#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/45/2014578.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_2014578_Fobs loop_ _publ_author_name 'Seela, Frank' 'Chittepu, Padmaja' 'He, Junlin' 'Eickmeier, Henning' _publ_section_title ; 6-Aza-2'-deoxy-2'-arabinofluorouridine, a 2'-deoxyribonucleoside with an N-sugar conformation in the solid state and in solution ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o884 _journal_page_last o886 _journal_volume 60 _journal_year 2004 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.617 _cell_angle_gamma 90.000 _cell_length_a 4.9302 _cell_length_b 10.9933 _cell_length_c 9.4360 _exptl_crystal_F_000 256.00 _reflns_d_resolution_high 0.6705 _[local]_cod_data_source_file sx1151Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' F-aza-de in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 65.81 _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+1/2, -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 0 287.16 258.02 2.58 o 2 0 0 139.29 134.42 2.44 o 3 0 0 0.68 0.56 0.07 o 4 0 0 10.84 10.01 0.45 o 5 0 0 0.47 0.52 0.14 o 6 0 0 0.42 0.29 0.15 o 7 0 0 0.49 0.46 0.18 o 1 1 0 1978.32 1796.01 24.13 o 2 1 0 11.10 10.15 0.28 o 3 1 0 66.01 58.68 1.52 o 4 1 0 16.17 15.59 0.41 o 5 1 0 162.07 153.85 3.33 o 6 1 0 38.81 39.41 1.77 o 7 1 0 1.55 1.47 0.24 o 0 2 0 4330.60 3602.42 9.89 o 1 2 0 1384.98 1291.06 34.27 o 2 2 0 20.82 22.15 0.80 o 3 2 0 9.92 12.29 0.60 o 4 2 0 136.62 141.99 4.04 o 5 2 0 9.97 9.69 0.46 o 6 2 0 23.80 25.06 1.08 o 7 2 0 0.53 0.22 0.18 o 1 3 0 2970.45 2751.18 71.28 o 2 3 0 387.00 395.86 4.74 o 3 3 0 239.78 229.33 4.35 o 4 3 0 15.22 14.96 0.59 o 5 3 0 5.83 5.33 0.21 o 6 3 0 10.69 11.83 0.39 o 7 3 0 0.64 0.62 0.20 o 0 4 0 424.67 412.80 4.10 o 1 4 0 573.09 549.42 16.90 o 2 4 0 661.13 652.51 6.49 o 3 4 0 80.91 83.03 2.76 o 4 4 0 57.53 56.81 2.66 o 5 4 0 32.60 30.62 1.35 o 6 4 0 7.20 7.75 0.30 o 7 4 0 8.37 8.89 0.34 o 1 5 0 108.06 122.36 5.27 o 2 5 0 607.11 613.71 6.75 o 3 5 0 65.39 60.81 2.49 o 4 5 0 47.77 44.88 1.71 o 5 5 0 0.43 0.84 0.14 o 6 5 0 6.35 6.29 0.27 o 0 6 0 211.75 205.63 3.66 o 1 6 0 354.72 330.76 6.13 o 2 6 0 98.06 98.78 3.00 o 3 6 0 13.55 13.70 0.56 o 4 6 0 7.25 6.98 0.36 o 5 6 0 3.25 3.42 0.19 o 6 6 0 3.26 3.81 0.24 o 1 7 0 80.43 78.19 1.83 o 2 7 0 82.63 82.86 2.93 o 3 7 0 5.44 5.25 0.18 o 4 7 0 7.60 8.45 0.35 o 5 7 0 35.88 38.18 1.59 o 6 7 0 8.12 7.99 0.33 o 0 8 0 274.79 260.22 4.98 o 1 8 0 73.09 72.90 1.90 o 2 8 0 56.62 54.26 2.56 o 3 8 0 24.48 21.94 1.00 o 4 8 0 7.02 7.52 0.28 o 5 8 0 3.75 4.22 0.23 o 6 8 0 2.60 2.85 0.25 o 1 9 0 50.92 43.22 1.34 o 2 9 0 71.13 69.45 3.08 o 3 9 0 7.49 7.55 0.40 o 4 9 0 2.17 2.49 0.18 o 5 9 0 10.00 9.00 0.56 o 6 9 0 2.60 2.90 0.25 o 0 10 0 128.15 119.64 3.97 o 1 10 0 21.41 19.87 0.67 o 2 10 0 3.93 4.12 0.34 o 3 10 0 1.45 1.27 0.15 o 4 10 0 11.26 13.36 0.62 o 5 10 0 4.42 5.44 0.33 o 1 11 0 29.85 30.17 0.88 o 2 11 0 9.27 9.49 0.37 o 3 11 0 7.61 6.45 0.30 o 4 11 0 3.78 4.13 0.26 o 5 11 0 11.80 13.23 0.68 o 0 12 0 20.34 20.72 0.96 o 1 12 0 46.91 46.60 1.22 o 2 12 0 18.61 19.83 0.96 o 3 12 0 4.61 4.68 0.24 o 4 12 0 2.36 2.46 0.22 o 1 13 0 5.07 4.68 0.17 o 2 13 0 6.29 6.75 0.27 o 3 13 0 4.75 5.04 0.27 o 4 13 0 4.73 4.81 0.29 o 0 14 0 4.42 5.61 0.27 o 1 14 0 0.12 0.13 0.11 o 2 14 0 3.95 4.06 0.25 o 3 14 0 1.04 0.52 0.21 o 1 15 0 7.75 8.33 0.24 o 2 15 0 3.25 3.19 0.27 o 0 16 0 17.60 19.78 0.74 o 1 16 0 2.31 1.96 0.17 o -7 0 1 0.00 -0.16 0.16 o -6 0 1 0.10 0.16 0.13 o -5 0 1 16.70 18.24 0.84 o -4 0 1 62.57 60.52 2.59 o -3 0 1 53.92 39.81 1.80 o -2 0 1 631.39 653.83 5.44 o -1 0 1 4001.45 4014.14 86.18 o 0 0 1 247.75 278.15 1.30 o 1 0 1 594.03 583.51 5.23 o 2 0 1 87.19 94.67 2.22 o 3 0 1 12.32 11.35 0.47 o 4 0 1 110.24 119.14 3.71 o 5 0 1 2.97 2.90 0.18 o 6 0 1 7.19 7.62 0.28 o 7 0 1 0.03 -0.15 0.16 o -7 1 1 4.28 4.87 0.27 o -6 1 1 8.49 8.01 0.20 o -5 1 1 10.08 9.52 0.44 o -4 1 1 6.22 6.32 0.19 o -3 1 1 86.04 78.80 2.12 o -2 1 1 382.20 376.63 9.88 o -1 1 1 22.44 25.21 0.90 o 0 1 1 133.44 135.64 1.12 o 1 1 1 2000.65 1935.51 20.95 o 2 1 1 156.25 179.30 4.96 o 3 1 1 35.55 33.37 0.84 o 4 1 1 94.65 94.76 2.35 o 5 1 1 94.19 90.17 3.74 o 6 1 1 1.24 1.13 0.14 o 7 1 1 2.16 2.18 0.16 o -7 2 1 4.30 4.68 0.26 o -6 2 1 11.42 10.53 0.51 o -5 2 1 6.03 5.96 0.23 o -4 2 1 43.23 40.74 1.45 o -3 2 1 13.41 12.33 0.56 o -2 2 1 170.54 169.65 2.92 o -1 2 1 1854.40 1856.50 18.12 o 0 2 1 818.63 798.77 3.07 o 1 2 1 376.81 379.59 12.63 o 2 2 1 390.27 425.07 4.94 o 3 2 1 384.00 366.37 5.56 o 4 2 1 11.11 10.34 0.43 o 5 2 1 12.16 11.28 0.62 o 6 2 1 18.35 18.08 0.90 o 7 2 1 0.12 0.01 0.19 o -7 3 1 3.27 2.12 0.25 o -6 3 1 13.31 14.83 0.68 o -5 3 1 14.22 12.65 0.65 o -4 3 1 30.43 27.71 1.08 o -3 3 1 7.61 8.58 0.40 o -2 3 1 139.20 138.14 2.84 o -1 3 1 2558.05 2449.59 30.15 o 0 3 1 114.78 106.69 2.22 o 1 3 1 746.97 760.37 27.06 o 2 3 1 316.03 333.09 4.44 o 3 3 1 184.85 195.95 4.13 o 4 3 1 112.19 108.27 3.69 o 5 3 1 14.86 14.19 0.63 o 6 3 1 3.40 3.09 0.22 o 7 3 1 0.85 0.92 0.22 o -7 4 1 1.69 1.76 0.24 o -6 4 1 29.81 30.11 1.09 o -5 4 1 3.89 3.52 0.19 o -4 4 1 61.37 55.59 1.84 o -3 4 1 8.62 8.91 0.38 o -2 4 1 172.50 189.46 3.55 o -1 4 1 1006.74 961.75 20.50 o 0 4 1 225.26 229.81 5.04 o 1 4 1 513.73 485.73 15.03 o 2 4 1 204.49 216.21 3.81 o 3 4 1 32.73 31.56 1.20 o 4 4 1 285.26 276.90 5.96 o 5 4 1 3.02 3.57 0.19 o 6 4 1 21.91 22.64 1.01 o -6 5 1 7.46 7.27 0.31 o -5 5 1 5.99 6.01 0.22 o -4 5 1 3.92 3.11 0.16 o -3 5 1 28.57 26.79 1.03 o -2 5 1 475.65 490.30 6.03 o -1 5 1 20.40 21.87 0.58 o 0 5 1 517.93 478.92 3.67 o 1 5 1 69.79 60.16 1.38 o 2 5 1 183.57 181.91 3.73 o 3 5 1 42.30 46.67 2.28 o 4 5 1 7.10 6.55 0.30 o 5 5 1 10.02 10.24 0.37 o 6 5 1 5.68 6.45 0.28 o -6 6 1 0.39 0.69 0.18 o -5 6 1 8.40 6.90 0.40 o -4 6 1 69.96 67.55 3.15 o -3 6 1 16.23 14.26 0.56 o -2 6 1 453.81 426.40 5.95 o -1 6 1 49.38 52.20 1.38 o 0 6 1 38.73 34.72 1.11 o 1 6 1 97.60 97.37 1.87 o 2 6 1 6.53 4.70 0.18 o 3 6 1 11.80 11.04 0.48 o 4 6 1 31.18 29.52 1.22 o 5 6 1 16.97 18.09 0.86 o 6 6 1 10.76 11.75 0.36 o -6 7 1 3.84 3.90 0.25 o -5 7 1 2.29 2.35 0.19 o -4 7 1 22.99 20.78 0.97 o -3 7 1 206.51 185.84 4.78 o -2 7 1 87.34 90.49 3.04 o -1 7 1 134.76 129.03 2.36 o 0 7 1 55.24 71.12 10.03 o 1 7 1 185.97 175.02 5.50 o 2 7 1 2.32 3.08 0.14 o 3 7 1 108.26 98.01 3.54 o 4 7 1 20.61 21.50 1.01 o 5 7 1 21.94 22.36 0.94 o 6 7 1 0.09 0.04 0.16 o -6 8 1 3.29 3.69 0.25 o -5 8 1 3.76 3.84 0.22 o -4 8 1 13.92 14.95 0.60 o -3 8 1 18.91 15.86 0.76 o -2 8 1 78.24 70.41 2.98 o -1 8 1 68.26 66.68 1.82 o 0 8 1 84.77 85.27 4.64 o 1 8 1 11.99 10.88 1.01 o 2 8 1 271.54 246.74 5.45 o 3 8 1 8.39 7.29 0.30 o 4 8 1 2.73 3.08 0.19 o 5 8 1 1.19 1.44 0.19 o 6 8 1 3.11 3.05 0.25 o -6 9 1 0.21 0.17 0.19 o -5 9 1 3.18 3.01 0.22 o -4 9 1 20.55 18.22 0.88 o -3 9 1 175.26 164.30 4.94 o -2 9 1 112.93 106.48 3.72 o -1 9 1 32.90 31.58 0.96 o 0 9 1 153.55 146.07 2.83 o 1 9 1 77.72 72.48 3.11 o 2 9 1 84.35 87.78 3.48 o 3 9 1 1.33 1.44 0.14 o 4 9 1 13.29 14.47 0.74 o 5 9 1 8.13 9.75 0.32 o -5 10 1 1.18 1.34 0.21 o -4 10 1 5.28 5.48 0.34 o -3 10 1 7.27 7.55 0.38 o -2 10 1 35.64 30.18 1.31 o -1 10 1 101.31 95.20 2.93 o 0 10 1 8.18 9.47 0.37 o 1 10 1 5.31 4.08 0.15 o 2 10 1 18.96 19.32 0.70 o 3 10 1 0.14 0.22 0.12 o 4 10 1 1.64 1.56 0.19 o 5 10 1 0.56 0.41 0.21 o -5 11 1 0.02 0.18 0.19 o -4 11 1 7.87 7.67 0.29 o -3 11 1 2.19 2.00 0.17 o -2 11 1 1.77 1.58 0.17 o -1 11 1 28.80 29.06 0.87 o 0 11 1 10.66 9.15 0.37 o 1 11 1 2.38 2.12 0.11 o 2 11 1 3.05 3.24 0.19 o 3 11 1 6.62 6.08 0.24 o 4 11 1 18.52 20.70 0.77 o 5 11 1 4.39 4.81 0.28 o -4 12 1 9.20 9.54 0.51 o -3 12 1 4.69 4.65 0.24 o -2 12 1 23.71 21.07 0.86 o -1 12 1 12.84 12.25 1.01 o 0 12 1 4.02 3.49 0.14 o 1 12 1 5.72 4.97 0.43 o 2 12 1 4.39 3.96 0.30 o 3 12 1 0.17 0.16 0.16 o 4 12 1 6.68 6.91 0.30 o -4 13 1 1.91 1.44 0.22 o -3 13 1 10.81 11.08 0.51 o -2 13 1 1.95 1.51 0.19 o -1 13 1 5.60 6.84 0.30 o 0 13 1 42.49 42.65 1.22 o 1 13 1 19.32 21.32 0.74 o 2 13 1 6.44 6.92 0.32 o 3 13 1 6.14 6.57 0.36 o 4 13 1 17.99 19.00 0.92 o -3 14 1 0.25 0.13 0.18 o -2 14 1 2.54 2.34 0.22 o -1 14 1 6.16 6.26 0.22 o 0 14 1 7.75 8.39 0.29 o 1 14 1 0.80 0.81 0.13 o 2 14 1 1.17 1.17 0.22 o 3 14 1 2.37 2.84 0.25 o -2 15 1 0.09 0.16 0.19 o -1 15 1 1.56 1.41 0.15 o 0 15 1 2.63 3.13 0.17 o 1 15 1 6.94 7.16 0.22 o -1 16 1 4.24 4.19 0.46 o 0 16 1 1.82 2.12 0.21 o 1 16 1 0.04 -0.13 0.13 o -7 0 2 0.19 0.49 0.17 o -6 0 2 6.03 5.48 0.33 o -5 0 2 18.32 17.33 0.65 o -4 0 2 114.86 115.90 3.56 o -3 0 2 459.88 474.47 5.84 o -2 0 2 190.29 184.35 3.06 o -1 0 2 65.28 67.60 1.60 o 0 0 2 641.15 707.32 2.96 o 1 0 2 2081.01 2189.18 41.39 o 2 0 2 283.64 277.68 4.09 o 3 0 2 5.64 5.38 0.19 o 4 0 2 7.09 6.56 0.22 o 5 0 2 70.14 63.01 2.17 o 6 0 2 0.33 0.02 0.16 o 7 0 2 0.02 -0.19 0.19 o -7 1 2 4.18 4.23 0.19 o -6 1 2 0.54 0.76 0.15 o -5 1 2 22.81 21.11 0.96 o -4 1 2 13.85 13.91 0.62 o -3 1 2 140.94 145.21 2.38 o -2 1 2 29.06 28.66 0.91 o -1 1 2 256.47 266.86 2.60 o 0 1 2 895.01 928.76 8.66 o 1 1 2 12.55 13.18 0.24 o 2 1 2 1063.76 1105.20 5.80 o 3 1 2 77.13 88.67 2.35 o 4 1 2 136.16 124.77 2.85 o 5 1 2 15.58 15.88 0.49 o 6 1 2 1.73 1.60 0.15 o 7 1 2 1.96 1.94 0.25 o -7 2 2 2.96 3.13 0.24 o -6 2 2 2.24 2.32 0.19 o -5 2 2 7.11 7.99 0.26 o -4 2 2 25.97 22.76 1.02 o -3 2 2 89.54 100.63 2.98 o -2 2 2 50.88 51.84 1.72 o -1 2 2 1737.62 1845.69 14.74 o 0 2 2 12.13 13.72 0.35 o 1 2 2 338.65 369.17 5.92 o 2 2 2 109.11 129.50 2.89 o 3 2 2 30.80 28.45 1.11 o 4 2 2 107.56 112.62 3.82 o 5 2 2 45.98 45.91 1.54 o 6 2 2 2.92 3.12 0.21 o -7 3 2 0.47 0.41 0.19 o -6 3 2 7.19 7.72 0.43 o -5 3 2 15.40 15.31 0.63 o -4 3 2 7.99 7.22 0.25 o -3 3 2 99.92 98.73 2.96 o -2 3 2 1508.53 1581.35 9.90 o -1 3 2 352.49 360.24 5.81 o 0 3 2 586.94 604.13 7.83 o 1 3 2 24.00 21.88 1.40 o 2 3 2 29.76 30.24 1.03 o 3 3 2 145.37 145.11 3.76 o 4 3 2 11.20 12.51 0.43 o 5 3 2 22.80 20.75 0.92 o -7 4 2 16.27 14.88 0.89 o -6 4 2 7.98 7.39 0.38 o -5 4 2 3.10 2.78 0.18 o -4 4 2 45.44 41.74 1.50 o -3 4 2 45.77 45.70 2.19 o -2 4 2 293.45 308.88 4.58 o -1 4 2 1.94 1.97 0.11 o 0 4 2 838.66 838.24 6.27 o 1 4 2 131.49 133.13 6.09 o 2 4 2 276.03 304.04 4.73 o 3 4 2 279.38 271.90 5.19 o 4 4 2 138.58 130.43 4.18 o 5 4 2 8.84 8.25 0.31 o 6 4 2 10.69 11.26 0.34 o -6 5 2 16.60 15.56 0.74 o -5 5 2 3.07 2.30 0.18 o -4 5 2 7.40 8.56 0.33 o -3 5 2 7.61 8.66 0.42 o -2 5 2 234.78 237.15 4.30 o -1 5 2 875.66 889.21 7.25 o 0 5 2 103.93 97.74 3.73 o 1 5 2 158.52 154.90 5.29 o 2 5 2 103.34 106.76 3.13 o 3 5 2 213.76 211.13 4.79 o 4 5 2 8.74 8.54 0.39 o 5 5 2 6.03 5.58 0.23 o 6 5 2 9.17 8.22 0.66 o -6 6 2 7.36 7.55 0.37 o -5 6 2 2.72 2.98 0.24 o -4 6 2 49.27 41.93 1.58 o -3 6 2 241.47 234.67 5.04 o -2 6 2 303.94 287.21 5.07 o -1 6 2 482.10 468.72 4.14 o 0 6 2 57.69 54.17 1.45 o 1 6 2 327.77 299.71 13.84 o 2 6 2 42.93 51.24 2.28 o 3 6 2 104.30 104.15 3.64 o 4 6 2 39.55 40.60 1.49 o 5 6 2 15.57 16.87 0.80 o 6 6 2 3.85 4.21 0.25 o -6 7 2 0.99 1.21 0.20 o -5 7 2 1.11 1.03 0.18 o -4 7 2 4.79 5.05 0.21 o -3 7 2 41.07 37.81 1.43 o -2 7 2 66.81 66.30 2.70 o -1 7 2 81.17 83.17 1.95 o 0 7 2 90.62 86.35 4.70 o 1 7 2 1.96 2.26 0.16 o 2 7 2 170.59 156.05 4.17 o 3 7 2 243.93 223.30 5.47 o 4 7 2 5.85 5.51 0.22 o 5 7 2 7.38 8.06 0.47 o 6 7 2 1.02 1.27 0.21 o -6 8 2 1.37 1.19 0.23 o -5 8 2 3.58 4.19 0.24 o -4 8 2 6.14 4.89 0.21 o -3 8 2 32.84 37.81 1.56 o -2 8 2 45.86 53.66 2.55 o -1 8 2 20.16 19.80 1.17 o 0 8 2 2.60 1.81 0.17 o 1 8 2 51.73 45.71 1.34 o 2 8 2 37.60 41.41 1.56 o 3 8 2 4.01 4.96 0.22 o 4 8 2 5.96 6.71 0.27 o 5 8 2 2.22 2.32 0.21 o 6 8 2 1.94 1.96 0.25 o -6 9 2 8.19 7.93 0.35 o -5 9 2 1.89 1.61 0.19 o -4 9 2 3.28 3.02 0.19 o -3 9 2 111.70 97.08 3.93 o -2 9 2 69.43 65.73 2.93 o -1 9 2 18.95 18.19 0.57 o 0 9 2 112.95 106.74 5.53 o 1 9 2 52.35 48.59 3.41 o 2 9 2 32.98 32.65 1.37 o 3 9 2 11.85 11.90 0.56 o 4 9 2 3.87 4.53 0.24 o 5 9 2 0.45 0.62 0.18 o -5 10 2 4.94 5.66 0.28 o -4 10 2 5.29 4.83 0.24 o -3 10 2 6.88 6.45 0.23 o -2 10 2 29.60 26.81 1.07 o -1 10 2 33.12 29.36 0.92 o 0 10 2 6.63 6.57 0.28 o 1 10 2 15.89 14.52 0.49 o 2 10 2 71.01 70.42 3.33 o 3 10 2 24.32 26.15 1.14 o 4 10 2 0.73 0.70 0.18 o 5 10 2 8.14 9.37 0.39 o -5 11 2 0.37 0.25 0.21 o -4 11 2 12.34 13.76 0.75 o -3 11 2 17.78 16.96 0.83 o -2 11 2 2.46 2.02 0.17 o -1 11 2 5.29 4.68 0.31 o 0 11 2 2.26 2.24 0.20 o 1 11 2 36.09 35.85 1.01 o 2 11 2 1.28 1.21 0.16 o 3 11 2 38.61 41.03 1.74 o 4 11 2 13.32 14.89 0.57 o 5 11 2 3.30 3.41 0.27 o -4 12 2 28.15 29.90 1.36 o -3 12 2 9.06 8.58 0.42 o -2 12 2 0.39 0.26 0.14 o -1 12 2 10.74 9.73 0.37 o 0 12 2 26.81 30.53 0.94 o 1 12 2 13.48 14.65 0.47 o 2 12 2 2.00 1.51 0.18 o 3 12 2 9.35 10.12 0.46 o 4 12 2 0.09 0.14 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