1264.15 1333.67 24.95 o 3 7 0 902.03 957.06 13.35 o 5 7 0 205.58 307.61 8.23 o 7 7 0 432.52 458.48 16.98 o 9 7 0 1253.26 1149.93 20.72 o 11 7 0 29.12 86.10 14.65 o 13 7 0 557.94 617.19 26.84 o 15 7 0 83.19 105.77 16.56 o 17 7 0 107.97 127.71 19.46 o 19 7 0 2240.57 2225.30 65.92 o 21 7 0 363.76 302.37 34.29 o 0 8 0 11604.98 12717.49 127.56 o 2 8 0 572.76 851.81 18.87 o 4 8 0 41.70 40.30 6.14 o 6 8 0 162.34 195.93 7.97 o 8 8 0 530.61 483.20 19.12 o 10 8 0 2351.24 2363.07 43.75 o 12 8 0 553.64 607.44 23.48 o 14 8 0 2660.11 2410.83 43.40 o 16 8 0 467.62 461.32 38.75 o 18 8 0 264.65 215.73 25.43 o 20 8 0 39.31 130.59 25.49 o 1 9 0 677.46 855.09 15.88 o 3 9 0 7613.48 7196.15 48.92 o 5 9 0 60.36 46.63 10.58 o 7 9 0 35.51 120.63 10.16 o 9 9 0 4.61 27.85 11.34 o 11 9 0 531.82 566.26 28.08 o 13 9 0 1984.21 1910.07 87.66 o 15 9 0 886.58 863.18 45.02 o 17 9 0 0.46 -2.59 19.45 o 19 9 0 101.79 166.61 26.23 o 0 10 0 49586.60 48063.98 536.31 o 2 10 0 11462.65 11247.85 73.95 o 4 10 0 234.58 335.16 31.01 o 6 10 0 56.94 51.44 13.47 o 8 10 0 306.20 400.69 28.78 o 10 10 0 481.87 530.35 36.34 o 12 10 0 744.64 916.86 36.89 o 14 10 0 982.69 886.12 67.61 o 16 10 0 795.70 740.44 39.16 o 18 10 0 64.72 114.47 25.39 o 1 11 0 517.90 478.65 36.23 o 3 11 0 225.51 381.41 33.28 o 5 11 0 641.96 664.49 36.79 o 7 11 0 285.37 458.26 47.57 o 9 11 0 815.52 808.88 48.68 o 11 11 0 2555.84 2334.82 45.21 o 13 11 0 821.04 738.28 37.35 o 15 11 0 3.29 3.48 17.47 o 0 12 0 161.74 725.57 127.09 o 2 12 0 1281.90 1224.55 48.99 o 4 12 0 3.18 17.91 14.35 o 6 12 0 83.75 110.40 22.61 o 8 12 0 868.96 765.37 53.81 o 10 12 0 68.65 64.69 15.39 o 12 12 0 152.60 146.96 19.54 o 14 12 0 49.83 63.26 19.45 o 1 13 0 7.57 135.83 83.38 o 3 13 0 687.66 567.39 36.81 o 5 13 0 2.56 154.52 46.31 o 7 13 0 58.38 63.48 20.81 o 9 13 0 8.05 37.41 17.58 o 11 13 0 15.79 69.17 16.37 o 2 14 0 49.99 150.63 30.93 o 4 14 0 142.91 243.46 25.01 o 6 14 0 93.42 128.07 24.70 o 8 14 0 128.42 305.77 52.10 o -23 1 1 492.90 471.12 38.01 o -21 1 1 703.07 778.69 32.18 o -19 1 1 265.54 224.59 21.40 o -17 1 1 10.31 -5.73 9.48 o -15 1 1 1.95 7.57 6.47 o -13 1 1 250.74 438.28 12.15 o -11 1 1 1297.12 1286.31 15.04 o -9 1 1 1124.71 901.46 11.17 o -7 1 1 5788.37 5817.18 30.78 o -5 1 1 9397.80 9600.42 59.91 o -3 1 1 14685.00 13784.62 76.87 o -1 1 1 379.65 541.65 20.97 o 1 1 1 873.78 1125.12 9.89 o 3 1 1 2.36 42.53 3.42 o 5 1 1 256.04 225.57 9.39 o 7 1 1 7315.75 7003.44 60.70 o 9 1 1 996.00 1023.90 12.46 o 11 1 1 3553.85 3644.97 35.49 o 13 1 1 2186.22 2263.30 23.37 o 15 1 1 1.85 -9.38 8.00 o 17 1 1 115.93 113.46 14.22 o 19 1 1 0.14 -15.81 19.72 o 21 1 1 0.33 -3.78 24.53 o 23 1 1 422.02 434.82 39.78 o -24 2 1 73.49 59.76 32.74 o -22 2 1 164.77 238.68 29.76 o -20 2 1 50.09 28.22 18.36 o -18 2 1 111.33 106.86 19.26 o -16 2 1 30.87 23.61 9.64 o -14 2 1 2989.77 3010.81 27.94 o -12 2 1 1277.34 1158.77 16.30 o -10 2 1 879.06 833.89 12.07 o -8 2 1 2397.91 1987.48 18.29 o -6 2 1 1162.36 1149.75 12.97 o -4 2 1 8096.85 7821.42 46.93 o -2 2 1 47462.14 46709.05 414.04 o 0 2 1 85223.13 84585.27 669.58 o 2 2 1 28809.89 27582.60 194.77 o 4 2 1 1792.81 1892.16 17.40 o 6 2 1 4871.36 4614.63 28.56 o 8 2 1 947.40 894.70 11.85 o 10 2 1 6.62 46.61 5.41 o 12 2 1 972.77 1116.71 19.25 o 14 2 1 501.37 603.76 14.31 o 16 2 1 910.73 879.86 26.62 o 18 2 1 362.98 394.66 27.82 o 20 2 1 167.04 150.35 22.62 o 22 2 1 617.53 667.05 44.29 o -23 3 1 61.16 129.87 26.36 o -21 3 1 100.65 122.59 24.02 o -19 3 1 127.24 127.85 21.13 o -17 3 1 198.21 186.74 20.07 o -15 3 1 0.19 -5.44 8.95 o -13 3 1 4801.42 4542.12 40.06 o -11 3 1 6673.16 6172.42 44.30 o -9 3 1 366.43 417.89 10.65 o -7 3 1 0.59 54.43 5.69 o -5 3 1 1269.18 1350.83 13.98 o -3 3 1 4926.51 5260.22 33.79 o -1 3 1 1797.96 1908.90 33.27 o 1 3 1 8732.94 8570.55 45.76 o 3 3 1 8068.90 7989.23 48.20 o 5 3 1 7548.54 7370.43 78.18 o 7 3 1 317.16 413.68 13.25 o 9 3 1 500.30 542.58 14.73 o 11 3 1 946.54 764.38 14.65 o 13 3 1 262.37 327.03 12.65 o 15 3 1 685.23 704.42 23.58 o 17 3 1 68.43 101.58 16.76 o 19 3 1 559.06 718.39 32.54 o 21 3 1 95.59 121.62 24.37 o 23 3 1 231.55 193.14 32.77 o -24 4 1 82.99 114.12 30.05 o -22 4 1 1558.09 1664.80 43.81 o -20 4 1 98.47 128.88 22.54 o -18 4 1 203.51 217.37 18.89 o -16 4 1 143.23 125.84 15.55 o -14 4 1 96.61 84.47 11.19 o -12 4 1 716.98 787.95 17.65 o -10 4 1 1927.93 2183.21 34.48 o -8 4 1 21827.27 20648.00 299.22 o -6 4 1 2878.41 3139.53 45.98 o -4 4 1 1.12 6.90 2.92 o -2 4 1 4815.79 4997.81 34.21 o 0 4 1 4231.26 4310.51 29.49 o 2 4 1 251.97 455.00 6.87 o 4 4 1 2337.02 2243.90 19.97 o 6 4 1 10182.90 9515.70 63.70 o 8 4 1 10345.94 10349.00 91.93 o 10 4 1 190.40 173.25 12.70 o 12 4 1 565.18 564.64 18.43 o 14 4 1 246.48 214.01 20.08 o 16 4 1 108.42 224.08 18.11 o 18 4 1 1179.53 1166.65 31.07 o 20 4 1 201.10 228.54 26.21 o 22 4 1 484.90 568.64 34.90 o -23 5 1 4.78 44.17 27.13 o -21 5 1 5891.69 5974.26 110.94 o -19 5 1 5790.37 5690.41 66.57 o -17 5 1 0.37 -13.26 12.43 o -15 5 1 963.19 1022.49 28.01 o -13 5 1 18.74 10.78 9.76 o -11 5 1 117.54 175.53 11.24 o -9 5 1 99.68 65.93 7.51 o -7 5 1 1117.50 1069.33 15.51 o -5 5 1 1089.06 1490.83 15.99 o -3 5 1 6071.76 6260.22 37.59 o -1 5 1 1998.40 1929.37 27.34 o 1 5 1 2072.92 2413.38 18.87 o 3 5 1 986.91 980.07 11.50 o 5 5 1 2613.67 2786.25 24.44 o 7 5 1 508.43 482.54 12.10 o 9 5 1 8625.07 7927.29 58.28 o 11 5 1 2264.22 2176.63 29.66 o 13 5 1 545.79 614.96 24.40 o 15 5 1 535.48 492.69 29.58 o 17 5 1 664.16 687.70 32.54 o 19 5 1 7582.01 7888.69 96.43 o 21 5 1 2733.55 2905.86 66.34 o -22 6 1 895.47 945.46 45.53 o -20 6 1 309.50 353.74 29.90 o -18 6 1 73.04 74.95 18.46 o -16 6 1 598.68 741.02 39.63 o -14 6 1 573.03 595.56 27.18 o -12 6 1 206.61 206.65 14.87 o -10 6 1 1973.57 2203.01 26.38 o -8 6 1 10580.16 10243.92 78.96 o -6 6 1 3851.43 4418.21 30.49 o -4 6 1 9845.76 10052.52 60.17 o -2 6 1 6.64 23.68 3.94 o 0 6 1 118.80 127.28 6.29 o 2 6 1 15276.21 16410.82 83.15 o 4 6 1 227.46 337.56 9.02 o 6 6 1 9164.13 8757.53 53.47 o 8 6 1 7875.74 7916.33 56.77 o 10 6 1 447.78 507.47 18.94 o 12 6 1 37.21 16.07 11.63 o 14 6 1 496.30 428.31 24.25 o 16 6 1 688.49 784.89 32.87 o 18 6 1 28.04 47.37 19.88 o 20 6 1 677.30 725.81 37.84 o -21 7 1 10.34 72.47 24.87 o -19 7 1 27.64 78.36 21.34 o -17 7 1 217.85 344.14 23.23 o -15 7 1 0.44 -3.18 12.95 o -13 7 1 1362.58 1412.47 31.41 o -11 7 1 1692.72 1613.46 30.73 o -9 7 1 269.64 238.54 9.64 o -7 7 1 38.55 61.79 5.61 o -5 7 1 738.69 625.43 10.56 o -3 7 1 3722.63 4356.41 31.69 o -1 7 1 466.21 589.21 11.58 o 1 7 1 1600.98 1341.09 19.92 o 3 7 1 2074.65 2014.24 19.72 o 5 7 1 567.55 562.10 15.79 o 7 7 1 682.89 842.24 15.44 o 9 7 1 103.26 137.04 12.97 o 11 7 1 44.16 79.51 16.55 o 13 7 1 680.34 673.60 26.37 o 15 7 1 604.29 681.66 30.41 o 17 7 1 4.78 23.91 17.53 o 19 7 1 150.98 323.16 26.77 o 21 7 1 104.63 91.87 34.86 o -20 8 1 57.22 88.38 22.89 o -18 8 1 370.93 443.25 31.24 o -16 8 1 23.62 62.24 18.41 o -14 8 1 639.45 868.07 31.41 o -12 8 1 679.31 706.16 31.35 o -10 8 1 8.64 119.78 14.71 o -8 8 1 109.56 101.12 8.94 o -6 8 1 2383.41 2301.60 22.21 o -4 8 1 400.24 448.43 10.83 o -2 8 1 1642.80 1418.29 16.53 o 0 8 1 534.98 697.62 17.95 o 2 8 1 923.63 918.60 13.76 o 4 8 1 496.68 523.48 11.09 o 6 8 1 50.38 80.35 7.11 o 8 8 1 257.85 357.23 20.30 o 10 8 1 586.97 612.71 31.64 o 12 8 1 251.06 408.44 21.50 o 14 8 1 356.65 429.15 42.40 o 16 8 1 1.06 58.07 22.03 o 18 8 1 266.32 302.97 32.18 o 20 8 1 212.88 173.09 27.07 o -19 9 1 72.94 86.10 23.33 o -17 9 1 86.18 109.41 21.49 o -15 9 1 0.06 35.67 17.17 o -13 9 1 561.44 524.14 26.65 o -11 9 1 593.85 483.85 32.22 o -9 9 1 215.76 259.30 16.45 o -7 9 1 62.76 81.56 7.74 o -5 9 1 648.92 686.09 24.50 o -3 9 1 163.69 254.77 14.71 o -1 9 1 4015.89 3543.03 41.42 o 1 9 1 122.12 212.36 20.64 o 3 9 1 9.74 329.11 10.88 o 5 9 1 1017.09 979.64 15.59 o 7 9 1 948.32 958.13 28.11 o 9 9 1 551.06 558.09 23.29 o 11 9 1 1347.76 1302.25 31.99 o 13 9 1 673.79 590.58 42.50 o 15 9 1 49.62 46.76 19.01 o 17 9 1 447.68 347.42 29.80 o 19 9 1 42.10 60.26 23.29 o -18 10 1 3.36 31.71 19.86 o -16 10 1 54.76 100.29 21.65 o -14 10 1 42.83 90.43 18.63 o -12 10 1 1287.49 1058.43 30.91 o -10 10 1 4033.90 3864.70 89.41 o -8 10 1 231.11 198.47 13.54 o -6 10 1 697.32 744.42 36.69 o -4 10 1 929.24 871.16 29.01 o -2 10 1 466.31 1048.67 28.84 o 0 10 1 505.53 1741.20 36.48 o 2 10 1 4992.77 4744.24 38.58 o 4 10 1 269.74 312.78 18.40 o 6 10 1 725.18 717.60 19.79 o 8 10 1 827.96 737.58 31.63 o 10 10 1 19.62 44.17 14.74 o 12 10 1 2256.27 2009.44 79.02 o 14 10 1 1047.73 1086.92 57.50 o 16 10 1 244.58 203.75 25.48 o -17 11 1 17.52 42.98 20.72 o -15 11 1 14.10 3.88 16.86 o -13 11 1 0.20 43.01 17.05 o -11 11 1 2.68 117.24 17.05 o -9 11 1 351.19 385.84 41.76 o -7 11 1 126.70 136.82 19.46 o -5 11 1 496.78 652.55 51.78 o -3 11 1 959.52 850.43 27.04 o -1 11 1 984.28 979.24 31.95 o 1 11 1 303.89 241.51 18.75 o 3 11 1 802.32 769.16 28.95 o 5 11 1 526.97 467.89 38.63 o 7 11 1 1525.92 1343.36 31.88 o 9 11 1 35.45 28.82 15.89 o 11 11 1 951.74 1021.90 32.40 o 13 11 1 1.32 78.45 18.94 o 15 11 1 2.80 41.22 19.44 o -14 12 1 17.48 21.74 23.14 o -12 12 1 6.67 2.40 18.54 o -10 12 1 140.55 135.58 16.23 o -8 12 1 429.69 461.54 34.91 o -6 12 1 65.76 47.01 18.97 o -4 12 1 8.74 10.95 13.52 o -2 12 1 2028.05 2144.56 67.97 o 0 12 1 1836.27 1920.00 64.99 o 2 12 1 0.03 96.50 25.22 o 4 12 1 67.53 47.66 15.99 o 6 12 1 15.58 18.46 13.26 o 8 12 1 334.73 349.90 20.00 o 10 12 1 6.66 -2.22 13.57 o 12 12 1 140.47 139.83 20.27 o 14 12 1 151.30 155.26 22.77 o -11 13 1 122.01 175.38 22.76 o -9 13 1 39.73 68.48 18.28 o -7 13 1 10.74 14.92 18.11 o -5 13 1 1108.30 1031.40 59.59 o -3 13 1 304.33 391.09 25.47 o -1 13 1 384.74 277.05 80.69 o 1 13 1 91.61 108.26 88.09 o 3 13 1 403.71 463.23 67.22 o 5 13 1 1105.53 957.67 45.94 o 7 13 1 0.01 11.87 15.18 o 9 13 1 50.14 90.86 16.32 o 11 13 1 413.74 432.58 36.77 o -8 14 1 478.72 601.13 41.20 o -6 14 1 250.42 276.28 33.62 o -4 14 1 4.44 22.07 17.90 o -2 14 1 2.31 -16.81 22.86 o 2 14 1 234.70 280.64 34.72 o 4 14 1 129.40 201.49 26.53 o 6 14 1 367.36 478.10 77.51 o 8 14 1 933.54 1000.26 100.26 o -1 15 1 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