#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/36/2213651.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_2213651_Fobs loop_ _publ_author_name 'Zeng, Xiang-Chao' 'Ling, Xin' 'Zeng, Jing' 'Li, Xia' _publ_section_title ; Methyl 3-(3,4,5-tribromo-1H-pyrrol-2-ylcarboxamido)propionate ; _journal_coeditor_code AT2289 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2918 _journal_volume 63 _journal_year 2007 _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 95.341 _cell_angle_gamma 90.000 _cell_length_a 8.7032 _cell_length_b 8.6376 _cell_length_c 16.9619 _exptl_crystal_F_000 824.00 _reflns_d_resolution_high 0.8109 _[local]_cod_data_source_file at2289Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 04191m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 444.63 _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 28664.70 21367.53 1314.46 o 2 0 0 8446.26 6852.88 149.25 o 3 0 0 2864.08 3977.68 102.82 o 4 0 0 1877.24 2321.45 59.01 o 5 0 0 182.79 419.11 44.43 o 6 0 0 12043.40 11704.66 247.16 o 7 0 0 9860.97 9877.15 377.78 o 8 0 0 8450.61 8265.70 330.42 o 9 0 0 479.41 558.32 84.55 o 10 0 0 303.86 264.37 81.65 o 1 1 0 125.65 155.88 18.09 o 2 1 0 2237.95 2447.25 56.50 o 3 1 0 7303.56 7601.40 111.97 o 4 1 0 17036.50 18053.63 258.46 o 5 1 0 2552.17 2655.48 52.36 o 6 1 0 2832.68 2867.38 66.55 o 7 1 0 14872.38 15167.41 276.67 o 8 1 0 4048.62 4289.75 112.17 o 9 1 0 2.12 -31.99 57.61 o 10 1 0 6087.14 5787.78 185.91 o 0 2 0 2621.79 3884.09 98.04 o 1 2 0 1889.04 2720.72 83.02 o 2 2 0 6556.17 5372.48 124.82 o 3 2 0 72723.48 69842.77 1555.28 o 4 2 0 51941.46 52898.62 807.52 o 5 2 0 6352.74 6094.71 105.43 o 6 2 0 84.27 146.85 39.22 o 7 2 0 4.05 24.89 22.33 o 8 2 0 44.09 38.28 26.41 o 9 2 0 538.65 433.32 57.39 o 10 2 0 559.74 490.94 65.23 o 1 3 0 1735.74 1872.32 35.81 o 2 3 0 186.42 272.89 16.58 o 3 3 0 5989.01 6415.86 105.81 o 4 3 0 4103.43 4187.24 83.26 o 5 3 0 86.49 80.03 19.73 o 6 3 0 1864.68 2004.66 78.05 o 7 3 0 9305.31 9790.93 194.22 o 8 3 0 9527.66 9759.52 191.80 o 9 3 0 202.42 166.40 39.61 o 10 3 0 1598.79 1566.64 124.93 o 0 4 0 41333.75 36085.80 888.12 o 1 4 0 43746.98 40233.29 620.72 o 2 4 0 385.35 211.11 20.33 o 3 4 0 1375.57 1633.31 34.82 o 4 4 0 698.03 763.24 44.59 o 5 4 0 46.97 108.96 37.87 o 6 4 0 4205.00 4446.87 204.02 o 7 4 0 6719.30 6837.07 141.30 o 8 4 0 1123.32 1202.80 51.91 o 9 4 0 388.59 464.01 65.37 o 1 5 0 187.60 212.67 15.23 o 2 5 0 399.27 443.47 22.51 o 3 5 0 1889.32 1729.15 38.44 o 4 5 0 5607.88 5470.92 131.32 o 5 5 0 2296.78 2406.87 75.81 o 6 5 0 1265.93 1380.25 49.75 o 7 5 0 4545.13 4573.36 118.17 o 8 5 0 2744.57 2696.61 92.59 o 9 5 0 7.38 -26.30 41.30 o 0 6 0 3805.49 3653.20 133.36 o 1 6 0 68.64 72.84 24.43 o 2 6 0 1831.29 1731.35 86.29 o 3 6 0 17444.19 17161.90 441.95 o 4 6 0 9811.44 9716.52 279.39 o 5 6 0 6320.34 6270.51 153.75 o 6 6 0 304.74 420.56 44.51 o 7 6 0 13.91 14.52 38.01 o 8 6 0 120.88 113.51 45.44 o 1 7 0 65.68 53.20 22.50 o 2 7 0 95.47 126.01 26.63 o 3 7 0 421.80 541.06 40.36 o 4 7 0 530.99 637.56 63.24 o 5 7 0 5.69 -15.20 38.69 o 6 7 0 902.20 1024.45 78.18 o 7 7 0 3391.63 3589.87 240.12 o 8 7 0 2080.23 2189.91 108.97 o 0 8 0 8399.19 8000.76 238.97 o 1 8 0 3940.09 3771.49 88.91 o 2 8 0 1424.89 1370.94 79.64 o 3 8 0 180.04 163.72 33.46 o 4 8 0 74.93 52.36 41.25 o 5 8 0 74.35 136.69 41.89 o 6 8 0 442.19 600.41 57.04 o 7 8 0 814.31 873.93 67.28 o 1 9 0 152.81 97.96 49.63 o 2 9 0 802.56 917.86 76.08 o 3 9 0 601.45 675.70 81.02 o 4 9 0 729.98 709.40 158.40 o 5 9 0 291.23 345.09 76.45 o 1 10 0 126.39 99.68 53.60 o 2 10 0 48.83 197.88 63.32 o 3 10 0 751.57 939.67 87.91 o -10 1 1 2162.95 2132.77 101.01 o -9 1 1 5868.41 5951.24 184.68 o -8 1 1 180.31 154.69 38.07 o -7 1 1 1572.96 1546.79 48.03 o -6 1 1 2351.38 2295.01 49.69 o -5 1 1 2230.50 2114.35 40.72 o -4 1 1 1419.60 1301.12 27.42 o -3 1 1 7134.53 7396.08 167.16 o -2 1 1 1552.75 1569.08 62.23 o -1 1 1 167.70 600.13 29.91 o 0 1 1 2929.11 3240.69 89.75 o 1 1 1 2269.91 2425.17 52.97 o 2 1 1 2391.22 2460.24 47.86 o 3 1 1 1456.42 1531.34 30.88 o 4 1 1 2644.39 2549.74 48.28 o 5 1 1 4467.67 4280.58 80.88 o 6 1 1 3190.42 3204.77 66.09 o 7 1 1 801.85 761.40 37.64 o 8 1 1 2892.15 2896.96 86.01 o 9 1 1 1896.13 2011.79 93.53 o 10 1 1 965.53 1089.75 78.45 o -10 2 1 6.39 49.06 49.59 o -9 2 1 673.68 613.41 106.34 o -8 2 1 439.39 473.15 43.38 o -7 2 1 949.40 863.56 41.12 o -6 2 1 9.50 26.01 17.68 o -5 2 1 1617.40 1628.07 38.61 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3444.60 103.25 o 10 3 1 799.33 916.81 181.18 o -9 4 1 681.32 816.43 49.71 o -8 4 1 703.39 705.09 44.11 o -7 4 1 50.03 34.34 31.77 o -6 4 1 813.03 868.39 38.73 o -5 4 1 177.26 225.75 31.57 o -4 4 1 22.75 109.24 20.19 o -3 4 1 3048.92 2917.00 55.02 o -2 4 1 4750.84 4572.67 79.53 o -1 4 1 6440.85 6062.21 145.92 o 0 4 1 109.42 167.70 28.36 o 1 4 1 843.44 971.23 24.62 o 2 4 1 304.14 386.75 27.19 o 3 4 1 4519.96 4452.00 77.42 o 4 4 1 2010.83 1920.85 60.26 o 5 4 1 1096.84 1032.47 41.54 o 6 4 1 170.70 125.07 26.12 o 7 4 1 203.10 229.51 32.01 o 8 4 1 175.34 141.47 31.98 o 9 4 1 510.27 587.73 47.46 o -9 5 1 2170.83 2491.91 91.44 o -8 5 1 2358.98 2458.26 92.81 o -7 5 1 4.48 20.18 32.57 o -6 5 1 1.73 -15.10 24.10 o -5 5 1 19.35 -8.81 21.00 o -4 5 1 2268.75 2257.18 94.57 o -3 5 1 2944.19 2774.35 54.88 o -2 5 1 451.79 464.54 20.39 o -1 5 1 1135.21 1037.61 28.33 o 0 5 1 21.96 11.16 14.75 o 1 5 1 85.98 93.47 13.62 o 2 5 1 4.22 60.95 12.43 o 3 5 1 17.60 99.83 17.78 o 4 5 1 1510.17 1518.97 54.85 o 5 5 1 7893.80 8064.43 186.16 o 6 5 1 2704.06 2783.81 96.52 o 7 5 1 165.31 177.95 33.01 o 8 5 1 78.00 56.21 32.62 o 9 5 1 59.77 62.92 45.63 o -8 6 1 85.75 75.63 43.54 o -7 6 1 4.47 -4.34 37.59 o -6 6 1 2151.02 2286.48 79.87 o -5 6 1 3268.48 3363.59 97.56 o -4 6 1 743.12 749.82 43.17 o -3 6 1 624.09 579.97 37.18 o -2 6 1 732.58 732.53 38.50 o -1 6 1 21.67 97.35 33.05 o 0 6 1 6846.30 6245.82 124.78 o 1 6 1 6160.81 5752.58 101.46 o 2 6 1 4972.01 4906.95 98.86 o 3 6 1 10.19 83.11 25.48 o 4 6 1 812.80 844.36 45.18 o 5 6 1 19.96 -32.65 31.14 o 6 6 1 431.92 455.78 43.55 o 7 6 1 1640.96 1802.79 75.90 o 8 6 1 937.23 1018.18 91.21 o -8 7 1 202.66 277.15 52.29 o -7 7 1 2116.19 2282.13 88.03 o -6 7 1 3072.29 3504.58 151.89 o -5 7 1 762.06 952.20 56.92 o -4 7 1 8.50 12.89 29.84 o -3 7 1 279.48 367.17 34.95 o -2 7 1 4.38 -14.53 19.27 o -1 7 1 54.28 39.97 21.35 o 0 7 1 396.21 337.23 33.16 o 1 7 1 1020.22 988.22 39.85 o 2 7 1 1386.03 1338.04 59.95 o 3 7 1 931.58 935.75 46.60 o 4 7 1 74.06 97.48 35.29 o 5 7 1 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2 524.48 597.78 36.48 o 7 4 2 26.00 27.48 27.16 o 8 4 2 1326.00 1299.58 74.61 o 9 4 2 90.47 84.57 42.75 o -9 5 2 3889.03 3988.67 120.10 o -8 5 2 5117.76 5242.81 140.56 o -7 5 2 559.98 669.65 63.83 o -6 5 2 76.64 87.87 33.39 o -5 5 2 2107.48 2245.82 60.45 o -4 5 2 274.52 368.09 19.55 o -3 5 2 5.53 20.87 12.87 o -2 5 2 2615.22 2706.20 54.08 o -1 5 2 1.15 18.25 11.71 o 0 5 2 50.99 48.03 19.17 o 1 5 2 12.50 58.45 16.33 o 2 5 2 5137.67 5356.06 92.75 o 3 5 2 1092.63 1089.28 44.72 o 4 5 2 40.04 27.34 22.76 o 5 5 2 2892.49 2920.71 85.94 o 6 5 2 6085.12 6304.60 132.43 o 7 5 2 6011.99 6159.13 133.65 o 8 5 2 186.24 241.79 37.93 o 9 5 2 1055.24 1021.55 56.08 o -8 6 2 2039.43 2053.89 97.06 o -7 6 2 901.91 1013.68 59.91 o -6 6 2 377.73 349.67 45.63 o -5 6 2 621.92 577.61 44.32 o -4 6 2 19.29 16.83 26.06 o -3 6 2 4351.15 4060.98 86.48 o -2 6 2 15534.83 14675.36 238.18 o -1 6 2 19896.85 18589.58 335.47 o 0 6 2 11220.20 10181.46 219.37 o 1 6 2 91.59 80.01 22.70 o 2 6 2 2049.14 2151.12 46.88 o 3 6 2 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