#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/43/2004369.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_2004369_Fobs loop_ _publ_author_name 'Alcock, N. W.' 'Errington, W.' 'Kemp, T. J.' 'Leciejewicz, J.' _publ_section_title ; 5-Nitro-2-furancarboxylic Acid ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 188 _journal_page_last 189 _journal_volume 52 _journal_year 1996 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _exptl_crystal_F_000 640.00 _[local]_cod_data_source_file cf1029sup2.hkl _[local]_cod_data_source_block nifa #BEGIN Tags that were not found in dictionaries: _shelx_title ' NIFA in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 200.20 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 4 0 0 4577.61 4050.94 32.52 o 6 0 0 3611.74 3162.70 28.24 o 8 0 0 1945.58 1785.99 18.35 o 10 0 0 1906.04 1924.68 22.21 o 12 0 0 2540.53 2452.68 26.86 o 14 0 0 5903.21 5745.31 59.51 o 16 0 0 12.59 8.26 3.86 o 18 0 0 777.41 805.42 14.98 o 20 0 0 62.26 73.91 6.01 o 22 0 0 68.54 89.96 6.72 o 24 0 0 62.53 67.88 6.35 o 1 1 0 104.05 98.40 15.23 o 3 1 0 1455.28 1325.20 11.19 o 5 1 0 29140.34 26050.32 85.20 o 7 1 0 10108.95 9365.25 75.83 o 9 1 0 2161.38 2072.12 31.04 o 11 1 0 30.99 38.25 2.08 o 13 1 0 0.63 -0.62 2.70 o 15 1 0 183.67 162.10 4.75 o 17 1 0 16.78 20.95 4.00 o 19 1 0 370.71 356.07 7.93 o 21 1 0 614.48 621.73 10.98 o 23 1 0 1.72 3.99 4.03 o 0 2 0 6401.59 6865.22 56.23 o 2 2 0 8538.74 7859.67 62.43 o 4 2 0 6.20 1.13 1.67 o 6 2 0 4.34 6.52 2.22 o 8 2 0 378.71 351.23 7.36 o 10 2 0 982.78 998.48 14.85 o 12 2 0 4.63 4.22 2.08 o 14 2 0 290.63 272.88 8.37 o 16 2 0 127.64 129.09 6.15 o 18 2 0 2.58 0.93 3.32 o 20 2 0 413.67 389.94 12.19 o 22 2 0 137.14 155.83 8.61 o 1 3 0 2793.84 2932.45 31.13 o 3 3 0 1803.46 1847.75 22.98 o 5 3 0 906.42 856.52 13.86 o 7 3 0 7.88 5.07 2.73 o 9 3 0 65.64 51.90 3.92 o 11 3 0 138.32 127.86 5.79 o 13 3 0 10.61 7.57 3.48 o 15 3 0 1296.76 1215.98 21.20 o 17 3 0 62.71 68.16 5.91 o 19 3 0 3.64 -0.45 4.85 o 21 3 0 2.33 6.18 3.67 o 0 4 0 229.17 216.91 7.16 o 2 4 0 37.90 53.69 4.46 o 4 4 0 2203.96 2229.18 29.87 o 6 4 0 48.26 44.77 4.54 o 8 4 0 607.82 609.32 12.73 o 10 4 0 1405.56 1383.13 22.11 o 12 4 0 2.45 0.79 3.24 o 14 4 0 0.10 -0.75 3.88 o 16 4 0 45.86 58.39 5.25 o 18 4 0 88.50 75.68 6.78 o 1 5 0 354.42 393.81 10.82 o 3 5 0 283.76 307.53 10.14 o 5 5 0 545.70 502.27 12.89 o 7 5 0 3.28 3.61 3.46 o 9 5 0 307.36 281.79 9.95 o 11 5 0 93.99 82.18 6.14 o 13 5 0 3.12 2.27 5.26 o 15 5 0 21.10 13.71 4.52 o 0 6 0 545.10 567.14 15.09 o 2 6 0 139.03 155.67 8.04 o 4 6 0 235.32 247.36 10.77 o 6 6 0 1.16 -0.62 3.38 o 8 6 0 0.01 4.84 3.44 o 10 6 0 18.36 20.97 4.70 o -25 1 1 227.89 226.11 13.38 o -23 1 1 1.69 1.89 3.91 o -21 1 1 49.71 46.69 3.71 o -19 1 1 224.06 208.93 13.29 o -17 1 1 535.68 519.50 17.38 o -15 1 1 66.05 75.19 3.18 o -13 1 1 79.47 79.95 7.93 o -11 1 1 59.93 45.97 2.22 o -9 1 1 15.29 29.63 3.21 o -7 1 1 14134.26 14417.17 395.46 o -5 1 1 22535.36 21887.88 1103.67 o -3 1 1 1214.54 1153.69 47.06 o -1 1 1 45.49 35.26 3.58 o 1 1 1 532.91 528.74 15.71 o 3 1 1 17059.72 16821.61 451.52 o 5 1 1 548.89 569.51 20.53 o 7 1 1 1601.14 1461.88 77.19 o 9 1 1 2093.43 2093.79 18.37 o 11 1 1 921.57 869.24 11.44 o 13 1 1 56.31 60.57 3.20 o 15 1 1 1.45 -1.59 1.71 o 17 1 1 416.97 425.57 7.98 o 19 1 1 94.41 84.75 7.61 o 21 1 1 103.32 101.23 8.18 o 23 1 1 36.21 36.81 4.92 o -24 2 1 232.62 228.69 12.25 o -22 2 1 43.64 54.13 6.79 o -20 2 1 159.59 167.99 9.08 o -18 2 1 57.51 68.59 5.50 o -16 2 1 314.91 273.74 8.81 o -14 2 1 856.23 851.22 14.76 o -12 2 1 22.25 30.25 3.28 o -10 2 1 8661.45 8523.49 81.89 o -8 2 1 358.08 344.21 7.22 o -6 2 1 2470.88 2582.44 27.11 o -4 2 1 1114.65 929.04 12.38 o -2 2 1 348.33 306.65 5.92 o 0 2 1 16.48 24.46 1.77 o 2 2 1 733.03 681.97 10.46 o 4 2 1 1503.75 1603.52 18.34 o 6 2 1 47.82 30.74 2.65 o 8 2 1 13.50 3.60 2.13 o 10 2 1 265.70 282.58 7.51 o 12 2 1 77.16 72.39 4.91 o 14 2 1 242.95 247.76 9.20 o 16 2 1 152.57 153.53 7.60 o 18 2 1 669.22 672.85 15.34 o 20 2 1 56.50 57.22 5.79 o 22 2 1 168.22 166.69 8.86 o -21 3 1 19.12 25.32 5.74 o -19 3 1 175.34 204.70 8.62 o -17 3 1 149.99 138.53 7.17 o -15 3 1 2304.46 2141.91 29.69 o -13 3 1 99.47 82.38 5.54 o -11 3 1 1.26 3.35 2.63 o -9 3 1 500.67 492.69 10.80 o -7 3 1 127.73 129.56 4.96 o -5 3 1 118.44 128.46 4.99 o -3 3 1 4378.03 4220.66 44.71 o -1 3 1 790.99 730.14 11.95 o 1 3 1 417.82 377.72 8.24 o 3 3 1 104.53 96.64 4.27 o 5 3 1 996.94 1070.05 15.56 o 7 3 1 12.96 15.45 2.78 o 9 3 1 0.01 3.14 2.56 o 11 3 1 671.65 640.38 13.36 o 13 3 1 794.60 666.94 14.38 o 15 3 1 0.31 3.50 3.16 o 17 3 1 465.24 465.05 12.94 o 19 3 1 8.73 10.22 4.85 o 21 3 1 21.94 30.00 5.83 o -20 4 1 13.20 15.08 5.65 o -18 4 1 3.82 7.59 5.14 o -16 4 1 11.96 6.14 3.65 o -14 4 1 70.09 65.04 5.43 o -12 4 1 455.78 418.50 11.33 o -10 4 1 1229.99 1118.06 19.76 o -8 4 1 138.63 124.81 6.78 o -6 4 1 33.88 29.50 4.03 o -4 4 1 148.56 131.51 5.79 o -2 4 1 227.28 230.10 7.45 o 0 4 1 94.04 107.41 4.71 o 2 4 1 487.73 479.60 10.62 o 4 4 1 730.72 723.03 13.79 o 6 4 1 193.53 213.97 8.31 o 8 4 1 578.71 557.40 12.31 o 10 4 1 289.57 277.06 9.31 o 12 4 1 177.83 184.68 7.83 o 14 4 1 26.55 24.55 4.12 o 16 4 1 5.94 10.02 3.93 o 18 4 1 0.47 2.21 3.87 o -15 5 1 0.12 -1.92 4.78 o -13 5 1 48.47 58.21 5.75 o -11 5 1 63.19 97.38 6.96 o -9 5 1 242.91 267.41 10.02 o -7 5 1 347.98 314.84 10.47 o -5 5 1 327.90 342.45 10.82 o -3 5 1 22.65 19.31 3.81 o -1 5 1 67.08 64.70 5.38 o 1 5 1 0.02 2.75 3.55 o 3 5 1 756.60 794.58 16.40 o 5 5 1 540.89 545.28 13.09 o 7 5 1 12.21 7.93 3.45 o 9 5 1 11.32 14.61 4.49 o 11 5 1 137.73 146.94 7.94 o 13 5 1 17.11 21.83 7.63 o 15 5 1 42.76 62.05 6.28 o -10 6 1 1.39 -1.83 4.05 o -8 6 1 0.68 -1.82 3.65 o -6 6 1 3.42 4.26 3.84 o -4 6 1 82.76 80.55 6.82 o -2 6 1 26.93 23.31 5.67 o 0 6 1 378.74 360.44 8.81 o 2 6 1 23.79 33.45 5.82 o 4 6 1 3.38 9.05 4.18 o 6 6 1 1.36 6.79 4.33 o 8 6 1 6.73 -1.38 5.89 o -24 0 2 241.27 259.89 10.18 o -22 0 2 82.05 85.62 6.48 o -20 0 2 71.36 76.12 5.46 o -18 0 2 52.51 39.02 4.38 o -16 0 2 210.59 197.13 8.14 o -14 0 2 3045.66 2939.31 31.37 o -12 0 2 1231.47 1272.81 16.48 o -10 0 2 3792.79 3850.93 34.00 o -8 0 2 65.71 62.37 2.80 o -6 0 2 1765.20 1836.88 16.57 o 0 0 2 16431.39 17151.78 75.72 o 2 0 2 331.61 250.91 4.62 o 4 0 2 25.81 33.89 2.03 o 6 0 2 648.98 686.13 10.56 o 8 0 2 1976.40 2071.64 25.42 o 10 0 2 37.82 48.51 3.89 o 12 0 2 2352.75 2419.05 29.90 o 14 0 2 1971.34 1929.26 25.83 o 16 0 2 88.75 77.55 5.13 o 18 0 2 32.29 32.26 4.36 o 20 0 2 8.61 7.81 5.37 o 22 0 2 0.23 2.38 3.95 o -25 1 2 5.62 9.55 3.33 o -23 1 2 4.92 6.68 3.07 o -21 1 2 283.90 261.19 7.29 o -19 1 2 25.95 31.70 3.31 o -17 1 2 4.79 3.34 2.31 o -15 1 2 497.08 483.28 15.13 o -13 1 2 817.62 815.52 13.84 o -11 1 2 0.00 2.10 1.37 o -9 1 2 27.60 17.34 1.56 o -7 1 2 40079.70 40650.11 144.11 o -5 1 2 13549.31 14355.07 243.12 o -3 1 2 116.76 82.25 1.94 o -1 1 2 1471.07 1396.80 10.53 o 1 1 2 667.81 621.92 5.96 o 3 1 2 1613.40 1890.95 22.27 o 5 1 2 1828.79 1860.36 34.72 o 7 1 2 6024.92 6269.94 44.37 o 9 1 2 326.68 314.61 8.30 o 11 1 2 1219.70 1110.63 31.29 o 13 1 2 165.84 170.18 4.49 o 15 1 2 243.15 236.92 5.89 o 17 1 2 31.43 19.66 2.98 o 19 1 2 263.17 266.46 7.26 o 21 1 2 49.48 45.37 7.03 o -24 2 2 0.45 -0.06 4.46 o -22 2 2 720.13 769.69 16.94 o -20 2 2 143.38 149.67 8.37 o -18 2 2 1.96 1.55 2.61 o -16 2 2 10.27 9.01 2.92 o -14 2 2 6.86 16.50 3.84 o -12 2 2 8797.93 8769.37 89.84 o -10 2 2 1.69 1.42 2.47 o -8 2 2 1983.49 2085.42 23.51 o -6 2 2 886.46 868.10 12.87 o -4 2 2 3009.59 2858.69 31.68 o -2 2 2 72.15 64.08 2.88 o 0 2 2 6256.07 6642.36 82.13 o 2 2 2 4460.51 4676.08 50.17 o 4 2 2 1471.90 1498.99 19.17 o 6 2 2 1085.83 1170.79 16.27 o 8 2 2 881.59 896.82 14.48 o 10 2 2 287.61 276.99 8.54 o 12 2 2 13.92 9.55 3.89 o 14 2 2 787.63 806.50 15.66 o 16 2 2 1.46 5.99 2.90 o 18 2 2 46.86 43.26 5.13 o 20 2 2 68.28 73.02 7.69 o 22 2 2 1.18 0.06 4.09 o -23 3 2 0.19 -1.78 4.11 o -21 3 2 2.94 -0.31 5.33 o -19 3 2 223.47 207.71 8.74 o -17 3 2 48.36 63.71 5.46 o -15 3 2 4.54 0.96 3.12 o -13 3 2 6.64 5.89 3.05 o -11 3 2 263.51 238.87 7.71 o -9 3 2 433.52 400.22 9.11 o -7 3 2 1096.20 1025.70 16.07 o -5 3 2 122.37 92.50 4.22 o -3 3 2 1061.41 1137.65 16.95 o -1 3 2 343.06 344.91 7.57 o 1 3 2 17.42 14.95 2.80 o 3 3 2 2.95 1.11 1.91 o 5 3 2 275.57 287.56 7.62 o 7 3 2 617.93 605.19 12.18 o 9 3 2 54.56 67.00 4.71 o 11 3 2 23.90 31.78 4.22 o 13 3 2 811.57 808.45 15.35 o 15 3 2 353.50 329.96 10.86 o 17 3 2 22.53 18.43 4.99 o 19 3 2 2.38 -4.36 3.96 o -20 4 2 149.79 125.65 9.44 o -18 4 2 22.79 27.85 5.29 o -16 4 2 0.89 1.42 3.71 o -14 4 2 622.12 578.13 14.02 o -12 4 2 265.88 232.49 8.59 o -10 4 2 213.22 205.72 8.24 o -8 4 2 455.10 434.98 10.86 o -6 4 2 125.55 136.22 6.22 o -4 4 2 266.95 238.23 8.22 o -2 4 2 823.68 836.30 15.05 o 0 4 2 644.89 722.89 41.44 o 2 4 2 11.63 17.82 2.97 o 4 4 2 78.05 76.23 5.77 o 6 4 2 17.22 11.49 2.94 o 8 4 2 1378.46 1324.65 21.65 o 10 4 2 953.93 984.35 18.19 o 12 4 2 74.89 98.50 6.49 o 14 4 2 22.22 17.95 4.93 o 16 4 2 57.38 80.69 7.10 o 18 4 2 25.38 22.04 5.17 o -17 5 2 9.22 0.54 5.84 o -15 5 2 8.26 1.79 3.97 o -13 5 2 2.30 0.80 5.49 o -11 5 2 268.62 238.98 9.86 o -9 5 2 634.48 566.14 14.06 o -7 5 2 14.91 9.11 3.52 o -5 5 2 315.26 273.52 10.25 o -3 5 2 61.13 56.10 5.65 o -1 5 2 89.83 87.87 5.62 o 1 5 2 31.45 24.94 3.92 o 3 5 2 1036.45 1113.78 20.02 o 5 5 2 221.16 241.54 9.60 o 7 5 2 9.39 6.85 4.06 o 9 5 2 158.14 168.03 8.71 o 11 5 2 51.01 56.15 5.87 o 13 5 2 22.95 29.10 5.41 o -10 6 2 2.37 3.30 4.35 o -8 6 2 88.47 90.82 7.22 o -6 6 2 0.51 7.73 3.67 o -4 6 2 272.46 266.84 11.29 o -2 6 2 53.86 60.75 6.19 o 0 6 2 14.50 11.25 3.09 o 2 6 2 5.14 0.43 3.98 o 4 6 2 2.57 0.68 3.61 o 6 6 2 15.80 11.75 4.39 o 8 6 2 68.38 71.70 6.79 o -25 1 3 13.13 7.74 3.72 o -23 1 3 1.40 2.52 4.21 o -21 1 3 270.76 288.15 14.89 o -19 1 3 73.30 84.30 4.37 o -17 1 3 46.48 47.68 3.75 o -15 1 3 1102.03 1161.29 27.60 o -13 1 3 604.89 642.12 8.12 o -11 1 3 2125.40 2094.93 59.61 o -9 1 3 3970.44 3896.25 36.69 o -7 1 3 237.65 201.27 3.55 o -5 1 3 326.06 338.85 5.83 o -3 1 3 1226.95 1121.46 13.06 o -1 1 3 204.01 191.65 3.05 o 1 1 3 1058.69 998.93 9.29 o 3 1 3 1.18 5.09 1.12 o 5 1 3 150.77 195.02 3.82 o 7 1 3 43.28 27.03 3.75 o 9 1 3 10.93 17.99 2.17 o 11 1 3 663.59 712.54 9.28 o 13 1 3 31.84 26.70 2.75 o 15 1 3 37.66 36.61 4.82 o 17 1 3 146.37 151.87 5.86 o 19 1 3 50.27 44.19 4.42 o 21 1 3 84.47 73.64 5.19 o -24 2 3 126.56 126.43 9.09 o -22 2 3 268.26 276.47 10.15 o -20 2 3 16.45 17.45 4.13 o -18 2 3 117.41 126.24 7.06 o -16 2 3 19.46 18.95 3.67 o -14 2 3 2405.61 2389.53 28.01 o -12 2 3 375.95 378.09 8.83 o -10 2 3 6455.63 7084.34 61.70 o -8 2 3 89.53 114.60 4.56 o -6 2 3 702.42 690.01 11.14 o -4 2 3 1006.52 1049.11 14.50 o -2 2 3 472.67 534.87 8.68 o 0 2 3 2026.05 2035.71 16.19 o 2 2 3 488.95 397.73 7.84 o 4 2 3 2588.74 2576.17 29.48 o 6 2 3 107.81 108.40 4.54 o 8 2 3 515.05 470.06 10.60 o 10 2 3 998.88 982.98 16.84 o 12 2 3 64.25 56.99 4.82 o 14 2 3 306.77 296.23 9.71 o 16 2 3 71.81 74.58 5.68 o 18 2 3 235.71 200.80 9.23 o 20 2 3 40.60 27.16 7.00 o -23 3 3 2.33 -1.52 3.31 o -21 3 3 63.38 49.17 5.88 o -19 3 3 1620.96 1545.57 26.44 o -17 3 3 2047.32 1999.30 30.20 o -15 3 3 861.42 840.28 16.20 o -13 3 3 155.42 155.52 6.40 o -11 3 3 189.43 178.01 6.51 o -9 3 3 499.58 479.59 10.28 o -7 3 3 877.86 957.53 15.78 o -5 3 3 4607.48 4723.83 51.45 o -3 3 3 1112.69 1157.01 17.47 o -1 3 3 1837.01 1851.17 23.97 o 1 3 3 67.86 91.75 4.71 o 3 3 3 107.03 125.69 5.08 o 5 3 3 459.28 445.56 9.87 o 7 3 3 2043.87 2155.20 27.01 o 9 3 3 0.06 -2.39 4.28 o 11 3 3 165.11 171.98 7.17 o 13 3 3 1060.44 1048.35 19.77 o 15 3 3 2.23 1.09 5.79 o 17 3 3 161.19 147.76 8.38 o 19 3 3 34.53 24.79 6.71 o -20 4 3 7.05 17.64 5.12 o -18 4 3 42.87 21.80 6.46 o -16 4 3 65.42 61.42 6.29 o -14 4 3 247.21 240.30 8.92 o -12 4 3 11.92 3.69 2.87 o -10 4 3 737.47 737.74 15.07 o -8 4 3 100.71 91.02 5.31 o -6 4 3 44.84 48.83 4.19 o -4 4 3 2.47 1.17 3.67 o -2 4 3 8.45 8.49 2.82 o 0 4 3 272.71 282.10 6.29 o 2 4 3 221.12 247.67 9.16 o 4 4 3 744.85 807.01 15.25 o 6 4 3 743.20 755.28 15.18 o 8 4 3 1.28 2.22 3.02 o 10 4 3 263.86 251.50 9.92 o 12 4 3 44.80 52.51 5.32 o 14 4 3 75.61 63.15 6.88 o 16 4 3 16.36 12.24 5.16 o -17 5 3 5.41 2.27 4.71 o -15 5 3 20.28 15.83 4.86 o -13 5 3 0.55 4.29 3.70 o -11 5 3 80.82 86.45 7.00 o -9 5 3 3.20 4.01 4.04 o -7 5 3 1.07 1.44 3.50 o -5 5 3 17.76 18.50 4.02 o -3 5 3 83.88 75.84 5.75 o -1 5 3 35.22 32.86 5.11 o 1 5 3 63.77 60.89 6.16 o 3 5 3 49.18 34.45 5.38 o 5 5 3 125.11 116.52 6.76 o 7 5 3 58.53 41.59 5.45 o 9 5 3 6.40 3.30 4.60 o 11 5 3 1.74 2.48 4.11 o 13 5 3 0.36 -1.86 4.85 o -10 6 3 13.56 14.82 4.87 o -8 6 3 90.95 81.76 7.28 o -6 6 3 0.76 4.16 3.63 o -4 6 3 394.92 425.40 14.79 o -2 6 3 291.51 267.95 10.41 o 0 6 3 124.80 136.72 8.36 o 2 6 3 37.88 39.52 6.74 o 4 6 3 9.80 6.67 6.91 o 6 6 3 323.66 335.74 13.11 o -26 0 4 129.95 117.89 8.25 o -24 0 4 24.07 22.20 5.54 o -22 0 4 23.31 18.92 4.85 o -20 0 4 1485.31 1551.57 22.86 o -18 0 4 0.46 -3.91 3.82 o -16 0 4 1446.96 1479.53 19.17 o -14 0 4 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