#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/83/2008346.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_2008346_Fobs loop_ _publ_author_name 'Hempel, A.' 'Camerman, N.' 'Grierson, J.' 'Mastropaolo, D.' 'Camerman, A.' _publ_section_title ; FF-\b-D-Arabinofuranosyluracil ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 632 _journal_page_last 633 _journal_volume 55 _journal_year 1999 _space_group_IT_number 76 _symmetry_space_group_name_Hall 'P 4w' _symmetry_space_group_name_H-M 'P 41' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.9750 _cell_length_b 9.9750 _cell_length_c 10.4180 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.8522 _[local]_cod_data_source_file fg1521sup2.hkl _[local]_cod_data_source_block ara #BEGIN Tags that were not found in dictionaries: _shelx_title ' *** FF-ara-U *** P4(1) Z=4 ***' _shelx_refln_list_code 4 _shelx_f_calc_maximum 137.20 _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+1/2' '-y, x, z+1/4' 'y, -x, z+3/4' 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 0 1 0 46.51 35.64 2.02 o 1 1 0 1287.50 1351.94 60.50 o -1 2 0 2925.71 2969.72 132.85 o 0 2 0 1920.01 1772.33 106.01 o 1 2 0 18823.22 20244.55 905.73 o 2 2 0 5754.22 6174.85 276.12 o -2 3 0 202.30 266.16 12.26 o -1 3 0 408.12 410.76 18.91 o 0 3 0 3439.41 3368.46 204.63 o 1 3 0 3952.41 4242.46 189.91 o 2 3 0 11576.80 12818.64 573.22 o 3 3 0 75.62 83.02 3.92 o -3 4 0 145.32 170.81 7.98 o -2 4 0 5.30 5.40 0.50 o -1 4 0 415.97 333.88 15.38 o 0 4 0 12.24 17.51 0.72 o 1 4 0 1572.66 1558.12 69.97 o 2 4 0 116.27 107.79 5.06 o 3 4 0 1640.88 1703.91 76.50 o 4 4 0 1067.86 1162.43 53.40 o -4 5 0 817.91 811.40 37.38 o -3 5 0 247.45 258.02 12.00 o -2 5 0 33.96 27.36 1.45 o -1 5 0 18.88 16.18 0.92 o 0 5 0 24.19 27.84 1.02 o 1 5 0 709.65 745.92 34.28 o 2 5 0 609.04 638.63 29.38 o 3 5 0 1808.59 1832.25 82.72 o 4 5 0 2773.14 2892.50 129.84 o 5 5 0 1.93 0.97 0.75 o -5 6 0 211.35 200.08 9.45 o -4 6 0 33.10 38.28 2.03 o -3 6 0 235.97 252.55 11.77 o -2 6 0 287.82 300.99 13.96 o -1 6 0 55.46 50.54 2.52 o 0 6 0 8.91 8.77 0.51 o 1 6 0 90.77 99.54 4.74 o 2 6 0 458.84 497.86 23.02 o 3 6 0 212.02 220.69 10.33 o 4 6 0 194.08 180.50 8.49 o 5 6 0 1875.67 1878.96 86.38 o 6 6 0 1026.14 1009.60 46.52 o -6 7 0 579.33 560.55 25.95 o -5 7 0 1357.54 1274.79 58.68 o -4 7 0 234.18 245.72 11.51 o -3 7 0 648.27 628.31 29.06 o -2 7 0 41.66 40.29 2.12 o -1 7 0 560.72 463.53 21.47 o 0 7 0 70.50 68.31 2.39 o 1 7 0 9.49 9.08 0.80 o 2 7 0 26.42 23.68 1.41 o 3 7 0 274.34 278.42 13.01 o 4 7 0 1661.76 1628.64 74.90 o 5 7 0 5.75 7.14 0.88 o 6 7 0 145.76 161.00 7.66 o 7 7 0 4.73 4.55 0.83 o -7 8 0 2.90 2.15 0.59 o -6 8 0 65.02 55.76 2.87 o -5 8 0 0.04 1.13 0.68 o -4 8 0 12.25 14.16 1.09 o -3 8 0 490.23 445.92 20.69 o -2 8 0 16.06 14.87 1.10 o -1 8 0 60.88 62.92 3.17 o 0 8 0 153.52 135.87 4.60 o 1 8 0 81.79 78.24 3.88 o 2 8 0 583.51 570.55 26.41 o 3 8 0 14.34 14.03 1.09 o 4 8 0 125.65 130.44 6.28 o 5 8 0 401.72 420.74 19.56 o 6 8 0 122.09 116.24 5.61 o 7 8 0 13.05 12.22 0.95 o 8 8 0 1.14 1.96 0.52 o -7 9 0 13.14 13.60 0.90 o -6 9 0 0.00 0.00 756.91 o -5 9 0 148.28 134.13 6.41 o -4 9 0 557.77 536.99 24.90 o -3 9 0 215.58 224.47 10.59 o -2 9 0 135.72 142.09 6.81 o -1 9 0 1.23 1.68 0.65 o 0 9 0 2.06 4.80 0.56 o 1 9 0 35.30 38.52 2.11 o 2 9 0 684.19 706.08 32.66 o 3 9 0 346.28 375.72 17.47 o 4 9 0 10.20 12.47 1.00 o 5 9 0 24.01 25.84 1.53 o 6 9 0 46.43 49.13 2.51 o 7 9 0 97.89 90.29 4.34 o -6 10 0 1.23 1.19 0.42 o -5 10 0 0.20 0.17 0.65 o -4 10 0 104.02 95.10 4.60 o -3 10 0 49.80 49.91 2.61 o -2 10 0 5.09 4.38 0.71 o -1 10 0 151.70 165.61 7.85 o 0 10 0 262.77 274.04 9.09 o 1 10 0 124.35 120.91 5.82 o 2 10 0 28.86 30.99 1.76 o 3 10 0 147.24 136.22 6.49 o 4 10 0 0.69 0.40 0.55 o 5 10 0 75.58 72.42 3.56 o 6 10 0 111.17 109.25 5.19 o -4 11 0 27.88 28.01 1.50 o -3 11 0 44.33 39.09 2.01 o -2 11 0 27.00 31.31 1.69 o -1 11 0 19.78 24.51 1.42 o 0 11 0 231.21 251.89 8.32 o 1 11 0 89.76 87.74 4.25 o 2 11 0 2.85 2.87 0.54 o 3 11 0 52.64 52.61 2.62 o 4 11 0 14.58 13.69 0.89 o 0 1 1 270.77 239.03 11.77 o 1 1 1 821.47 842.52 37.75 o -1 2 1 4468.92 4456.02 199.33 o 0 2 1 822.81 729.14 23.11 o 1 2 1 870.31 833.15 37.36 o 2 2 1 1133.66 1159.11 52.02 o -2 3 1 677.95 692.47 31.27 o -1 3 1 1906.49 1830.82 82.01 o 0 3 1 721.05 711.99 25.42 o 1 3 1 1491.21 1388.23 62.31 o 2 3 1 5797.29 6192.72 276.97 o 3 3 1 2150.43 2304.46 103.22 o -3 4 1 780.68 774.75 35.61 o -2 4 1 980.41 952.95 43.06 o -1 4 1 1783.57 1654.03 74.28 o 0 4 1 2876.18 2697.07 85.33 o 1 4 1 51.96 54.56 2.62 o 2 4 1 777.67 750.31 34.53 o 3 4 1 67.67 68.85 3.30 o 4 4 1 11.68 9.03 0.73 o -4 5 1 335.69 342.50 15.91 o -3 5 1 860.01 845.87 38.97 o -2 5 1 441.46 476.71 22.02 o -1 5 1 392.07 405.86 18.72 o 0 5 1 218.04 198.16 6.52 o 1 5 1 77.45 73.81 3.54 o 2 5 1 919.24 936.07 43.08 o 3 5 1 26.28 27.38 1.48 o 4 5 1 465.76 524.73 24.26 o 5 5 1 163.76 151.66 7.19 o -5 6 1 15.54 16.20 1.15 o -4 6 1 107.72 110.34 5.30 o -3 6 1 28.78 28.18 1.57 o -2 6 1 192.78 187.69 8.78 o -1 6 1 21.88 24.00 1.33 o 0 6 1 21.26 16.57 1.83 o 1 6 1 21.73 21.96 1.26 o 2 6 1 13.77 13.52 0.91 o 3 6 1 73.69 77.81 3.79 o 4 6 1 85.85 90.24 4.40 o 5 6 1 186.36 179.03 8.49 o 6 6 1 303.18 308.35 14.39 o -6 7 1 148.14 150.53 7.19 o -5 7 1 30.95 34.09 1.93 o -4 7 1 155.13 143.92 6.89 o -3 7 1 12.28 12.79 0.97 o -2 7 1 25.42 30.94 1.72 o -1 7 1 349.65 326.34 15.15 o 0 7 1 240.04 230.14 7.62 o 1 7 1 76.84 84.16 4.11 o 2 7 1 35.92 36.48 1.98 o 3 7 1 359.04 355.06 16.54 o 4 7 1 388.23 400.65 18.60 o 5 7 1 95.76 94.42 4.64 o 6 7 1 124.12 126.04 6.07 o 7 7 1 66.65 66.00 3.32 o -7 8 1 28.36 27.31 1.57 o -6 8 1 83.58 80.02 3.95 o -5 8 1 15.89 16.59 1.19 o -4 8 1 113.65 109.73 5.32 o -3 8 1 300.89 294.61 13.75 o -2 8 1 179.54 175.24 8.32 o -1 8 1 97.58 83.13 4.11 o 0 8 1 128.63 125.68 4.26 o 1 8 1 351.88 353.28 16.44 o 2 8 1 133.49 136.62 6.53 o 3 8 1 2.69 4.94 0.78 o 4 8 1 356.12 361.63 16.86 o 5 8 1 9.47 8.93 0.96 o 6 8 1 326.04 301.50 14.08 o 7 8 1 90.95 85.37 4.17 o 8 8 1 36.40 34.58 1.82 o -7 9 1 8.48 9.42 0.74 o -6 9 1 5.93 5.86 0.69 o -5 9 1 120.10 112.85 5.46 o -4 9 1 48.57 46.59 2.48 o -3 9 1 28.25 30.23 1.77 o -2 9 1 179.89 168.90 8.01 o -1 9 1 11.62 13.56 1.05 o 0 9 1 40.69 37.77 1.48 o 1 9 1 24.03 25.68 1.56 o 2 9 1 140.95 143.30 6.87 o 3 9 1 92.47 91.41 4.48 o 4 9 1 250.92 257.49 12.07 o 5 9 1 95.01 89.05 4.37 o 6 9 1 0.45 1.40 0.55 o 7 9 1 16.24 17.76 1.09 o -6 10 1 1.03 1.26 0.42 o -5 10 1 16.27 17.78 1.09 o -4 10 1 79.78 73.44 3.63 o -3 10 1 77.88 78.60 3.89 o -2 10 1 136.40 143.16 6.83 o -1 10 1 23.44 30.74 1.74 o 0 10 1 44.59 47.46 1.93 o 1 10 1 213.25 209.02 9.83 o 2 10 1 4.37 5.25 0.70 o 3 10 1 6.31 6.89 0.69 o 4 10 1 49.41 47.79 2.45 o 5 10 1 3.18 3.00 0.55 o 6 10 1 24.67 22.58 1.26 o -3 11 1 3.73 4.35 0.57 o -2 11 1 17.49 18.67 1.16 o -1 11 1 122.42 123.58 5.88 o 0 11 1 15.10 13.92 0.68 o 1 11 1 11.08 14.48 0.99 o 2 11 1 31.42 29.74 1.63 o 3 11 1 6.96 7.03 0.62 o 0 1 2 1165.65 1010.32 32.01 o 1 1 2 1071.24 1114.68 49.95 o -1 2 2 777.50 774.60 34.73 o 0 2 2 2810.46 2745.45 86.83 o 1 2 2 3726.78 3848.66 172.27 o 2 2 2 1579.51 1549.57 69.55 o -2 3 2 991.29 1019.34 45.78 o -1 3 2 13.40 11.86 0.70 o 0 3 2 370.56 348.96 11.43 o 1 3 2 379.02 368.65 16.97 o 2 3 2 221.18 219.82 10.16 o 3 3 2 60.58 54.91 2.66 o -3 4 2 708.09 741.65 34.15 o -2 4 2 29.94 26.41 1.38 o -1 4 2 2959.61 2829.45 126.78 o 0 4 2 393.44 366.24 12.79 o 1 4 2 570.47 584.07 26.88 o 2 4 2 285.74 327.44 15.13 o 3 4 2 1557.42 1599.23 72.15 o 4 4 2 218.33 199.62 9.32 o -4 5 2 39.73 44.07 2.28 o -3 5 2 1235.21 1259.60 57.92 o -2 5 2 176.95 147.43 6.91 o -1 5 2 337.78 320.82 14.83 o 0 5 2 1894.85 1865.05 66.82 o 1 5 2 707.46 767.04 35.31 o 2 5 2 575.06 642.46 29.57 o 3 5 2 719.34 788.15 36.26 o 4 5 2 70.89 71.54 3.51 o 5 5 2 603.61 589.38 27.24 o -5 6 2 109.52 102.80 5.00 o -4 6 2 41.67 40.01 2.15 o -3 6 2 230.38 218.13 10.23 o -2 6 2 537.92 570.01 26.34 o -1 6 2 112.04 134.29 6.34 o 0 6 2 1290.39 1261.17 40.98 o 1 6 2 26.65 26.09 1.45 o 2 6 2 254.19 275.64 12.85 o 3 6 2 171.75 181.78 8.56 o 4 6 2 103.20 101.82 4.91 o 5 6 2 147.32 160.39 7.61 o 6 6 2 10.23 10.23 0.92 o -6 7 2 27.13 27.49 1.64 o -5 7 2 387.05 365.65 17.02 o -4 7 2 32.76 39.44 2.14 o -3 7 2 271.15 252.44 11.82 o -2 7 2 310.86 319.69 14.87 o -1 7 2 285.40 277.44 12.95 o 0 7 2 54.91 66.85 2.35 o 1 7 2 536.23 575.46 26.58 o 2 7 2 86.56 99.16 4.82 o 3 7 2 108.89 107.15 5.20 o 4 7 2 71.63 79.74 3.97 o 5 7 2 85.41 86.34 4.27 o 6 7 2 69.76 73.51 3.69 o 7 7 2 54.63 60.83 3.10 o -7 8 2 22.90 25.71 1.47 o -6 8 2 17.59 20.09 1.27 o -5 8 2 198.39 198.41 9.36 o -4 8 2 15.90 15.48 1.10 o -3 8 2 84.91 81.07 4.03 o -2 8 2 54.03 45.31 2.41 o -1 8 2 150.87 143.35 6.84 o 0 8 2 102.89 95.69 3.30 o 1 8 2 35.68 35.69 1.98 o 2 8 2 51.72 45.63 2.40 o 3 8 2 12.94 14.77 1.10 o 4 8 2 47.90 55.00 2.85 o 5 8 2 40.47 36.45 2.02 o 6 8 2 42.84 39.67 2.12 o 7 8 2 53.85 46.21 2.39 o 8 8 2 25.58 25.16 1.39 o -7 9 2 47.86 49.62 2.48 o -6 9 2 46.65 50.74 2.59 o -5 9 2 93.06 93.85 4.57 o -4 9 2 113.37 101.27 4.93 o -3 9 2 112.97 109.20 5.31 o -2 9 2 109.23 106.39 5.18 o -1 9 2 45.42 44.73 2.41 o 0 9 2 126.38 124.67 4.26 o 1 9 2 157.06 167.40 7.97 o 2 9 2 4.74 4.23 0.75 o 3 9 2 64.67 64.16 3.25 o 4 9 2 42.42 40.61 2.21 o 5 9 2 30.94 30.90 1.76 o 6 9 2 1.67 1.27 0.52 o 7 9 2 14.87 16.78 1.03 o -5 10 2 11.99 12.98 0.87 o -4 10 2 10.29 9.03 0.80 o -3 10 2 95.18 93.86 4.57 o -2 10 2 10.53 14.40 1.03 o -1 10 2 16.47 17.60 1.18 o 0 10 2 16.79 12.68 1.08 o 1 10 2 195.46 202.21 9.54 o 2 10 2 1.95 0.84 0.62 o 3 10 2 12.46 13.30 0.98 o 4 10 2 64.60 69.88 3.44 o 5 10 2 0.40 0.00 759.48 o -3 11 2 7.97 9.59 0.71 o -2 11 2 44.02 39.97 2.07 o -1 11 2 15.27 14.75 0.98 o 0 11 2 2.39 1.59 0.43 o 1 11 2 16.41 18.78 1.14 o 2 11 2 18.94 18.46 1.10 o 3 11 2 3.42 3.55 0.50 o 0 1 3 1422.82 1277.46 40.52 o 1 1 3 643.06 654.62 29.54 o -1 2 3 1491.66 1362.29 61.19 o 0 2 3 2067.33 1934.06 61.23 o 1 2 3 58.44 59.64 2.84 o 2 2 3 524.55 508.27 23.37 o -2 3 3 1137.01 1200.38 54.23 o -1 3 3 1111.73 1074.56 48.55 o 0 3 3 196.30 190.81 6.26 o 1 3 3 1950.57 2009.11 90.21 o 2 3 3 1798.27 1930.45 86.62 o 3 3 3 741.25 812.50 37.37 o -3 4 3 1983.13 2062.04 93.01 o -2 4 3 701.15 783.72 36.04 o -1 4 3 262.87 270.71 12.56 o 0 4 3 622.85 641.84 20.88 o 1 4 3 224.74 247.97 11.49 o 2 4 3 90.23 105.98 5.01 o 3 4 3 44.96 48.07 2.40 o 4 4 3 109.86 107.01 5.10 o -4 5 3 166.45 159.08 7.51 o -3 5 3 244.87 263.52 12.27 o -2 5 3 43.73 43.69 2.21 o -1 5 3 361.55 363.14 16.81 o 0 5 3 563.52 572.00 18.98 o 1 5 3 567.88 605.47 27.94 o 2 5 3 187.93 224.48 10.46 o 3 5 3 17.09 20.68 1.25 o 4 5 3 204.65 222.72 10.42 o 5 5 3 52.18 45.19 2.37 o -5 6 3 108.74 103.91 5.06 o -4 6 3 63.93 60.79 3.07 o -3 6 3 237.85 250.80 11.73 o -2 6 3 374.36 371.50 17.22 o -1 6 3 671.13 709.04 32.70 o 0 6 3 70.25 73.56 2.54 o 1 6 3 664.36 626.98 28.92 o 2 6 3 44.56 44.68 2.31 o 3 6 3 84.53 89.10 4.34 o 4 6 3 325.05 324.96 15.16 o 5 6 3 1.52 3.05 0.70 o 6 6 3 77.76 67.82 3.42 o -6 7 3 77.00 79.59 3.94 o -5 7 3 35.47 37.67 2.09 o -4 7 3 17.89 17.22 1.19 o -3 7 3 231.68 209.85 9.90 o -2 7 3 37.79 41.68 2.21 o -1 7 3 697.94 675.17 31.18 o 0 7 3 492.36 489.90 16.04 o 1 7 3 289.11 297.56 13.87 o 2 7 3 360.86 357.60 16.65 o 3 7 3 86.71 101.03 4.92 o 4 7 3 2.50 4.75 0.74 o 5 7 3 111.19 110.50 5.37 o 6 7 3 14.32 12.35 1.00 o 7 7 3 3.51 3.67 0.62 o -7 8 3 12.66 16.93 1.08 o -6 8 3 53.36 55.35 2.82 o -5 8 3 4.51 4.69 0.73 o -4 8 3 44.13 40.45 2.20 o -3 8 3 136.03 136.48 6.57 o -2 8 3 170.08 165.66 7.89 o -1 8 3 58.62 59.75 3.04 o 0 8 3 4.26 4.94 0.60 o 1 8 3 99.48 95.92 4.71 o 2 8 3 73.92 74.60 3.74 o 3 8 3 75.14 68.57 3.44 o 4 8 3 27.89 31.49 1.79 o 5 8 3 29.71 31.41 1.77 o 6 8 3 137.99 132.07 6.32 o 7 8 3 8.28 7.70 0.74 o 8 8 3 9.41 10.42 0.75 o -6 9 3 22.20 21.51 1.27 o -5 9 3 92.87 92.41 4.51 o -4 9 3 3.11 4.45 0.72 o -3 9 3 13.87 13.49 1.02 o -2 9 3 108.82 89.29 4.40 o -1 9 3 83.66 94.42 4.64 o 0 9 3 128.90 139.32 4.71 o 1 9 3 125.92 122.05 5.88 o 2 9 3 9.26 10.11 0.92 o 3 9 3 24.46 22.74 1.41 o 4 9 3 59.18 59.16 3.01 o 5 9 3 3.22 1.93 0.59 o 6 9 3 41.00 40.39 2.10 o -5 10 3 7.40 8.35 0.66 o -4 10 3 4.72 5.00 0.60 o -3 10 3 28.30 28.88 1.63 o -2 10 3 4.70 5.24 0.69 o -1 10 3 60.46 59.90 3.03 o 0 10 3 54.31 53.84 1.94 o 1 10 3 57.61 55.06 2.81 o 2 10 3 62.77 60.66 3.04 o 3 10 3 107.29 106.06 5.11 o 4 10 3 8.11 5.26 0.68 o 5 10 3 11.37 11.42 0.79 o -2 11 3 13.86 12.05 0.83 o -1 11 3 20.93 25.12 1.39 o 0 11 3 25.71 23.85 0.95 o 1 11 3 19.40 17.06 1.05 o 2 11 3 1.45 1.99 0.45 o 0 0 4 597.24 493.15 22.70 o 0 1 4 1209.81 1193.41 37.86 o 1 1 4 136.88 136.44 6.37 o -1 2 4 318.39 284.75 13.17 o 0 2 4 240.05 228.33 8.14 o 1 2 4 27.29 33.69 1.68 o 2 2 4 1730.24 1695.07 76.11 o -2 3 4 37.36 34.77 1.76 o -1 3 4 276.66 275.46 12.78 o 0 3 4 651.03 665.44 21.64 o 1 3 4 492.10 504.41 23.26 o 2 3 4 34.15 31.97 1.65 o 3 3 4 363.56 395.70 18.27 o -3 4 4 112.75 108.49 5.17 o -2 4 4 432.62 453.24 20.94 o -1 4 4 445.36 414.76 19.18 o 0 4 4 307.91 305.76 10.02 o 1 4 4 331.43 353.05 16.34 o 2 4 4 192.32 218.54 10.19 o 3 4 4 10.91 9.16 0.77 o 4 4 4 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