#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:10:23 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180974 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/54/2205469.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_2205469_Fobs loop_ _publ_author_name 'Zeng, Xiang-Chao' 'Xu, Shi-Hai' 'Liu, Po-Run' 'Gu, Jian' _publ_section_title ; 3-(4-Bromo-1H-pyrrole-2-carboxamido)propanoic acid ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1076 _journal_page_last o1078 _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 115.572 _cell_angle_beta 99.093 _cell_angle_gamma 106.548 _cell_length_a 7.7683 _cell_length_b 8.4972 _cell_length_c 9.3415 _exptl_crystal_F_000 260.00 _reflns_d_resolution_high 0.7825 _cod_data_source_file cv6470Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 04223m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 125.94 _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 1433.72 1278.02 48.21 o 2 0 0 651.15 579.58 21.95 o 3 0 0 3324.89 3149.08 97.51 o 4 0 0 314.26 304.01 9.63 o 5 0 0 3.95 8.42 3.45 o 6 0 0 565.41 550.15 21.22 o 7 0 0 248.58 246.50 10.06 o 8 0 0 3.09 5.44 1.98 o 9 0 0 50.33 61.92 6.44 o -9 1 0 89.58 90.48 4.82 o -8 1 0 149.12 144.32 6.46 o -7 1 0 2.04 3.60 1.56 o -6 1 0 426.79 388.31 15.08 o -5 1 0 138.45 113.17 4.18 o -4 1 0 65.71 54.18 2.05 o -3 1 0 3619.09 3378.90 104.56 o -2 1 0 6322.24 6155.57 297.35 o -1 1 0 176.03 268.11 10.91 o 0 1 0 2199.68 2341.13 99.38 o 1 1 0 5817.26 5821.03 219.21 o 2 1 0 345.67 374.73 11.71 o 3 1 0 28.47 37.29 2.05 o 4 1 0 873.92 775.69 29.51 o 5 1 0 83.90 85.58 4.03 o 6 1 0 140.00 140.63 6.12 o 7 1 0 155.71 168.36 7.32 o 8 1 0 9.38 9.58 2.25 o -9 2 0 33.85 29.93 2.66 o -8 2 0 205.30 191.06 11.24 o -7 2 0 293.08 261.65 16.54 o -6 2 0 43.33 33.26 3.21 o -5 2 0 1505.97 1342.16 41.58 o -4 2 0 935.44 855.44 26.54 o -3 2 0 101.68 101.51 5.70 o -2 2 0 15860.71 14151.94 492.05 o -1 2 0 11202.73 11123.97 343.80 o 0 2 0 236.36 270.08 10.80 o 1 2 0 2924.70 2897.53 89.60 o 2 2 0 727.59 705.37 21.89 o 3 2 0 61.14 67.52 2.46 o 4 2 0 384.02 374.05 14.52 o 5 2 0 240.75 230.94 9.33 o 6 2 0 130.35 121.67 5.54 o 7 2 0 70.27 77.08 6.00 o 8 2 0 10.33 9.61 3.75 o -9 3 0 47.25 50.31 4.55 o -8 3 0 105.03 85.61 9.29 o -7 3 0 100.25 84.72 5.79 o -6 3 0 66.72 60.00 3.32 o -5 3 0 114.33 108.27 3.71 o -4 3 0 2691.98 2667.76 82.44 o -3 3 0 2368.10 2239.55 79.19 o -2 3 0 246.74 231.30 7.29 o -1 3 0 2818.99 2997.94 120.63 o 0 3 0 641.67 698.34 26.97 o 1 3 0 59.76 60.21 3.98 o 2 3 0 109.48 76.73 2.69 o 3 3 0 390.40 365.89 11.54 o 4 3 0 3.37 3.83 1.35 o 5 3 0 326.82 348.90 13.79 o 6 3 0 7.25 8.82 1.93 o 7 3 0 0.67 -0.93 4.16 o -9 4 0 144.80 146.44 8.97 o -8 4 0 11.12 8.25 2.55 o -7 4 0 108.06 107.54 6.75 o -6 4 0 1108.50 1096.86 34.17 o -5 4 0 150.95 140.07 4.67 o -4 4 0 1199.19 1172.93 36.73 o -3 4 0 5280.38 5028.81 209.28 o -2 4 0 341.11 349.44 10.98 o -1 4 0 89.67 97.69 3.70 o 0 4 0 617.74 587.26 18.33 o 1 4 0 259.14 243.01 9.67 o 2 4 0 185.21 184.21 5.98 o 3 4 0 206.70 201.22 6.58 o 4 4 0 136.82 133.76 5.86 o 5 4 0 9.32 12.56 3.72 o 6 4 0 8.65 13.87 4.07 o -9 5 0 51.40 57.05 5.04 o -8 5 0 28.03 27.18 3.38 o -7 5 0 9.91 11.22 1.58 o -6 5 0 311.80 343.49 13.34 o -5 5 0 941.60 901.47 28.09 o -4 5 0 58.62 59.72 3.26 o -3 5 0 300.53 286.62 9.11 o -2 5 0 874.07 870.00 31.33 o -1 5 0 0.55 1.23 1.32 o 0 5 0 13.86 13.64 1.00 o 1 5 0 164.72 153.18 5.06 o 2 5 0 10.85 14.73 1.14 o 3 5 0 132.36 121.17 8.10 o 4 5 0 34.70 35.69 4.31 o 5 5 0 2.61 5.82 3.80 o -9 6 0 0.20 -2.77 2.77 o -8 6 0 213.63 218.32 12.54 o -7 6 0 136.19 154.05 6.61 o -6 6 0 2.70 3.19 1.44 o -5 6 0 1484.62 1398.68 52.77 o -4 6 0 349.16 304.19 11.81 o -3 6 0 0.53 1.09 0.81 o -2 6 0 154.01 148.83 4.99 o -1 6 0 84.60 75.74 2.90 o 0 6 0 0.70 0.19 1.28 o 1 6 0 148.85 148.73 6.37 o 2 6 0 132.45 128.24 5.72 o 3 6 0 2.28 5.77 3.30 o 4 6 0 21.03 31.01 4.61 o -9 7 0 1.23 2.08 3.18 o -8 7 0 40.26 47.93 4.85 o -7 7 0 267.80 281.54 11.32 o -6 7 0 52.73 46.32 3.26 o -5 7 0 5.91 5.09 1.40 o -4 7 0 204.05 172.39 7.07 o -3 7 0 19.10 17.92 1.58 o -2 7 0 0.77 1.78 2.07 o -1 7 0 123.94 129.76 5.75 o 0 7 0 7.97 10.47 2.87 o 1 7 0 36.25 30.85 2.39 o 2 7 0 41.56 47.22 5.29 o 3 7 0 0.19 0.30 3.69 o -8 8 0 7.86 10.39 2.20 o -7 8 0 145.68 150.43 6.61 o -6 8 0 194.72 175.93 7.38 o -5 8 0 17.48 15.50 2.77 o -4 8 0 42.86 34.27 3.50 o -3 8 0 23.58 19.10 2.92 o -2 8 0 3.57 2.41 2.55 o -1 8 0 29.66 23.90 3.18 o 0 8 0 49.18 42.97 4.25 o 1 8 0 25.44 27.59 2.57 o 2 8 0 4.65 3.48 3.83 o -7 9 0 0.42 -0.71 2.83 o -6 9 0 30.34 28.57 3.72 o -5 9 0 8.17 5.46 2.91 o -4 9 0 0.43 -0.32 2.68 o -3 9 0 20.77 12.68 3.23 o -2 9 0 13.59 10.45 3.11 o -1 9 0 0.41 0.24 2.73 o 3 -10 1 11.97 7.76 3.06 o 4 -10 1 21.24 15.98 3.38 o 5 -10 1 0.41 -2.76 2.76 o 0 -9 1 0.08 -2.53 2.53 o 1 -9 1 47.44 45.74 4.63 o 2 -9 1 25.64 19.83 3.18 o 3 -9 1 4.13 2.38 2.55 o 4 -9 1 89.34 74.33 5.80 o 5 -9 1 20.29 14.90 2.77 o 6 -9 1 5.85 2.17 2.50 o 7 -9 1 27.99 19.93 3.20 o -2 -8 1 23.93 25.86 4.22 o -1 -8 1 49.53 47.05 5.02 o 0 -8 1 4.83 5.20 3.13 o 1 -8 1 41.31 42.90 3.02 o 2 -8 1 131.93 126.17 8.07 o 3 -8 1 12.16 12.24 2.53 o 4 -8 1 30.27 20.53 2.77 o 5 -8 1 246.54 208.61 12.32 o 6 -8 1 0.56 -2.01 2.01 o 7 -8 1 37.42 33.72 2.52 o 8 -8 1 85.72 99.16 7.16 o -4 -7 1 4.73 5.38 4.06 o -3 -7 1 40.82 45.59 4.90 o -2 -7 1 0.83 0.08 1.59 o -1 -7 1 65.14 66.51 3.57 o 0 -7 1 144.77 159.19 6.82 o 1 -7 1 32.23 32.03 7.91 o 2 -7 1 297.91 281.15 20.01 o 3 -7 1 321.99 316.11 28.18 o 4 -7 1 0.18 0.43 1.08 o 5 -7 1 139.56 114.41 7.58 o 6 -7 1 55.78 56.49 3.14 o 7 -7 1 1.38 -1.61 3.51 o 8 -7 1 25.51 32.75 3.83 o 9 -7 1 102.28 109.24 7.60 o -5 -6 1 2.09 8.93 4.15 o -4 -6 1 32.62 34.42 4.40 o -3 -6 1 81.77 82.71 6.47 o -2 -6 1 51.87 58.08 3.21 o -1 -6 1 62.86 60.65 3.16 o 0 -6 1 557.55 529.55 20.79 o 1 -6 1 237.97 242.70 7.81 o 2 -6 1 2.90 2.52 0.78 o 3 -6 1 925.48 836.46 36.35 o 4 -6 1 135.24 135.17 5.90 o 5 -6 1 12.52 10.45 1.13 o 6 -6 1 525.61 498.75 21.54 o 7 -6 1 126.85 134.50 8.25 o 8 -6 1 4.60 2.97 2.64 o 9 -6 1 184.41 169.79 10.28 o -6 -5 1 0.22 3.02 4.09 o -5 -5 1 96.94 96.44 7.58 o -4 -5 1 41.25 36.03 4.09 o -3 -5 1 102.16 100.95 5.11 o -2 -5 1 374.53 347.63 13.79 o -1 -5 1 282.46 283.27 9.00 o 0 -5 1 161.72 147.55 4.85 o 1 -5 1 1393.38 1486.03 46.05 o 2 -5 1 388.59 358.63 11.30 o 3 -5 1 215.39 189.22 6.10 o 4 -5 1 551.67 481.33 15.11 o 5 -5 1 19.52 25.58 1.46 o 6 -5 1 21.80 24.98 2.16 o 7 -5 1 235.46 233.07 10.55 o 8 -5 1 167.84 157.88 9.47 o 9 -5 1 0.47 -1.21 2.64 o -7 -4 1 49.44 50.66 5.58 o -6 -4 1 39.63 38.07 4.82 o -5 -4 1 74.35 68.82 6.02 o -4 -4 1 210.70 224.95 9.04 o -3 -4 1 1.06 3.89 0.79 o -2 -4 1 381.66 349.83 11.00 o -1 -4 1 2118.80 2221.01 68.60 o 0 -4 1 245.89 253.86 8.02 o 1 -4 1 1346.08 1388.48 43.02 o 2 -4 1 1768.37 1719.39 53.28 o 3 -4 1 30.83 29.20 1.37 o 4 -4 1 431.65 431.72 14.14 o 5 -4 1 1015.23 961.75 29.93 o 6 -4 1 182.66 164.45 6.82 o 7 -4 1 367.47 309.94 15.92 o 8 -4 1 262.91 249.63 20.19 o 9 -4 1 26.72 24.62 3.32 o -7 -3 1 30.82 28.37 4.51 o -6 -3 1 152.92 162.55 6.99 o -5 -3 1 0.26 3.45 1.37 o -4 -3 1 525.55 484.28 15.23 o -3 -3 1 962.57 978.91 30.39 o -2 -3 1 26.48 31.86 1.36 o -1 -3 1 2150.59 2170.65 66.92 o 0 -3 1 1783.24 1676.65 51.86 o 1 -3 1 0.91 2.57 0.42 o 2 -3 1 348.58 350.88 10.98 o 3 -3 1 902.39 871.50 28.79 o 4 -3 1 3.62 7.50 0.71 o 5 -3 1 229.45 204.59 6.65 o 6 -3 1 881.08 813.86 56.02 o 7 -3 1 22.48 17.54 2.39 o 8 -3 1 61.61 56.49 7.77 o 9 -3 1 22.83 19.25 2.43 o -8 -2 1 3.58 2.59 2.07 o -7 -2 1 41.66 47.46 3.20 o -6 -2 1 351.83 356.43 14.01 o -5 -2 1 45.13 47.12 2.77 o -4 -2 1 39.87 33.23 1.59 o -3 -2 1 2711.73 2717.10 84.10 o 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483.61 518.05 16.19 o -3 2 1 1396.43 1275.44 39.42 o -2 2 1 498.76 584.52 38.96 o -1 2 1 1121.10 1185.55 84.94 o 0 2 1 2159.92 2338.29 72.13 o 1 2 1 1244.92 1306.66 40.45 o 2 2 1 1191.90 1294.45 40.11 o 3 2 1 813.48 853.90 32.44 o 4 2 1 88.50 105.50 4.72 o 5 2 1 184.29 191.00 7.99 o 6 2 1 29.21 30.00 2.93 o 7 2 1 15.19 15.66 5.45 o -9 3 1 42.88 42.76 4.18 o -8 3 1 243.22 214.52 12.12 o -7 3 1 33.63 33.42 3.15 o -6 3 1 94.79 94.51 5.88 o -5 3 1 336.65 324.17 10.23 o -4 3 1 21.27 32.76 1.47 o -3 3 1 17.69 14.27 0.82 o -2 3 1 546.08 508.25 22.65 o -1 3 1 12.65 25.23 2.04 o 0 3 1 239.89 270.75 8.54 o 1 3 1 1224.90 1233.41 38.24 o 2 3 1 220.81 261.44 9.26 o 3 3 1 308.03 334.72 13.06 o 4 3 1 27.98 29.44 2.34 o 5 3 1 4.03 7.62 1.88 o 6 3 1 110.12 96.66 5.06 o -9 4 1 3.98 2.79 2.59 o -8 4 1 210.26 206.55 11.83 o -7 4 1 243.00 275.27 22.03 o -6 4 1 30.25 27.54 1.97 o -5 4 1 1069.42 1076.87 40.64 o -4 4 1 19.79 19.07 1.09 o -3 4 1 556.05 574.56 17.90 o -2 4 1 910.76 903.16 37.58 o -1 4 1 1032.47 1028.60 31.94 o 0 4 1 43.42 44.53 1.90 o 1 4 1 656.43 684.49 21.37 o 2 4 1 386.59 375.66 11.87 o 3 4 1 50.80 44.13 2.65 o 4 4 1 135.37 133.04 5.94 o 5 4 1 10.17 13.79 4.50 o 6 4 1 10.19 8.79 4.33 o -9 5 1 44.47 45.92 4.66 o -8 5 1 0.80 -2.05 2.44 o -7 5 1 230.53 263.50 16.64 o -6 5 1 29.38 35.03 2.43 o -5 5 1 8.53 12.82 1.45 o -4 5 1 272.11 256.83 10.04 o -3 5 1 10.60 6.88 1.52 o -2 5 1 0.88 1.29 0.80 o -1 5 1 973.54 967.45 30.16 o 0 5 1 308.88 320.61 10.24 o 1 5 1 61.29 55.39 2.38 o 2 5 1 103.40 101.91 3.71 o 3 5 1 0.89 1.40 3.05 o 4 5 1 11.87 4.96 3.59 o 5 5 1 22.33 29.87 4.63 o -9 6 1 52.75 60.43 5.55 o -8 6 1 33.90 38.52 2.97 o -7 6 1 113.34 136.04 6.07 o -6 6 1 105.16 116.61 5.23 o -5 6 1 20.09 18.07 1.70 o -4 6 1 358.99 345.40 13.45 o -3 6 1 541.93 449.79 17.30 o -2 6 1 45.41 43.69 2.53 o -1 6 1 150.49 156.55 5.90 o 0 6 1 205.44 189.93 6.36 o 1 6 1 13.09 12.51 1.67 o 2 6 1 50.24 49.34 5.13 o 3 6 1 37.38 39.30 4.78 o 4 6 1 18.01 18.29 4.28 o -8 7 1 6.62 11.70 2.30 o -7 7 1 6.35 8.79 1.96 o -6 7 1 93.46 99.79 4.71 o -5 7 1 13.94 15.28 3.14 o -4 7 1 12.33 13.25 1.59 o -3 7 1 140.13 117.76 5.14 o -2 7 1 207.29 168.37 10.22 o -1 7 1 23.62 23.08 2.97 o 0 7 1 112.62 105.61 7.00 o 1 7 1 0.87 -0.82 1.69 o 2 7 1 1.10 1.37 3.59 o -8 8 1 29.55 38.93 4.16 o -7 8 1 0.89 -0.05 1.99 o -6 8 1 43.17 42.00 2.96 o -5 8 1 135.75 111.50 11.62 o -4 8 1 104.66 90.43 6.66 o -3 8 1 6.15 5.68 2.73 o -2 8 1 76.00 67.36 5.52 o -1 8 1 10.58 8.49 2.91 o 0 8 1 2.71 0.81 2.44 o -6 9 1 5.48 1.45 3.12 o -5 9 1 9.72 4.31 3.23 o -4 9 1 44.56 39.26 4.49 o -3 9 1 23.18 18.54 3.60 o -2 9 1 9.10 3.77 3.12 o 1 -10 2 19.49 19.99 3.50 o 2 -10 2 20.03 16.00 3.30 o 3 -10 2 0.36 -1.27 2.61 o 4 -10 2 4.44 0.83 2.47 o 5 -10 2 45.55 32.56 3.69 o -1 -9 2 5.76 5.36 4.13 o 0 -9 2 25.15 30.97 3.90 o 1 -9 2 2.38 1.16 1.94 o 2 -9 2 59.80 58.84 4.99 o 3 -9 2 145.32 123.28 7.98 o 4 -9 2 10.44 9.08 2.49 o 5 -9 2 19.49 14.50 2.67 o 6 -9 2 51.84 45.88 4.42 o 7 -9 2 4.89 3.84 2.46 o -3 -8 2 11.25 16.16 4.16 o -2 -8 2 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7.14 o -3 4 8 7.09 8.18 2.20 o -2 -9 9 1.50 2.75 2.16 o -1 -9 9 56.26 64.88 3.96 o 0 -9 9 77.78 89.03 4.72 o 1 -9 9 1.47 3.79 2.17 o 2 -9 9 84.96 100.25 5.10 o 3 -9 9 49.67 59.69 6.41 o 4 -9 9 5.07 3.26 4.49 o -3 -8 9 72.74 70.57 5.37 o -2 -8 9 22.44 23.45 2.38 o -1 -8 9 22.88 23.58 2.26 o 0 -8 9 170.32 173.71 7.55 o 1 -8 9 70.10 76.55 4.17 o 2 -8 9 0.63 2.19 1.73 o 3 -8 9 187.26 239.31 14.97 o -4 -7 9 4.29 7.80 2.27 o -3 -7 9 39.45 37.90 3.43 o -2 -7 9 161.44 166.92 7.79 o -1 -7 9 47.57 57.18 4.46 o 0 -7 9 84.77 85.32 4.37 o 1 -7 9 218.82 227.85 9.57 o 2 -7 9 81.42 86.54 7.33 o 4 -7 9 153.51 143.90 10.25 o 5 -7 9 37.95 26.07 5.26 o -5 -6 9 55.47 50.17 3.34 o -4 -6 9 87.78 88.44 4.59 o -3 -6 9 0.06 3.29 1.91 o -2 -6 9 264.98 262.93 10.84 o -1 -6 9 305.33 310.28 12.60 o 0 -6 9 16.84 16.38 1.91 o 1 -6 9 274.84 307.41 12.52 o 2 -6 9 385.92 327.70 19.06 o 3 -6 9 87.58 73.63 6.87 o 4 -6 9 227.79 205.41 13.42 o 5 -6 9 174.53 154.91 11.43 o -6 -5 9 24.88 32.52 3.57 o -5 -5 9 5.59 3.92 2.08 o 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