#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/93/2209300.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_2209300_Fobs loop_ _publ_author_name 'Zeng, Xiang-Chao' 'Li, Li-Hong' 'Li, Yao-Lan' 'Liu, Po-Run' _publ_section_title ; 3-[(3,4,5-Tribromo-1H-pyrrol-2-ylcarbonyl)amino]propanoic acid ; _journal_coeditor_code SG2024 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2272 _journal_page_last o2273 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 97.019 _cell_angle_beta 103.741 _cell_angle_gamma 102.156 _cell_length_a 7.0199 _cell_length_b 8.0368 _cell_length_c 11.5897 _exptl_crystal_F_000 396.00 _reflns_d_resolution_high 0.8105 _[local]_cod_data_source_file sg2024Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 03203m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 236.37 _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' 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 0 543.28 512.03 13.06 o 2 0 0 426.92 340.97 7.81 o 3 0 0 2982.99 3230.00 59.72 o 4 0 0 1469.42 1384.30 33.46 o 5 0 0 187.20 175.00 20.07 o 6 0 0 10.66 16.64 8.55 o 7 0 0 712.31 742.83 28.01 o 8 0 0 2.65 11.55 21.52 o -8 1 0 77.97 78.46 13.77 o -7 1 0 297.19 299.85 20.67 o -6 1 0 416.90 469.11 45.35 o -5 1 0 200.94 186.42 11.61 o -4 1 0 5483.70 5321.51 97.33 o -3 1 0 362.16 330.28 8.38 o -2 1 0 5738.14 5668.24 147.62 o -1 1 0 23.67 7.78 1.78 o 0 1 0 2183.84 2024.48 52.74 o 1 1 0 1912.58 1694.57 31.46 o 2 1 0 134.96 90.64 7.58 o 3 1 0 1265.23 1315.89 26.10 o 4 1 0 1247.34 1220.12 25.29 o 5 1 0 2840.62 2916.68 71.84 o 6 1 0 84.66 75.02 10.22 o 7 1 0 368.22 466.00 33.50 o -8 2 0 0.54 17.28 13.50 o -7 2 0 0.75 -6.21 10.41 o -6 2 0 1566.84 1459.76 40.88 o -5 2 0 27.71 16.31 7.99 o -4 2 0 227.52 203.41 7.95 o -3 2 0 3563.83 3645.62 85.28 o -2 2 0 26.23 72.28 5.05 o -1 2 0 11712.92 11393.65 204.64 o 0 2 0 3497.44 3773.73 68.92 o 1 2 0 30088.02 25566.67 541.40 o 2 2 0 1686.66 1547.47 37.17 o 3 2 0 60.69 81.34 19.96 o 4 2 0 474.89 459.75 12.69 o 5 2 0 1900.44 1866.01 49.12 o 6 2 0 389.16 431.01 19.70 o 7 2 0 0.05 -13.64 21.14 o -8 3 0 32.57 26.12 22.90 o -7 3 0 551.07 481.22 33.43 o -6 3 0 136.38 167.74 13.44 o -5 3 0 1636.83 1574.48 42.62 o -4 3 0 37.43 47.18 5.23 o -3 3 0 4329.51 4071.35 95.23 o -2 3 0 214.28 173.80 6.36 o -1 3 0 3277.20 3133.73 69.82 o 0 3 0 5.14 2.36 3.27 o 1 3 0 2255.38 1980.76 57.00 o 2 3 0 2042.91 1987.75 43.99 o 3 3 0 14.48 22.82 4.96 o 4 3 0 62.73 71.66 9.95 o 5 3 0 339.22 385.36 17.45 o 6 3 0 1161.35 1463.61 67.52 o 7 3 0 13.94 4.75 23.80 o -8 4 0 33.84 18.64 13.32 o -7 4 0 124.23 100.16 14.34 o -6 4 0 48.23 54.21 11.37 o -5 4 0 1429.07 1373.77 38.79 o -4 4 0 12.51 7.33 4.01 o -3 4 0 0.21 1.91 4.25 o -2 4 0 2084.91 2201.88 42.69 o -1 4 0 51.83 43.40 3.99 o 0 4 0 1669.20 1553.63 30.88 o 1 4 0 928.34 975.40 21.14 o 2 4 0 6259.69 5774.02 237.19 o 3 4 0 11.41 13.23 5.49 o 4 4 0 127.23 136.25 15.52 o 5 4 0 263.62 305.43 17.90 o 6 4 0 315.88 357.73 35.30 o -8 5 0 38.44 38.32 15.36 o -7 5 0 1.23 3.81 12.20 o -6 5 0 279.33 264.52 17.21 o -5 5 0 9.94 -0.57 5.39 o -4 5 0 2317.75 2291.80 45.96 o -3 5 0 42.43 34.88 5.39 o -2 5 0 1672.58 1649.40 44.45 o -1 5 0 450.30 466.91 16.76 o 0 5 0 1201.96 1185.09 31.59 o 1 5 0 241.41 233.07 10.74 o 2 5 0 898.48 880.54 21.19 o 3 5 0 1223.44 1186.78 54.80 o 4 5 0 65.98 65.13 8.63 o 5 5 0 73.76 65.90 20.86 o -7 6 0 70.21 56.83 21.52 o -6 6 0 111.79 100.40 20.19 o -5 6 0 54.08 42.56 15.44 o -4 6 0 759.74 885.47 28.46 o -3 6 0 47.48 42.17 10.37 o -2 6 0 15.88 32.11 12.31 o -1 6 0 767.94 816.47 59.15 o 0 6 0 1.89 1.21 7.25 o 1 6 0 1092.93 1009.83 30.53 o 2 6 0 611.21 606.43 20.73 o 3 6 0 983.99 1000.01 29.70 o 4 6 0 2.28 -0.43 15.58 o -7 7 0 11.55 12.02 21.43 o -6 7 0 46.45 72.13 20.86 o -5 7 0 40.15 41.18 18.13 o -4 7 0 29.81 34.88 12.02 o -3 7 0 1101.37 1227.78 36.50 o -2 7 0 0.25 -9.32 9.32 o -1 7 0 341.67 349.56 17.34 o 0 7 0 62.35 95.81 10.92 o 1 7 0 727.89 749.08 24.53 o 2 7 0 473.65 490.04 24.61 o 3 7 0 15.08 15.45 10.35 o 4 7 0 50.30 49.41 19.05 o -6 8 0 15.38 9.65 20.57 o -5 8 0 39.47 20.98 27.68 o -4 8 0 0.81 11.81 13.05 o -3 8 0 350.24 406.60 21.58 o -2 8 0 72.72 52.09 20.48 o -1 8 0 4.78 0.51 11.78 o 0 8 0 13.44 8.35 10.14 o 1 8 0 1.21 0.52 9.94 o 2 8 0 372.00 414.86 20.29 o 3 8 0 73.40 43.33 18.86 o -5 9 0 86.38 75.78 23.99 o -4 9 0 6.66 6.82 14.11 o -3 9 0 1.22 12.91 13.62 o -2 9 0 215.38 205.86 18.86 o -1 9 0 12.66 -10.85 11.44 o 0 9 0 2.46 7.79 11.86 o 1 9 0 22.69 37.24 12.55 o -1 -9 1 21.40 7.64 13.26 o 0 -9 1 210.89 233.09 17.11 o 1 -9 1 3.64 17.31 11.60 o 2 -9 1 18.84 24.08 12.75 o 3 -9 1 20.62 28.11 14.06 o 4 -9 1 7.47 2.16 14.59 o 5 -9 1 25.98 31.20 16.08 o -3 -8 1 1.69 -10.45 10.45 o -2 -8 1 12.89 10.12 11.69 o -1 -8 1 74.49 81.34 12.25 o 0 -8 1 139.06 131.01 13.08 o 1 -8 1 525.34 602.59 32.62 o 2 -8 1 26.77 22.05 12.09 o 3 -8 1 107.35 108.64 36.75 o 4 -8 1 38.01 45.23 13.80 o 5 -8 1 287.52 368.59 23.25 o 6 -8 1 7.23 58.11 22.38 o -4 -7 1 11.52 13.02 15.99 o -3 -7 1 371.44 407.99 18.62 o -2 -7 1 22.31 47.20 10.32 o -1 -7 1 2.89 11.15 10.81 o 0 -7 1 103.41 108.74 11.38 o 1 -7 1 1228.01 1226.68 34.91 o 2 -7 1 2.72 0.31 10.35 o 3 -7 1 0.46 -0.81 10.97 o 4 -7 1 123.48 120.81 20.00 o 5 -7 1 31.01 42.14 12.68 o 6 -7 1 69.78 77.78 20.10 o 7 -7 1 8.97 -1.90 22.14 o -4 -6 1 81.23 83.62 21.14 o -3 -6 1 1065.33 1025.63 44.38 o -2 -6 1 156.49 163.92 11.59 o -1 -6 1 193.41 181.93 15.39 o 0 -6 1 62.53 57.46 8.89 o 1 -6 1 63.45 55.68 9.47 o 2 -6 1 1666.23 1677.13 43.87 o 3 -6 1 39.33 42.37 9.65 o 4 -6 1 117.45 116.24 12.17 o 5 -6 1 289.86 303.56 17.48 o 6 -6 1 494.63 561.33 34.02 o 7 -6 1 4.54 26.28 20.29 o -5 -5 1 20.98 -8.98 14.40 o -4 -5 1 207.48 224.44 11.83 o -3 -5 1 301.27 296.78 22.78 o -2 -5 1 3698.22 3676.82 70.38 o -1 -5 1 60.47 47.18 7.10 o 0 -5 1 806.15 785.61 23.11 o 1 -5 1 138.84 116.49 18.01 o 2 -5 1 2912.26 2771.58 64.78 o 3 -5 1 27.62 37.80 7.55 o 4 -5 1 66.66 85.46 8.48 o 5 -5 1 188.69 159.72 9.84 o 6 -5 1 24.70 13.29 11.03 o 7 -5 1 121.74 132.82 15.85 o -6 -4 1 14.58 15.53 23.26 o -5 -4 1 46.90 40.62 11.65 o -4 -4 1 3023.63 3092.39 130.35 o -3 -4 1 339.79 352.59 20.30 o -2 -4 1 1455.06 1265.48 26.96 o -1 -4 1 25.63 45.32 18.33 o 0 -4 1 1319.97 1470.28 53.55 o 1 -4 1 23.90 36.22 5.80 o 2 -4 1 0.58 1.43 5.17 o 3 -4 1 4467.02 4593.27 85.27 o 4 -4 1 133.81 136.05 8.23 o 5 -4 1 384.79 369.45 12.70 o 6 -4 1 570.95 585.75 23.40 o 7 -4 1 376.02 388.39 20.98 o 8 -4 1 2.29 -7.99 13.52 o -7 -3 1 111.97 123.49 29.74 o -6 -3 1 56.72 54.36 13.18 o -5 -3 1 28.39 28.98 10.00 o -4 -3 1 1232.46 1345.72 36.36 o -3 -3 1 2525.44 2483.59 97.67 o -2 -3 1 36.85 20.68 8.44 o -1 -3 1 4544.08 4517.66 98.62 o 0 -3 1 2276.15 2062.62 90.09 o 1 -3 1 3841.54 3700.29 68.23 o 2 -3 1 25.14 25.05 3.32 o 3 -3 1 8863.23 8667.25 157.59 o 4 -3 1 72.12 74.82 8.94 o 5 -3 1 519.17 515.65 14.50 o 6 -3 1 15.94 5.19 9.65 o 7 -3 1 0.72 -2.76 10.89 o 8 -3 1 179.06 190.79 54.93 o -7 -2 1 507.11 559.48 24.63 o -6 -2 1 224.90 207.50 36.54 o -5 -2 1 43.08 38.50 8.93 o -4 -2 1 192.28 176.73 12.65 o -3 -2 1 7900.83 7496.28 232.39 o -2 -2 1 2803.66 2859.12 53.37 o -1 -2 1 2551.47 2347.49 62.02 o 0 -2 1 144.27 201.44 6.96 o 1 -2 1 7786.57 8432.05 151.83 o 2 -2 1 662.97 497.41 11.29 o 3 -2 1 239.90 247.58 7.66 o 4 -2 1 5700.66 5606.01 102.92 o 5 -2 1 371.47 374.56 11.51 o 6 -2 1 559.34 559.08 21.40 o 7 -2 1 356.08 351.73 19.72 o 8 -2 1 394.60 471.43 36.16 o -8 -1 1 3.00 -2.59 16.87 o -7 -1 1 1107.86 1260.92 38.78 o -6 -1 1 331.41 332.58 16.75 o -5 -1 1 73.88 83.94 9.69 o -4 -1 1 30.19 33.98 4.25 o -3 -1 1 2039.60 2137.54 40.48 o -2 -1 1 2613.81 2437.86 45.09 o -1 -1 1 887.19 797.64 45.98 o 0 -1 1 3010.01 3177.90 68.17 o 1 -1 1 357.15 251.99 6.03 o 2 -1 1 14014.89 14309.50 256.16 o 3 -1 1 84.39 58.02 3.97 o 4 -1 1 4308.25 4075.31 75.57 o 5 -1 1 250.22 273.90 9.85 o 6 -1 1 337.03 295.78 33.43 o 7 -1 1 109.96 103.45 23.40 o 8 -1 1 5.58 -8.60 20.24 o -8 0 1 12.62 21.07 13.09 o -7 0 1 130.58 157.87 14.45 o -6 0 1 2229.11 2234.74 78.83 o -5 0 1 337.46 316.24 16.13 o -4 0 1 56.51 69.32 4.49 o -3 0 1 794.09 689.88 14.51 o -2 0 1 25824.45 24761.76 444.31 o -1 0 1 1846.37 2144.92 49.72 o 1 0 1 2.81 68.24 6.26 o 2 0 1 5165.19 5473.88 122.76 o 3 0 1 537.42 467.78 11.13 o 4 0 1 32.79 38.24 4.36 o 5 0 1 4293.64 4244.74 113.08 o 6 0 1 44.72 61.23 13.09 o 7 0 1 3.73 10.12 19.29 o -8 1 1 317.05 383.94 27.61 o -7 1 1 4.16 1.87 14.82 o -6 1 1 2731.80 2600.92 65.59 o -5 1 1 345.02 327.50 14.55 o -4 1 1 785.81 790.14 18.78 o -3 1 1 7.64 38.90 6.77 o -2 1 1 97.42 93.33 5.69 o -1 1 1 455.85 325.92 11.39 o 0 1 1 1919.39 2383.55 130.49 o 1 1 1 2991.76 3124.88 63.05 o 2 1 1 28.49 24.64 4.11 o 3 1 1 7480.35 6816.62 214.26 o 4 1 1 302.21 254.56 8.79 o 5 1 1 836.31 839.34 26.62 o 6 1 1 221.95 229.86 14.60 o 7 1 1 45.08 11.26 20.62 o -8 2 1 297.71 282.69 19.39 o -7 2 1 130.98 165.48 14.50 o -6 2 1 62.46 61.64 16.20 o -5 2 1 2262.52 2034.50 51.94 o -4 2 1 1364.39 1338.50 27.11 o -3 2 1 137.11 104.86 5.44 o -2 2 1 302.28 265.88 9.74 o -1 2 1 55868.44 45485.53 2045.06 o 0 2 1 576.23 626.10 15.63 o 1 2 1 7.05 1.92 2.21 o 2 2 1 581.67 564.33 12.72 o 3 2 1 1428.12 1377.78 27.90 o 4 2 1 607.60 556.34 14.63 o 5 2 1 17.00 15.57 8.20 o 6 2 1 1078.73 1152.73 55.92 o 7 2 1 26.16 61.63 23.95 o -8 3 1 186.81 196.97 28.22 o -7 3 1 490.29 478.60 21.53 o -6 3 1 1.24 -9.11 13.59 o -5 3 1 2844.77 2653.72 66.01 o -4 3 1 232.06 221.18 8.69 o -3 3 1 1306.51 1250.46 25.71 o -2 3 1 1.32 7.10 3.37 o -1 3 1 315.82 283.86 10.45 o 0 3 1 1377.49 1201.82 57.92 o 1 3 1 171.42 163.48 16.66 o 2 3 1 811.48 779.04 17.46 o 3 3 1 665.24 586.43 14.93 o 4 3 1 2088.77 2050.42 41.61 o 5 3 1 328.35 334.92 17.00 o 6 3 1 221.38 303.23 30.84 o -8 4 1 3.00 -12.33 12.33 o -7 4 1 505.96 449.61 21.73 o -6 4 1 56.21 53.75 10.80 o -5 4 1 83.79 98.22 10.82 o -4 4 1 1630.07 1593.96 33.33 o -3 4 1 62.81 55.60 5.56 o -2 4 1 3324.47 3634.19 82.05 o -1 4 1 1042.90 1047.93 22.45 o 0 4 1 13678.25 12698.91 291.59 o 1 4 1 31.79 20.22 4.42 o 2 4 1 8.17 15.09 5.01 o 3 4 1 437.25 403.03 12.91 o 4 4 1 506.89 556.87 21.89 o 5 4 1 479.09 502.98 37.39 o 6 4 1 3.64 -21.76 21.76 o -8 5 1 115.56 112.77 16.92 o -7 5 1 120.99 134.85 24.26 o -6 5 1 435.66 426.54 26.75 o -5 5 1 4.36 3.44 12.57 o -4 5 1 1491.09 1431.80 45.02 o -3 5 1 1.72 8.54 8.43 o -2 5 1 1755.36 1862.40 46.04 o -1 5 1 99.10 92.48 6.50 o 0 5 1 597.49 568.64 14.86 o 1 5 1 757.05 651.01 16.54 o 2 5 1 20.92 13.85 5.20 o 3 5 1 26.24 31.56 7.18 o 4 5 1 292.26 324.82 19.13 o 5 5 1 589.00 707.05 45.14 o -7 6 1 18.86 9.69 19.91 o -6 6 1 248.90 267.50 25.80 o -5 6 1 93.93 101.82 17.91 o -4 6 1 14.59 -1.66 11.59 o -3 6 1 466.90 534.16 30.72 o -2 6 1 4.69 -4.89 8.39 o -1 6 1 1050.59 993.21 39.03 o 0 6 1 249.43 258.51 13.56 o 1 6 1 1769.83 1758.09 104.93 o 2 6 1 21.00 24.87 8.55 o 3 6 1 35.27 9.46 15.06 o 4 6 1 167.47 205.59 22.14 o -7 7 1 118.36 125.77 23.61 o -6 7 1 5.35 2.09 17.77 o -5 7 1 525.32 542.46 33.50 o -4 7 1 164.03 142.77 14.33 o -3 7 1 117.16 154.40 14.80 o -2 7 1 39.60 38.46 10.92 o -1 7 1 311.33 331.34 18.20 o 0 7 1 14.26 20.82 9.28 o 1 7 1 386.86 406.60 17.88 o 2 7 1 415.01 359.83 17.02 o 3 7 1 35.07 15.96 15.77 o -6 8 1 43.48 60.86 21.71 o -5 8 1 25.66 53.31 19.48 o -4 8 1 53.40 60.15 14.16 o -3 8 1 3.68 -3.06 11.20 o -2 8 1 180.21 215.67 16.64 o -1 8 1 15.94 14.43 10.29 o 0 8 1 274.31 302.04 17.64 o 1 8 1 88.63 96.94 12.43 o 2 8 1 181.27 212.10 23.80 o -5 9 1 3.85 3.90 21.19 o -4 9 1 138.97 186.07 18.62 o -3 9 1 15.31 4.95 22.28 o -2 9 1 68.66 72.27 14.36 o -1 9 1 5.86 -4.84 12.01 o 0 9 1 183.08 218.32 16.79 o -1 -9 2 16.03 14.07 12.13 o 0 -9 2 45.11 46.83 20.12 o 1 -9 2 156.75 193.53 16.46 o 2 -9 2 67.29 45.46 13.47 o 3 -9 2 42.47 30.21 14.86 o 4 -9 2 0.50 4.08 18.58 o 5 -9 2 66.16 90.75 27.37 o -3 -8 2 1.55 -10.87 10.87 o -2 -8 2 3.37 0.02 10.83 o -1 -8 2 694.54 787.15 36.63 o 0 -8 2 18.13 21.28 10.58 o 1 -8 2 547.62 497.75 21.73 o 2 -8 2 15.51 24.69 11.98 o 3 -8 2 120.87 118.22 14.73 o 4 -8 2 21.38 -11.35 12.23 o 5 -8 2 73.05 94.18 16.08 o 6 -8 2 20.01 27.70 21.95 o -4 -7 2 15.49 42.18 11.75 o -3 -7 2 14.78 23.44 18.89 o -2 -7 2 4.98 10.61 9.39 o -1 -7 2 1147.00 1080.16 31.27 o 0 -7 2 62.10 76.76 10.77 o 1 -7 2 23.47 30.34 10.93 o 2 -7 2 237.73 247.93 16.46 o 3 -7 2 7.39 -7.16 10.27 o 4 -7 2 43.05 79.75 21.19 o 5 -7 2 4.68 10.15 12.83 o 6 -7 2 277.35 313.21 31.07 o -5 -6 2 570.43 648.80 34.16 o -4 -6 2 19.79 15.93 9.62 o -3 -6 2 47.54 62.30 9.99 o -2 -6 2 0.64 3.41 8.04 o -1 -6 2 11.68 9.44 12.31 o 0 -6 2 3597.08 3601.87 83.08 o 1 -6 2 135.95 127.62 11.25 o 2 -6 2 1172.83 1133.08 37.61 o 3 -6 2 213.79 234.65 23.92 o 4 -6 2 1420.02 1566.49 41.82 o 5 -6 2 22.09 21.31 14.78 o 6 -6 2 48.03 85.05 20.38 o 7 -6 2 2.81 18.67 19.96 o -6 -5 2 111.20 153.66 23.00 o -4 -5 2 994.62 946.98 51.39 o -3 -5 2 259.77 264.33 13.87 o -2 -5 2 55.57 75.57 8.58 o -1 -5 2 0.93 9.39 6.26 o 0 -5 2 4862.01 4719.93 105.22 o 1 -5 2 144.00 169.92 10.75 o 2 -5 2 0.96 -6.13 9.76 o 3 -5 2 794.74 787.27 23.49 o 4 -5 2 97.72 108.48 7.80 o 5 -5 2 413.70 437.62 14.78 o 6 -5 2 110.68 106.84 14.12 o 7 -5 2 217.08 230.54 25.37 o -6 -4 2 763.99 915.22 60.34 o -5 -4 2 52.96 51.83 11.53 o -4 -4 2 1547.34 1488.55 32.52 o -3 -4 2 232.51 209.19 11.32 o -2 -4 2 152.53 166.90 8.34 o -1 -4 2 25.18 30.11 6.16 o 0 -4 2 13.96 27.22 5.37 o 1 -4 2 9567.48 9946.08 264.82 o 2 -4 2 88.53 70.24 4.88 o 3 -4 2 166.35 156.15 7.81 o 4 -4 2 1697.63 1707.33 35.05 o 5 -4 2 2016.26 1967.39 40.73 o 6 -4 2 0.09 16.68 11.29 o 7 -4 2 65.02 84.96 15.01 o -7 -3 2 3.15 9.68 29.67 o -6 -3 2 8.53 0.15 21.02 o -5 -3 2 246.12 292.64 16.72 o -4 -3 2 92.40 107.13 17.29 o -3 -3 2 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