#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:12:02 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180980 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/60/2206051.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_2206051_Fobs loop_ _publ_author_name 'Zeng, Xiang-Chao' 'Gu, Jian' 'Xu, Shi-Hai' 'Li, Yu-Xia' 'Liu, Po-Run' _publ_section_title ; 3-[(4-Bromo-1-methyl-1H-pyrrol-2-ylcarbonyl)amino]propanoic acid ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1805 _journal_page_last o1806 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 102.202 _cell_angle_beta 97.123 _cell_angle_gamma 108.950 _cell_length_a 7.8235 _cell_length_b 8.1535 _cell_length_c 9.2274 _exptl_crystal_F_000 276.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file rz6074Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 041341M in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 140.00 _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' 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 2087.44 2098.21 49.95 o 2 0 0 14.74 17.88 0.78 o 3 0 0 1501.43 1598.99 54.01 o 4 0 0 1495.13 1555.07 32.88 o 5 0 0 365.17 401.81 7.05 o 6 0 0 11.26 8.98 1.18 o 7 0 0 404.06 377.09 10.46 o -8 1 0 55.69 53.83 3.66 o -7 1 0 423.25 405.24 11.04 o -6 1 0 449.80 457.33 8.15 o -5 1 0 164.19 200.45 4.11 o -4 1 0 416.46 442.34 11.19 o -3 1 0 5351.60 5181.56 217.44 o -2 1 0 6423.02 6516.27 291.40 o -1 1 0 30.27 66.50 2.43 o 0 1 0 1208.55 1243.36 39.04 o 1 1 0 7652.47 8397.86 154.93 o 2 1 0 1032.70 1193.99 21.01 o 3 1 0 1015.94 1116.93 24.97 o 4 1 0 664.09 610.92 9.42 o 5 1 0 383.09 372.66 7.90 o 6 1 0 280.64 299.22 7.95 o -9 2 0 212.54 183.54 6.63 o -8 2 0 9.12 9.62 2.19 o -7 2 0 36.80 36.25 3.11 o -6 2 0 478.10 481.42 12.65 o -5 2 0 1296.08 1394.49 33.60 o -4 2 0 98.59 117.22 3.84 o -3 2 0 297.02 324.76 8.26 o -2 2 0 19598.84 19352.59 454.81 o -1 2 0 8146.08 8671.20 135.98 o 0 2 0 12.70 13.38 1.55 o 1 2 0 526.33 561.96 10.61 o 2 2 0 1187.83 1211.63 31.36 o 3 2 0 273.61 256.08 4.29 o 4 2 0 30.70 43.12 1.70 o 5 2 0 530.86 533.83 11.16 o 6 2 0 412.79 411.36 10.35 o 7 2 0 53.34 57.70 3.95 o -9 3 0 97.41 90.47 4.59 o -8 3 0 161.91 150.75 5.60 o -7 3 0 15.16 18.49 2.28 o -6 3 0 311.87 315.35 8.91 o -5 3 0 694.94 726.98 18.14 o -4 3 0 2651.12 2923.68 69.00 o -3 3 0 301.53 341.54 5.72 o -2 3 0 854.88 886.83 12.96 o -1 3 0 1654.10 1714.91 25.45 o 0 3 0 248.97 261.52 8.13 o 1 3 0 595.68 628.41 12.12 o 2 3 0 405.22 356.72 7.44 o 3 3 0 359.15 318.14 8.81 o 4 3 0 103.42 113.08 6.40 o 5 3 0 0.64 0.56 1.89 o 6 3 0 63.23 63.42 4.02 o 7 3 0 92.80 98.78 4.75 o -9 4 0 11.55 8.77 2.44 o -8 4 0 96.48 82.02 4.22 o -7 4 0 114.31 114.03 4.75 o -6 4 0 326.31 352.33 9.81 o -5 4 0 267.31 279.76 7.95 o -4 4 0 2560.07 3048.18 87.48 o -3 4 0 2180.30 2503.72 39.24 o -2 4 0 17.46 12.12 0.85 o -1 4 0 189.91 201.80 3.44 o 0 4 0 678.14 662.41 12.75 o 1 4 0 66.30 57.25 2.53 o 2 4 0 0.74 1.55 1.97 o 3 4 0 320.86 346.98 7.79 o 4 4 0 459.76 451.21 9.83 o 5 4 0 125.44 121.59 6.19 o 6 4 0 92.94 96.32 4.90 o -9 5 0 5.15 0.27 2.24 o -8 5 0 110.72 95.95 4.55 o -7 5 0 379.20 349.54 9.98 o -6 5 0 246.95 268.52 7.96 o -5 5 0 231.76 248.26 7.28 o -4 5 0 407.76 443.20 9.23 o -3 5 0 395.63 414.65 11.62 o -2 5 0 183.30 182.77 3.38 o -1 5 0 36.75 39.09 2.47 o 0 5 0 177.03 171.01 4.54 o 1 5 0 300.03 307.30 6.94 o 2 5 0 78.76 88.25 3.64 o 3 5 0 6.31 14.12 7.31 o 4 5 0 89.40 88.52 4.15 o 5 5 0 33.52 41.28 4.79 o -8 6 0 66.44 69.57 3.99 o -7 6 0 16.20 11.26 2.19 o -6 6 0 691.37 677.15 17.45 o -5 6 0 571.96 605.53 15.60 o -4 6 0 3.25 3.63 0.92 o -3 6 0 229.66 239.67 4.58 o -2 6 0 147.27 146.38 4.42 o -1 6 0 222.70 233.30 5.79 o 0 6 0 23.94 35.03 10.49 o 1 6 0 221.14 260.56 15.74 o 2 6 0 319.57 315.74 7.68 o 3 6 0 141.89 122.62 6.61 o 4 6 0 34.32 40.80 3.89 o -8 7 0 89.66 80.70 4.39 o -7 7 0 73.70 71.66 3.87 o -6 7 0 107.06 94.12 4.22 o -5 7 0 86.42 84.58 3.87 o -4 7 0 117.46 123.78 3.04 o -3 7 0 9.20 10.42 1.79 o -2 7 0 178.77 183.87 5.12 o -1 7 0 116.19 129.12 4.69 o 0 7 0 58.20 65.21 12.26 o 1 7 0 2.84 4.04 4.15 o 2 7 0 57.60 65.72 4.03 o 3 7 0 28.65 35.92 9.52 o -7 8 0 128.21 123.88 5.17 o -6 8 0 28.22 29.69 3.02 o -3 8 0 78.94 85.07 3.87 o -2 8 0 1.17 1.61 2.06 o -1 8 0 37.12 46.00 4.58 o 0 8 0 202.30 200.33 16.21 o 1 8 0 50.97 51.09 4.07 o -3 9 0 41.06 44.72 3.85 o -2 9 0 20.52 21.05 2.89 o -1 9 0 0.01 2.59 2.48 o 0 -9 1 1.99 1.71 2.49 o 1 -9 1 17.24 26.51 3.11 o 2 -9 1 93.29 93.90 4.54 o 3 -9 1 69.71 75.91 4.04 o -2 -8 1 41.04 44.66 4.17 o -1 -8 1 101.44 101.44 14.59 o 0 -8 1 68.11 77.93 4.15 o 1 -8 1 22.01 19.10 2.48 o 2 -8 1 43.76 49.24 3.22 o 3 -8 1 80.57 91.52 3.94 o 4 -8 1 29.69 37.00 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234.14 4.40 o 5 -5 1 131.87 140.68 3.12 o 6 -5 1 175.08 161.51 5.57 o 7 -5 1 64.00 58.09 3.56 o 8 -5 1 107.30 101.63 4.72 o -6 -4 1 55.60 59.49 4.21 o -5 -4 1 458.15 432.87 10.11 o -4 -4 1 136.50 146.22 4.68 o -3 -4 1 79.53 81.56 3.42 o -2 -4 1 769.81 754.94 14.78 o -1 -4 1 1095.66 1270.82 23.81 o 0 -4 1 752.17 846.81 22.84 o 1 -4 1 197.86 231.53 5.87 o 2 -4 1 2799.04 2935.25 74.57 o 3 -4 1 204.41 193.44 3.62 o 4 -4 1 23.73 18.59 1.15 o 5 -4 1 233.71 243.40 5.84 o 6 -4 1 506.36 511.74 13.45 o 7 -4 1 121.07 120.10 4.85 o 8 -4 1 11.47 6.23 2.21 o 9 -4 1 79.76 69.85 4.39 o -6 -3 1 0.37 2.18 2.09 o -5 -3 1 66.16 75.00 4.62 o -4 -3 1 899.73 880.59 17.07 o -3 -3 1 316.86 370.14 7.92 o -2 -3 1 282.84 341.69 7.20 o -1 -3 1 3471.90 3899.17 71.53 o 0 -3 1 2425.04 2352.74 65.08 o 1 -3 1 919.84 853.32 13.55 o 2 -3 1 131.95 122.08 3.24 o 3 -3 1 1101.29 1127.22 17.95 o 4 -3 1 686.98 637.76 10.48 o 5 -3 1 538.68 560.46 7.53 o 6 -3 1 181.74 198.74 4.11 o 7 -3 1 708.27 669.28 17.28 o 8 -3 1 363.57 329.72 9.71 o 9 -3 1 4.86 2.23 2.38 o -6 -2 1 334.51 333.80 8.63 o -5 -2 1 1.27 8.82 1.61 o -4 -2 1 757.22 773.27 11.70 o -3 -2 1 2607.25 2997.51 52.14 o -2 -2 1 1388.76 1560.44 24.64 o -1 -2 1 1165.75 1306.82 19.24 o 0 -2 1 12369.00 11670.34 386.54 o 1 -2 1 364.51 378.45 6.16 o 2 -2 1 70.62 63.82 1.40 o 3 -2 1 507.35 526.04 8.66 o 4 -2 1 879.26 864.31 25.06 o 5 -2 1 850.23 861.03 16.87 o 6 -2 1 208.10 194.87 4.21 o 7 -2 1 162.65 150.60 5.40 o 8 -2 1 130.18 121.41 5.12 o -6 -1 1 639.57 656.99 10.37 o -5 -1 1 302.10 308.80 5.25 o -4 -1 1 614.03 702.91 10.69 o -3 -1 1 1018.66 1102.23 16.20 o -2 -1 1 5305.67 5630.48 113.20 o -1 -1 1 82.91 96.22 2.43 o 0 -1 1 117.84 128.70 2.23 o 1 -1 1 482.94 512.94 8.23 o 2 -1 1 436.77 388.91 16.80 o 3 -1 1 3509.18 3522.54 59.82 o 4 -1 1 434.75 473.45 11.30 o 5 -1 1 885.79 879.00 14.53 o 6 -1 1 891.91 908.71 23.69 o 7 -1 1 102.75 102.87 4.42 o 8 -1 1 101.41 86.50 4.37 o -7 0 1 10.53 6.66 1.93 o -6 0 1 107.20 104.16 4.12 o -5 0 1 1745.90 1896.02 51.04 o 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18.68 o 0 2 1 4963.28 5203.76 136.54 o 1 2 1 922.76 900.95 58.19 o 2 2 1 169.76 149.55 5.29 o 3 2 1 159.14 151.01 3.32 o 4 2 1 647.73 659.96 14.96 o 5 2 1 296.32 294.77 7.83 o 6 2 1 121.24 106.12 4.49 o 7 2 1 26.72 20.33 2.77 o -9 3 1 55.63 49.46 3.97 o -8 3 1 26.88 29.02 3.37 o -7 3 1 137.38 129.60 4.97 o -6 3 1 247.80 225.61 6.67 o -5 3 1 103.41 86.30 3.46 o -4 3 1 633.44 657.72 16.30 o -2 3 1 1118.04 1180.71 17.26 o -1 3 1 242.19 252.97 4.02 o 0 3 1 81.10 108.11 2.02 o 1 3 1 1395.27 1455.22 26.75 o 2 3 1 2353.04 2544.51 46.95 o 3 3 1 113.51 105.08 3.84 o 4 3 1 259.57 235.82 9.99 o 5 3 1 99.43 94.95 4.30 o 6 3 1 49.99 51.30 3.74 o -9 4 1 36.98 32.55 3.82 o -8 4 1 234.05 247.51 7.91 o -7 4 1 16.86 17.54 2.23 o -6 4 1 433.23 388.52 10.43 o -5 4 1 930.82 890.86 21.89 o -4 4 1 5.16 6.26 1.28 o -3 4 1 1285.57 1446.45 21.21 o -2 4 1 999.66 1081.40 15.85 o -1 4 1 2439.85 2702.67 39.07 o 0 4 1 325.94 305.73 4.92 o 1 4 1 105.90 111.31 3.42 o 2 4 1 555.99 542.57 11.03 o 3 4 1 475.42 458.93 9.90 o 4 4 1 30.48 28.28 2.53 o 5 4 1 68.72 57.02 3.87 o 6 4 1 82.58 77.13 4.47 o -9 5 1 34.64 31.96 3.26 o -8 5 1 73.21 67.46 4.05 o -7 5 1 104.34 109.67 4.62 o -6 5 1 398.31 351.04 9.70 o -5 5 1 140.82 134.31 4.54 o -4 5 1 588.27 591.99 9.79 o -3 5 1 412.72 446.46 7.11 o -2 5 1 24.60 32.87 1.78 o -1 5 1 389.46 465.47 9.56 o 0 5 1 1250.40 1273.12 24.04 o 1 5 1 301.15 317.64 7.22 o 2 5 1 111.17 113.30 4.66 o 3 5 1 118.47 118.00 4.30 o 4 5 1 47.22 43.51 3.59 o 5 5 1 24.33 22.11 3.09 o -8 6 1 103.40 88.70 4.55 o -7 6 1 145.99 140.05 5.37 o -6 6 1 136.70 138.55 5.10 o -5 6 1 297.23 276.73 7.92 o -4 6 1 258.63 243.04 6.92 o -3 6 1 790.73 816.13 20.78 o -2 6 1 316.64 307.43 7.00 o -1 6 1 14.81 16.13 1.91 o 0 6 1 338.25 367.11 18.46 o 1 6 1 228.55 207.15 7.57 o 2 6 1 6.36 8.74 4.32 o 3 6 1 39.04 35.09 3.44 o 4 6 1 33.04 34.11 3.34 o -8 7 1 47.95 37.21 3.54 o -7 7 1 104.24 85.82 4.29 o -6 7 1 65.82 61.47 3.57 o -5 7 1 148.76 159.46 5.52 o -3 7 1 43.56 49.49 7.41 o -2 7 1 346.27 385.66 8.66 o 0 7 1 2.63 4.71 2.09 o 1 7 1 42.64 52.49 6.75 o 2 7 1 17.14 19.82 6.66 o -7 8 1 24.84 18.74 2.64 o -6 8 1 56.01 44.59 3.36 o -3 8 1 20.17 20.59 2.40 o 0 8 1 4.83 17.49 13.92 o 1 8 1 38.05 42.54 7.08 o -2 9 1 8.19 8.09 2.61 o 0 -9 2 6.09 5.33 2.59 o 1 -9 2 6.76 5.86 2.44 o 2 -9 2 0.53 0.27 1.99 o 3 -9 2 39.02 40.94 3.41 o 4 -9 2 160.69 189.45 6.33 o -2 -8 2 3.80 5.78 2.59 o -1 -8 2 21.89 16.41 2.79 o 0 -8 2 75.16 70.37 3.94 o 2 -8 2 50.11 53.30 3.24 o 3 -8 2 0.72 0.88 1.63 o 5 -8 2 102.02 97.79 4.35 o 6 -8 2 48.06 53.26 3.67 o 7 -8 2 3.51 1.84 2.31 o -3 -7 2 0.68 -0.03 3.37 o -2 -7 2 103.24 100.45 5.72 o -1 -7 2 74.76 81.60 4.10 o 0 -7 2 9.92 16.66 2.26 o 1 -7 2 156.57 160.39 5.09 o 2 -7 2 506.86 480.34 11.40 o 3 -7 2 310.13 291.09 8.07 o 4 -7 2 10.55 13.56 1.26 o 5 -7 2 36.55 47.74 2.13 o 6 -7 2 103.09 109.15 4.74 o 7 -7 2 103.71 97.52 4.75 o 8 -7 2 0.87 -0.96 2.28 o -4 -6 2 82.35 88.79 4.52 o -3 -6 2 28.47 25.08 8.06 o -2 -6 2 241.28 238.11 9.63 o -1 -6 2 255.87 278.11 7.45 o 0 -6 2 393.06 422.90 10.21 o 1 -6 2 52.36 41.34 2.48 o 2 -6 2 138.42 131.57 2.86 o 3 -6 2 253.50 240.27 6.22 o 4 -6 2 452.65 479.32 8.32 o 5 -6 2 78.17 69.60 2.30 o 6 -6 2 118.67 128.95 5.07 o 7 -6 2 117.60 127.47 5.28 o 8 -6 2 95.91 89.39 4.69 o -5 -5 2 0.75 2.77 2.24 o -4 -5 2 184.71 176.47 5.48 o -3 -5 2 219.08 239.63 6.30 o -2 -5 2 471.56 505.46 10.68 o -1 -5 2 416.46 458.51 10.82 o 0 -5 2 1094.39 1053.15 34.59 o 1 -5 2 1320.50 1194.03 28.63 o 2 -5 2 349.69 393.94 9.34 o 3 -5 2 52.33 60.48 1.96 o 4 -5 2 536.40 573.95 9.67 o 5 -5 2 700.23 721.27 12.97 o 6 -5 2 51.02 45.93 2.07 o 7 -5 2 90.07 93.88 4.49 o 8 -5 2 216.42 208.87 7.21 o -6 -4 2 172.70 180.69 11.84 o -5 -4 2 2.47 6.45 5.27 o -4 -4 2 178.15 175.84 5.15 o -3 -4 2 762.11 867.04 16.88 o -2 -4 2 415.12 443.60 9.32 o -1 -4 2 802.15 809.29 15.71 o 0 -4 2 355.74 308.57 7.71 o 1 -4 2 193.01 176.36 3.26 o 2 -4 2 1732.79 1798.93 28.36 o 3 -4 2 238.48 201.97 3.78 o 4 -4 2 27.14 27.34 1.48 o 5 -4 2 357.08 365.48 6.54 o 6 -4 2 538.10 528.26 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