#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2211806.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_2211806_Fobs loop_ _publ_author_name 'Zhang, Dong-Mei' 'Tang, Qing-Gang' 'Ji, Chun-Xiang' 'Guo, Cheng' _publ_section_title ; 3,3'-(4-Bromophenylmethanediyl)bis(5-methoxy-1H-indole) ; _journal_coeditor_code EZ2055 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o81 _journal_page_last o82 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.060 _cell_angle_gamma 90.000 _cell_length_a 11.2270 _cell_length_b 10.3820 _cell_length_c 18.2460 _exptl_crystal_F_000 944.00 _reflns_d_resolution_high 0.8115 _[local]_cod_data_source_file ez2055Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' T in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 220.56 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 27874.76 26904.29 447.56 o 4 0 0 3147.25 3575.75 54.89 o 6 0 0 93.07 123.00 24.84 o 8 0 0 133.53 160.00 33.65 o 10 0 0 212.23 198.34 43.88 o 12 0 0 51.05 14.30 44.41 o 1 1 0 2020.06 2421.70 29.01 o 2 1 0 27111.69 25627.47 488.92 o 3 1 0 3.65 4.63 17.17 o 4 1 0 1824.62 1933.98 43.87 o 5 1 0 182.99 224.32 24.46 o 6 1 0 922.06 1052.04 42.48 o 7 1 0 0.81 26.36 28.81 o 8 1 0 1049.41 1116.58 49.72 o 9 1 0 3.85 8.59 35.02 o 10 1 0 268.08 216.45 41.94 o 11 1 0 38.47 74.40 40.50 o 12 1 0 28.68 34.96 43.01 o 13 1 0 10.42 35.09 41.03 o 0 2 0 48646.39 43813.54 516.19 o 1 2 0 4903.68 5348.06 46.25 o 2 2 0 19566.73 17924.02 420.93 o 3 2 0 2078.54 2207.20 44.01 o 4 2 0 260.02 228.34 24.87 o 5 2 0 4116.57 4536.62 73.14 o 6 2 0 1042.41 969.88 43.42 o 7 2 0 132.40 111.87 32.35 o 8 2 0 1.37 16.32 34.29 o 9 2 0 226.16 207.79 41.20 o 10 2 0 891.92 925.55 53.97 o 11 2 0 14.18 11.15 41.25 o 12 2 0 2.10 41.23 42.89 o 13 2 0 6.13 77.16 38.94 o 1 3 0 9.43 21.87 13.48 o 2 3 0 97.79 130.82 18.05 o 3 3 0 915.06 886.27 31.74 o 4 3 0 379.83 332.25 27.92 o 5 3 0 281.98 264.45 31.96 o 6 3 0 1089.09 949.16 45.34 o 7 3 0 86.80 121.72 36.30 o 8 3 0 2393.14 2347.44 70.69 o 9 3 0 362.33 351.13 46.79 o 10 3 0 219.32 248.40 46.10 o 11 3 0 10.27 17.50 39.86 o 12 3 0 6.05 80.23 40.27 o 13 3 0 2.81 68.39 37.44 o 0 4 0 2046.25 2008.21 39.76 o 1 4 0 25.68 60.74 17.57 o 2 4 0 3886.48 3858.99 56.49 o 3 4 0 1695.13 1629.57 43.35 o 4 4 0 2033.25 1878.64 50.62 o 5 4 0 55.32 55.07 28.02 o 6 4 0 2193.09 2089.94 61.89 o 7 4 0 428.73 425.37 39.26 o 8 4 0 132.52 170.73 38.98 o 9 4 0 20.96 50.40 38.99 o 10 4 0 11.29 108.83 41.12 o 11 4 0 9.94 1.56 41.76 o 12 4 0 8.76 47.89 40.64 o 13 4 0 2.79 30.21 38.08 o 1 5 0 557.89 518.56 28.58 o 2 5 0 430.83 444.12 30.73 o 3 5 0 357.84 344.58 31.26 o 4 5 0 354.38 415.28 34.08 o 5 5 0 117.86 98.79 30.40 o 6 5 0 383.04 324.10 38.21 o 7 5 0 73.86 42.41 39.05 o 8 5 0 372.41 325.16 44.91 o 9 5 0 22.03 35.76 40.93 o 10 5 0 0.61 4.73 41.15 o 11 5 0 9.67 4.73 44.14 o 12 5 0 7.73 41.59 41.59 o 0 6 0 631.91 594.80 33.73 o 1 6 0 1975.53 1866.19 50.85 o 2 6 0 96.40 116.96 28.86 o 3 6 0 784.55 801.27 42.20 o 4 6 0 286.05 251.43 35.84 o 5 6 0 665.56 716.37 46.08 o 6 6 0 497.33 484.21 45.27 o 7 6 0 252.46 228.16 41.09 o 8 6 0 25.87 18.77 40.83 o 9 6 0 47.88 31.97 40.69 o 10 6 0 75.16 102.33 42.07 o 11 6 0 0.02 38.98 40.19 o 12 6 0 15.54 39.43 38.92 o 1 7 0 20.16 75.76 28.87 o 2 7 0 1.54 32.01 32.01 o 3 7 0 414.97 388.10 41.12 o 4 7 0 155.38 218.31 40.12 o 5 7 0 419.81 412.47 47.22 o 6 7 0 34.43 52.84 39.85 o 7 7 0 248.96 173.49 47.77 o 8 7 0 24.83 31.13 42.09 o 9 7 0 17.70 16.30 43.73 o 10 7 0 23.35 46.48 42.80 o 11 7 0 4.21 32.00 39.37 o 0 8 0 915.54 842.30 45.96 o 1 8 0 843.70 790.53 48.42 o 2 8 0 0.16 2.74 36.52 o 3 8 0 291.74 255.80 47.03 o 4 8 0 202.24 255.68 45.97 o 5 8 0 218.62 166.39 46.14 o 6 8 0 5.48 43.56 43.56 o 7 8 0 3.77 10.34 43.22 o 8 8 0 62.00 13.64 45.03 o 9 8 0 39.22 0.00 45.60 o 10 8 0 11.39 6.34 42.49 o 1 9 0 174.50 122.17 42.28 o 2 9 0 189.08 227.68 44.02 o 3 9 0 872.38 913.41 61.53 o 4 9 0 17.27 49.02 49.02 o 5 9 0 2.88 41.58 49.64 o 6 9 0 0.46 14.61 49.43 o 7 9 0 4.72 1.75 49.12 o 8 9 0 50.72 95.57 46.46 o 9 9 0 66.84 1.71 46.57 o 0 10 0 94.65 101.01 41.32 o 1 10 0 401.33 311.01 50.67 o 2 10 0 150.69 164.37 45.01 o 3 10 0 95.72 109.33 49.61 o 4 10 0 89.91 83.12 50.69 o 5 10 0 57.43 153.17 53.12 o 6 10 0 8.21 5.70 51.27 o 7 10 0 7.44 3.80 50.30 o 8 10 0 18.40 17.90 46.43 o 1 11 0 89.74 65.80 44.49 o 2 11 0 103.83 160.05 47.88 o 3 11 0 31.19 25.20 49.64 o 4 11 0 24.50 32.18 51.87 o 5 11 0 2.03 54.41 54.41 o 6 11 0 48.04 13.48 55.54 o 7 11 0 10.65 83.47 48.43 o 0 12 0 57.55 60.72 42.77 o 1 12 0 14.85 22.75 46.12 o 2 12 0 5.52 28.56 45.13 o 3 12 0 38.71 23.05 50.65 o 4 12 0 67.29 64.41 51.60 o -13 0 1 46.88 38.52 50.38 o -11 0 1 8.23 12.21 43.76 o -9 0 1 461.19 493.46 48.53 o -7 0 1 207.49 191.51 32.40 o -5 0 1 1916.40 2080.98 48.01 o -3 0 1 15600.78 15455.01 93.10 o -1 0 1 931.11 1014.36 15.87 o 1 0 1 2013.77 2461.30 28.78 o 3 0 1 20073.86 19363.91 468.21 o 5 0 1 3424.30 3557.04 61.56 o 7 0 1 1580.46 1650.17 54.27 o 9 0 1 55.44 71.44 36.49 o 11 0 1 24.00 38.09 41.12 o 13 0 1 23.59 41.47 42.62 o -13 1 1 2.88 49.23 46.31 o -12 1 1 4.63 14.59 47.83 o -11 1 1 2.43 34.78 45.54 o -10 1 1 4.03 21.10 40.46 o -9 1 1 10.95 45.39 37.75 o -8 1 1 11.86 6.44 33.99 o -7 1 1 359.92 357.85 34.32 o -6 1 1 0.66 5.93 24.44 o -5 1 1 574.91 461.12 28.31 o -4 1 1 329.09 363.02 22.34 o -3 1 1 4091.88 3672.13 46.95 o -2 1 1 1331.40 1242.82 25.29 o -1 1 1 1187.81 1144.56 19.44 o 0 1 1 404.51 597.43 107.69 o 1 1 1 4634.09 4909.57 38.69 o 2 1 1 3046.39 3543.34 44.56 o 3 1 1 21398.59 20733.24 502.44 o 4 1 1 57.48 58.35 20.78 o 5 1 1 3731.63 4078.30 68.01 o 6 1 1 26.39 63.37 26.25 o 7 1 1 128.75 136.17 33.48 o 8 1 1 10.44 0.00 32.57 o 9 1 1 188.85 204.20 39.95 o 10 1 1 297.63 278.05 46.06 o 11 1 1 155.64 50.78 43.43 o 12 1 1 0.11 43.87 43.87 o 13 1 1 0.81 41.23 41.23 o -13 2 1 6.94 64.02 46.32 o -12 2 1 31.22 67.91 47.70 o -11 2 1 19.05 45.97 45.97 o -10 2 1 0.75 62.74 42.11 o -9 2 1 148.87 213.49 42.19 o -8 2 1 310.47 354.65 40.20 o -7 2 1 573.19 511.22 40.54 o -6 2 1 165.87 195.04 28.66 o -5 2 1 55.66 46.46 22.11 o -4 2 1 1201.86 1067.16 35.09 o -3 2 1 1225.12 1086.82 30.63 o -2 2 1 70.54 73.00 13.13 o -1 2 1 23961.00 23498.88 415.58 o 0 2 1 9561.39 10929.79 200.30 o 1 2 1 20.51 21.18 10.21 o 2 2 1 7.42 16.43 13.41 o 3 2 1 1797.26 1992.23 41.31 o 4 2 1 1621.45 1768.09 45.99 o 5 2 1 996.31 1030.81 40.58 o 6 2 1 455.20 423.99 37.38 o 7 2 1 286.78 251.50 36.36 o 8 2 1 884.83 855.25 50.68 o 9 2 1 15.63 21.93 38.81 o 10 2 1 58.82 88.11 40.90 o 11 2 1 67.57 68.40 40.60 o 12 2 1 0.35 55.40 39.62 o 13 2 1 0.90 15.16 39.03 o -13 3 1 0.47 13.07 49.91 o -12 3 1 13.25 40.08 49.14 o -11 3 1 2.81 54.57 46.92 o -10 3 1 202.07 257.69 50.46 o -9 3 1 73.50 25.62 44.65 o -8 3 1 143.04 165.84 41.02 o -7 3 1 32.79 69.60 35.55 o -6 3 1 21.58 39.58 31.10 o -5 3 1 2134.56 2120.82 55.44 o -4 3 1 156.14 121.25 25.10 o -3 3 1 4960.10 4590.09 63.32 o -2 3 1 7572.37 7767.03 74.39 o -1 3 1 6221.60 6879.00 63.70 o 0 3 1 28446.28 27625.45 761.97 o 1 3 1 7573.93 7456.37 64.37 o 2 3 1 2256.89 2128.86 39.63 o 3 3 1 2708.19 2816.40 49.96 o 4 3 1 275.91 267.15 26.16 o 5 3 1 3721.07 3602.49 69.10 o 6 3 1 136.89 55.11 31.20 o 7 3 1 345.70 298.24 39.90 o 8 3 1 10.32 58.75 35.07 o 9 3 1 97.52 85.06 41.26 o 10 3 1 1.87 45.31 38.38 o 11 3 1 4.86 38.05 44.15 o 12 3 1 54.37 39.10 43.38 o 13 3 1 11.05 28.08 40.43 o -13 4 1 7.14 43.59 54.53 o -12 4 1 61.38 133.06 56.90 o -11 4 1 61.55 12.64 54.41 o -10 4 1 101.46 76.63 57.35 o -9 4 1 2.58 59.81 47.39 o -8 4 1 35.66 27.22 45.36 o -7 4 1 452.46 543.08 46.45 o -6 4 1 2295.97 2525.00 69.53 o -5 4 1 411.63 410.21 35.86 o -4 4 1 2672.47 2751.08 60.36 o -3 4 1 52.59 44.11 24.15 o -2 4 1 360.98 392.92 27.42 o -1 4 1 1602.82 1795.82 40.16 o 0 4 1 713.88 761.32 52.28 o 1 4 1 11.58 15.14 17.18 o 2 4 1 6.37 5.81 18.34 o 3 4 1 52.99 21.80 22.02 o 4 4 1 18.98 11.54 24.28 o 5 4 1 281.88 241.27 31.20 o 6 4 1 1809.71 1660.12 56.76 o 7 4 1 26.02 28.25 33.33 o 8 4 1 407.08 420.94 44.67 o 9 4 1 960.43 936.81 55.72 o 10 4 1 231.41 210.68 44.72 o 11 4 1 42.01 72.78 44.46 o 12 4 1 21.94 21.63 41.31 o 13 4 1 1.11 7.20 36.97 o -12 5 1 0.04 55.79 58.30 o -11 5 1 2.99 44.66 56.40 o -10 5 1 34.73 30.02 55.83 o -9 5 1 73.33 151.34 51.81 o -8 5 1 1.76 29.71 47.07 o -7 5 1 27.18 58.86 42.88 o -6 5 1 255.03 312.57 45.75 o -5 5 1 80.65 73.41 34.17 o -4 5 1 2871.94 3100.11 70.86 o -3 5 1 1262.71 1414.29 48.72 o -2 5 1 2665.57 2745.03 57.68 o -1 5 1 2731.35 2835.19 53.07 o 0 5 1 950.81 984.01 24.27 o 1 5 1 88.34 77.29 23.21 o 2 5 1 1845.25 1782.27 46.84 o 3 5 1 1220.79 1234.30 42.88 o 4 5 1 259.19 243.91 31.64 o 5 5 1 15.53 0.00 31.15 o 6 5 1 390.94 408.40 39.36 o 7 5 1 357.04 433.92 43.11 o 8 5 1 133.70 37.32 42.62 o 9 5 1 98.39 79.45 41.81 o 10 5 1 52.31 0.00 40.67 o 11 5 1 0.30 1.62 40.91 o 12 5 1 14.76 25.57 41.86 o -12 6 1 9.84 40.45 61.77 o -11 6 1 5.21 39.07 63.19 o -10 6 1 176.16 193.41 65.60 o -9 6 1 0.62 23.58 52.99 o -8 6 1 206.43 306.70 55.91 o -7 6 1 9.26 83.04 46.95 o -6 6 1 1245.44 1333.10 70.29 o -5 6 1 19.74 10.55 36.16 o -4 6 1 728.60 770.34 49.50 o -3 6 1 176.84 174.61 36.50 o -2 6 1 3.97 18.23 29.32 o -1 6 1 435.04 421.37 32.73 o 0 6 1 153.18 153.82 19.95 o 1 6 1 362.52 338.70 32.89 o 2 6 1 18.73 7.38 28.20 o 3 6 1 28.13 6.93 30.26 o 4 6 1 1978.53 1997.04 61.10 o 5 6 1 304.49 281.72 39.35 o 6 6 1 550.30 467.24 46.99 o 7 6 1 49.30 39.25 38.60 o 8 6 1 559.45 540.02 49.31 o 9 6 1 137.45 36.98 44.36 o 10 6 1 97.13 46.61 43.67 o 11 6 1 73.59 79.54 38.56 o 12 6 1 2.23 57.02 37.75 o -11 7 1 6.13 43.52 62.99 o -10 7 1 39.55 43.59 61.03 o -9 7 1 22.65 6.84 60.26 o -8 7 1 6.89 21.29 52.72 o -7 7 1 33.01 83.53 51.73 o -6 7 1 959.80 1088.13 68.84 o -5 7 1 541.76 583.64 55.24 o -4 7 1 1245.88 1436.02 60.63 o -3 7 1 66.70 66.75 37.54 o -2 7 1 201.41 222.63 36.96 o -1 7 1 1.57 25.54 31.00 o 0 7 1 2781.11 2623.20 44.29 o 1 7 1 343.94 362.09 35.56 o 2 7 1 3101.31 3134.43 72.18 o 3 7 1 203.57 149.57 40.09 o 4 7 1 151.07 179.51 40.65 o 5 7 1 130.71 73.52 41.57 o 6 7 1 144.83 143.12 42.29 o 7 7 1 0.16 39.58 39.58 o 8 7 1 55.29 13.23 40.11 o 9 7 1 89.53 167.18 45.37 o 10 7 1 4.30 33.91 43.91 o 11 7 1 0.81 33.73 39.61 o -10 8 1 1.11 59.22 57.52 o -9 8 1 0.77 79.19 56.43 o -8 8 1 47.19 37.31 58.61 o -7 8 1 27.56 31.24 53.86 o -6 8 1 584.21 569.91 61.03 o -5 8 1 14.42 14.49 47.43 o -4 8 1 102.16 140.80 47.24 o -3 8 1 50.05 111.28 41.18 o -2 8 1 428.87 403.75 43.98 o -1 8 1 112.04 101.25 37.07 o 0 8 1 432.86 404.19 29.95 o 1 8 1 298.37 312.63 38.47 o 2 8 1 252.02 288.78 41.96 o 3 8 1 24.53 9.01 42.55 o 4 8 1 585.86 569.32 52.57 o 5 8 1 31.42 10.00 45.44 o 6 8 1 164.09 121.03 49.02 o 7 8 1 168.84 150.61 45.75 o 8 8 1 21.57 47.24 47.24 o 9 8 1 8.73 1.71 44.20 o 10 8 1 2.96 22.56 39.00 o -9 9 1 42.56 8.79 59.14 o -8 9 1 15.76 52.87 54.40 o -7 9 1 28.48 23.40 57.73 o -6 9 1 58.28 91.76 55.94 o -5 9 1 5.69 55.48 49.27 o -4 9 1 409.05 483.88 55.30 o -3 9 1 1.87 42.06 42.06 o -2 9 1 84.31 9.04 44.33 o -1 9 1 334.59 333.68 46.06 o 0 9 1 907.17 904.69 37.76 o 1 9 1 127.41 48.42 43.06 o 2 9 1 916.27 959.26 58.65 o 3 9 1 5.58 9.79 44.65 o 4 9 1 179.71 177.60 51.93 o 5 9 1 361.93 396.21 53.89 o 6 9 1 31.97 5.51 49.39 o 7 9 1 11.29 51.97 51.17 o 8 9 1 10.18 50.73 50.73 o 9 9 1 11.90 5.21 44.89 o -8 10 1 20.59 58.30 58.30 o -7 10 1 3.20 33.67 54.76 o -6 10 1 0.58 67.70 50.56 o -5 10 1 6.23 0.00 51.73 o -4 10 1 44.69 14.73 52.85 o -3 10 1 6.87 51.85 46.43 o -2 10 1 13.63 44.30 44.30 o -1 10 1 19.42 18.55 41.60 o 0 10 1 316.88 260.02 44.72 o 1 10 1 91.78 85.57 44.30 o 2 10 1 75.34 84.04 46.76 o 3 10 1 118.34 3.49 52.48 o 4 10 1 676.06 536.68 64.22 o 5 10 1 4.65 9.79 52.58 o 6 10 1 47.52 117.46 52.86 o 7 10 1 42.27 38.28 52.10 o 8 10 1 2.19 83.62 44.03 o -7 11 1 0.25 63.72 50.91 o -6 11 1 11.52 51.60 51.96 o -5 11 1 55.78 19.31 56.27 o -4 11 1 5.65 14.85 50.67 o -3 11 1 79.96 100.89 48.52 o -2 11 1 18.14 50.50 50.50 o -1 11 1 12.78 71.52 44.38 o 0 11 1 1.14 52.35 52.35 o 1 11 1 31.84 100.30 45.04 o 2 11 1 244.94 220.92 50.40 o 3 11 1 8.62 23.74 51.07 o 4 11 1 1.02 7.67 51.80 o 5 11 1 13.30 17.79 54.89 o 6 11 1 0.23 15.65 52.67 o 7 11 1 6.00 47.06 50.35 o -4 12 1 4.20 66.20 47.06 o -3 12 1 28.84 22.63 50.85 o -2 12 1 9.36 38.78 45.72 o -1 12 1 26.53 3.28 46.59 o 0 12 1 6.96 21.62 31.82 o 1 12 1 5.27 3.31 44.88 o 2 12 1 0.07 30.97 48.40 o 3 12 1 13.12 45.11 49.75 o 4 12 1 0.37 52.81 52.81 o -12 0 2 2.76 38.37 46.47 o -10 0 2 301.52 233.79 49.55 o -8 0 2 244.90 232.45 38.05 o -6 0 2 3889.58 3979.95 68.55 o -4 0 2 5985.40 5785.05 65.56 o -2 0 2 2821.36 3130.83 36.58 o 0 0 2 10556.96 10045.86 208.29 o 2 0 2 42504.70 39226.62 622.63 o 4 0 2 26246.36 24374.12 602.87 o 6 0 2 368.59 491.40 36.37 o 8 0 2 28.57 32.35 34.49 o 10 0 2 36.39 34.13 42.05 o 12 0 2 55.12 59.19 41.93 o -13 1 2 2.79 1.88 49.58 o -12 1 2 139.59 65.38 53.37 o -11 1 2 12.65 44.73 44.73 o -10 1 2 1329.00 1326.66 65.44 o -9 1 2 15.38 40.82 38.60 o -8 1 2 1021.29 1138.35 51.57 o -7 1 2 10.70 3.43 28.44 o -6 1 2 4376.95 4338.33 70.95 o -5 1 2 20.01 43.56 22.02 o -4 1 2 7274.78 7206.06 72.98 o -3 1 2 33.32 39.00 15.25 o -2 1 2 2383.79 2324.01 33.46 o -1 1 2 5167.63 5504.14 42.23 o 0 1 2 1710.10 1947.89 109.29 o 1 1 2 937.71 931.04 19.49 o 2 1 2 5100.97 5608.12 54.82 o 3 1 2 625.17 750.33 28.24 o 4 1 2 3954.22 4303.18 64.64 o 5 1 2 76.34 121.09 25.75 o 6 1 2 8248.51 8521.63 104.58 o 7 1 2 328.54 283.43 37.91 o 8 1 2 109.70 109.90 37.67 o 9 1 2 28.93 57.15 36.03 o 10 1 2 44.33 10.74 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