#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:08:02 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180825 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/56/2015635.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_2015635_Fobs loop_ _publ_author_name 'Roivainen, Jarkko' 'Mikhailopulo, Igor' 'Reuter, Hans' 'Eickmeier, Henning' _publ_section_title ; 9-(1,3-Anhydro-\b-D-psicofuranosyl)adenine ; _journal_coeditor_code FA3039 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o659 _journal_page_last o660 _journal_volume 62 _journal_year 2006 _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 94.970 _cell_angle_gamma 90.000 _cell_length_a 5.4154 _cell_length_b 9.8941 _cell_length_c 11.4431 _exptl_crystal_F_000 292.00 _reflns_d_resolution_high 0.7107 _cod_data_source_file fa3039Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' IM002NEU in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 88.33 _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 -13 0 1.45 0.73 0.87 o 2 -13 0 1.05 2.56 0.82 o 0 -12 0 15.73 19.31 1.34 o 1 -12 0 8.07 8.13 1.03 o 2 -12 0 8.56 8.82 1.07 o 3 -12 0 2.94 1.07 1.12 o 1 -11 0 3.35 3.74 0.91 o 2 -11 0 3.13 3.71 0.82 o 3 -11 0 0.06 -0.04 0.76 o 4 -11 0 1.90 2.08 0.92 o 0 -10 0 39.41 37.37 1.67 o 1 -10 0 55.71 53.37 2.78 o 2 -10 0 55.67 52.85 1.69 o 3 -10 0 4.63 5.34 0.98 o 4 -10 0 8.44 7.42 1.03 o 5 -10 0 4.68 4.09 1.07 o 1 -9 0 71.24 70.64 2.34 o 2 -9 0 72.87 73.23 2.48 o 3 -9 0 30.44 28.75 1.29 o 4 -9 0 0.03 0.80 0.72 o 5 -9 0 0.74 2.17 1.26 o 0 -8 0 185.96 194.02 8.92 o 1 -8 0 69.72 80.04 4.23 o 2 -8 0 168.85 168.33 7.61 o 3 -8 0 15.55 13.87 0.98 o 4 -8 0 15.74 15.62 1.11 o 5 -8 0 1.01 -0.50 0.84 o 6 -8 0 2.00 0.56 0.97 o 1 -7 0 42.68 40.87 1.51 o 2 -7 0 88.31 74.08 2.59 o 3 -7 0 23.00 21.91 1.07 o 4 -7 0 1.43 1.42 0.65 o 5 -7 0 16.87 17.63 1.15 o 6 -7 0 23.49 25.42 1.63 o 0 -6 0 163.36 152.11 6.12 o 1 -6 0 518.44 517.04 23.19 o 2 -6 0 64.19 63.73 2.52 o 3 -6 0 48.41 47.16 2.55 o 4 -6 0 23.17 20.01 1.09 o 5 -6 0 0.70 2.33 0.80 o 6 -6 0 27.02 27.70 1.55 o 1 -5 0 11.04 10.06 0.57 o 2 -5 0 59.06 61.27 2.44 o 3 -5 0 6.01 6.15 0.64 o 4 -5 0 148.73 135.80 5.76 o 5 -5 0 35.22 34.59 1.40 o 6 -5 0 4.21 3.83 0.95 o 7 -5 0 4.91 4.94 1.05 o 0 -4 0 1717.30 1815.92 33.03 o 1 -4 0 487.49 502.20 17.75 o 2 -4 0 246.86 276.75 10.06 o 3 -4 0 52.65 56.77 2.75 o 4 -4 0 13.73 12.58 0.87 o 5 -4 0 12.90 12.49 1.00 o 6 -4 0 50.65 50.40 1.85 o 7 -4 0 7.54 8.82 1.92 o 1 -3 0 652.36 649.25 18.79 o 2 -3 0 123.89 128.15 5.43 o 3 -3 0 173.22 178.11 7.50 o 4 -3 0 163.07 154.19 6.65 o 5 -3 0 62.86 60.90 2.37 o 6 -3 0 3.68 3.61 0.92 o 7 -3 0 3.90 3.99 1.01 o 0 -2 0 4587.53 5209.13 40.98 o 1 -2 0 1711.36 1667.73 25.39 o 2 -2 0 82.21 81.88 2.86 o 3 -2 0 376.38 417.20 19.10 o 4 -2 0 44.00 44.91 1.57 o 5 -2 0 0.52 0.23 0.66 o 6 -2 0 26.20 26.57 1.39 o 7 -2 0 0.59 1.18 1.01 o 1 -1 0 708.45 719.97 14.70 o 2 -1 0 307.16 289.23 12.72 o 3 -1 0 57.89 59.95 2.20 o 4 -1 0 55.41 59.58 2.01 o 5 -1 0 9.54 7.71 1.04 o 6 -1 0 13.71 12.65 1.11 o 7 -1 0 5.39 5.02 1.02 o 1 0 0 1427.88 1429.82 19.41 o 2 0 0 269.45 292.68 13.24 o 3 0 0 17.17 18.95 1.16 o 4 0 0 5.41 5.42 0.66 o 5 0 0 32.52 33.88 1.79 o 6 0 0 19.81 23.86 1.31 o 7 0 0 0.42 -0.86 0.86 o -2 -13 1 3.71 3.63 0.95 o -1 -13 1 1.42 1.13 0.91 o 0 -13 1 2.94 3.73 1.41 o 1 -13 1 11.36 11.43 1.24 o 2 -13 1 6.76 7.92 1.07 o -3 -12 1 1.78 0.35 0.85 o -2 -12 1 1.55 1.24 0.80 o -1 -12 1 1.66 3.09 0.90 o 0 -12 1 14.88 15.16 0.89 o 1 -12 1 3.16 3.94 1.01 o 2 -12 1 2.09 3.48 0.82 o 3 -12 1 5.95 5.46 1.02 o -4 -11 1 1.01 2.45 0.90 o -3 -11 1 19.77 19.20 1.40 o -2 -11 1 9.89 10.12 1.01 o -1 -11 1 23.67 25.50 1.34 o 0 -11 1 6.30 6.90 0.68 o 1 -11 1 29.91 32.59 1.46 o 2 -11 1 21.54 22.39 1.33 o 3 -11 1 5.68 5.62 0.95 o 4 -11 1 1.14 1.19 1.01 o -5 -10 1 19.41 24.71 1.61 o -4 -10 1 1.08 0.75 1.01 o -3 -10 1 2.64 3.20 0.94 o -2 -10 1 18.64 22.74 1.20 o -1 -10 1 12.62 13.90 1.03 o 0 -10 1 1.73 1.98 0.54 o 1 -10 1 45.28 45.86 2.90 o 2 -10 1 50.11 47.37 1.61 o 3 -10 1 1.86 2.75 0.74 o 4 -10 1 9.87 12.73 1.18 o 5 -10 1 0.79 2.10 0.89 o -5 -9 1 4.05 4.27 1.09 o -4 -9 1 9.05 11.61 1.07 o -3 -9 1 36.79 35.09 1.44 o -2 -9 1 21.80 22.51 1.10 o -1 -9 1 13.64 14.77 0.98 o 0 -9 1 8.24 9.09 0.69 o 1 -9 1 7.65 8.46 0.82 o 2 -9 1 23.07 22.70 1.16 o 3 -9 1 25.81 21.91 1.39 o 4 -9 1 1.56 2.64 1.32 o 5 -9 1 6.16 6.33 1.01 o -6 -8 1 0.58 -0.27 0.85 o -5 -8 1 0.61 1.73 0.80 o -4 -8 1 17.85 14.93 1.10 o -3 -8 1 33.07 32.31 1.29 o -2 -8 1 73.72 70.11 2.49 o -1 -8 1 48.20 45.13 1.35 o 0 -8 1 74.02 79.54 2.48 o 1 -8 1 132.98 128.17 5.55 o 2 -8 1 104.25 89.86 3.25 o 3 -8 1 3.63 2.35 0.65 o 4 -8 1 6.36 6.84 0.89 o 5 -8 1 13.37 12.95 1.20 o 6 -8 1 1.61 2.07 1.13 o -6 -7 1 1.23 2.66 0.96 o -5 -7 1 0.56 -0.48 0.66 o -4 -7 1 1.50 1.13 0.74 o -3 -7 1 89.27 91.80 5.09 o -2 -7 1 71.05 74.14 3.15 o -1 -7 1 158.23 153.69 6.89 o 0 -7 1 263.09 279.98 8.10 o 1 -7 1 50.33 49.91 1.94 o 2 -7 1 44.34 44.96 1.87 o 3 -7 1 64.58 62.96 2.36 o 4 -7 1 29.42 27.31 1.31 o 5 -7 1 9.90 7.95 0.98 o 6 -7 1 4.42 4.46 1.07 o -6 -6 1 11.80 13.03 1.23 o -5 -6 1 9.16 10.56 1.00 o -4 -6 1 1.20 0.21 0.61 o -3 -6 1 120.30 111.36 4.46 o -2 -6 1 36.78 38.03 1.52 o -1 -6 1 8.21 11.36 0.69 o 0 -6 1 41.84 39.61 1.71 o 1 -6 1 174.07 168.59 6.32 o 2 -6 1 41.04 44.32 1.49 o 3 -6 1 14.99 13.68 0.85 o 4 -6 1 12.61 12.79 0.96 o 5 -6 1 19.86 20.70 1.28 o 6 -6 1 4.03 4.62 1.04 o -7 -5 1 19.68 19.17 1.57 o -6 -5 1 4.79 3.86 0.99 o -5 -5 1 2.38 1.52 0.69 o -4 -5 1 9.82 10.10 0.86 o -3 -5 1 128.52 119.17 5.49 o -2 -5 1 250.45 238.16 9.72 o -1 -5 1 296.11 323.04 16.13 o 0 -5 1 5.24 5.49 0.56 o 1 -5 1 507.80 521.89 21.33 o 2 -5 1 132.05 135.53 5.54 o 3 -5 1 7.33 6.40 0.65 o 4 -5 1 41.42 37.40 2.24 o 5 -5 1 15.25 17.67 1.16 o 6 -5 1 32.22 37.02 1.70 o 7 -5 1 1.78 3.05 1.04 o -7 -4 1 9.13 7.74 1.16 o -6 -4 1 3.04 3.75 0.87 o -5 -4 1 155.83 152.68 6.39 o -4 -4 1 170.76 163.95 7.35 o -3 -4 1 59.44 59.46 2.37 o -2 -4 1 550.14 521.23 20.47 o -1 -4 1 755.70 790.69 22.83 o 0 -4 1 463.20 498.09 14.71 o 1 -4 1 20.62 25.38 1.21 o 2 -4 1 368.52 391.16 17.80 o 3 -4 1 68.71 60.04 3.12 o 4 -4 1 164.82 153.75 7.12 o 5 -4 1 23.08 20.47 1.16 o 6 -4 1 3.30 1.92 0.91 o 7 -4 1 1.89 1.59 1.28 o -7 -3 1 17.72 20.09 1.79 o -6 -3 1 9.95 11.77 1.28 o -5 -3 1 14.09 16.00 1.04 o -4 -3 1 13.71 13.64 0.93 o -3 -3 1 73.70 69.63 3.27 o -2 -3 1 193.80 182.39 7.42 o -1 -3 1 278.84 263.38 12.31 o 0 -3 1 12.94 12.35 0.36 o 1 -3 1 407.61 388.31 15.23 o 2 -3 1 148.94 183.77 7.34 o 3 -3 1 28.34 27.65 1.43 o 4 -3 1 4.57 6.18 0.74 o 5 -3 1 13.42 13.12 1.02 o 6 -3 1 19.68 18.58 1.28 o 7 -3 1 41.92 41.09 1.93 o -7 -2 1 4.02 2.96 1.17 o -6 -2 1 8.37 8.94 1.01 o -5 -2 1 93.94 88.55 4.00 o -4 -2 1 39.14 36.45 1.32 o -3 -2 1 328.02 320.33 11.44 o -2 -2 1 1101.53 1060.16 25.06 o -1 -2 1 6069.96 5958.58 51.10 o 0 -2 1 844.02 893.88 13.80 o 1 -2 1 504.36 503.06 14.85 o 2 -2 1 774.44 758.96 21.89 o 3 -2 1 164.51 160.00 5.63 o 4 -2 1 180.67 186.69 8.07 o 5 -2 1 5.77 4.50 0.74 o 6 -2 1 15.77 17.74 1.25 o 7 -2 1 4.93 5.22 1.13 o -7 -1 1 5.53 4.14 1.13 o -6 -1 1 0.80 0.48 0.83 o -5 -1 1 1.46 -0.23 0.64 o -4 -1 1 0.98 2.38 0.56 o -3 -1 1 49.56 54.59 2.21 o -2 -1 1 0.20 0.44 0.32 o -1 -1 1 7802.58 6303.18 48.42 o 0 -1 1 471.62 471.55 20.50 o 1 -1 1 211.55 207.25 8.72 o 2 -1 1 59.37 67.62 2.65 o 3 -1 1 140.90 141.28 5.57 o 4 -1 1 13.00 14.76 0.88 o 5 -1 1 88.04 89.01 3.82 o 6 -1 1 9.44 9.19 1.01 o 7 -1 1 17.95 18.80 1.57 o -7 0 1 0.25 2.03 0.94 o -6 0 1 19.31 18.80 1.25 o -5 0 1 1.42 1.10 0.68 o -4 0 1 178.93 185.88 7.23 o -3 0 1 77.94 87.25 4.20 o -2 0 1 51.53 55.61 1.97 o -1 0 1 36.37 37.66 1.20 o 0 0 1 301.22 314.29 4.40 o 1 0 1 171.41 174.92 7.44 o 2 0 1 875.18 892.50 22.67 o 3 0 1 1.45 1.44 0.41 o 4 0 1 11.12 11.95 0.82 o 5 0 1 75.04 74.18 3.12 o 6 0 1 72.46 69.92 3.06 o 7 0 1 0.79 1.64 0.95 o -2 -13 2 5.68 6.27 1.20 o -1 -13 2 3.54 3.43 1.03 o 0 -13 2 12.69 14.41 0.94 o 1 -13 2 25.27 24.03 1.51 o 2 -13 2 3.97 1.61 0.91 o -3 -12 2 13.67 17.98 1.42 o -2 -12 2 10.56 12.43 1.28 o -1 -12 2 4.72 2.68 1.12 o 0 -12 2 16.50 17.25 2.33 o 1 -12 2 11.26 11.98 1.17 o 2 -12 2 15.13 12.35 1.31 o 3 -12 2 10.22 8.35 1.16 o -4 -11 2 1.05 1.01 0.86 o -3 -11 2 0.95 2.06 0.81 o -2 -11 2 2.08 2.39 0.80 o -1 -11 2 5.14 6.17 0.94 o 0 -11 2 20.50 22.81 0.92 o 1 -11 2 8.96 7.70 0.98 o 2 -11 2 22.84 23.65 1.49 o 3 -11 2 7.36 7.39 1.02 o 4 -11 2 5.08 5.14 1.07 o -5 -10 2 2.11 4.06 1.01 o -4 -10 2 1.75 -0.30 0.83 o -3 -10 2 6.40 6.05 0.98 o -2 -10 2 13.73 13.31 1.07 o -1 -10 2 31.09 30.03 1.34 o 0 -10 2 30.17 32.42 0.99 o 1 -10 2 1.33 1.46 0.65 o 2 -10 2 0.85 0.32 0.59 o 3 -10 2 1.13 1.31 0.70 o 4 -10 2 3.91 5.40 1.43 o 5 -10 2 3.03 3.29 0.91 o -5 -9 2 9.54 10.78 1.28 o -4 -9 2 10.02 8.67 1.00 o -3 -9 2 28.87 28.35 1.32 o -2 -9 2 15.09 14.18 1.02 o -1 -9 2 7.42 6.48 0.79 o 0 -9 2 30.82 30.55 0.90 o 1 -9 2 105.97 98.10 5.23 o 2 -9 2 33.08 32.10 1.35 o 3 -9 2 56.14 59.97 1.84 o 4 -9 2 5.68 5.03 0.87 o 5 -9 2 10.51 11.70 1.23 o -6 -8 2 10.98 13.41 1.45 o -5 -8 2 1.90 3.59 0.88 o -4 -8 2 16.43 16.62 1.13 o -3 -8 2 8.63 7.28 0.80 o -2 -8 2 17.16 16.21 0.98 o -1 -8 2 68.27 63.12 2.30 o 0 -8 2 74.42 79.03 2.51 o 1 -8 2 34.00 34.55 1.21 o 2 -8 2 61.24 58.59 3.29 o 3 -8 2 47.75 40.41 1.40 o 4 -8 2 4.99 3.52 0.90 o 5 -8 2 5.29 7.81 1.60 o 6 -8 2 1.93 2.04 1.25 o -6 -7 2 7.92 8.32 1.14 o -5 -7 2 4.62 5.12 0.88 o -4 -7 2 40.88 37.43 1.59 o -3 -7 2 177.38 155.91 6.77 o -2 -7 2 310.32 293.84 11.15 o -1 -7 2 172.72 171.10 7.17 o 0 -7 2 30.25 32.52 1.37 o 1 -7 2 135.78 128.78 5.80 o 2 -7 2 59.12 59.10 3.04 o 3 -7 2 4.71 4.65 0.68 o 4 -7 2 24.76 24.35 1.78 o 5 -7 2 25.12 24.80 1.37 o 6 -7 2 15.16 19.38 1.46 o -6 -6 2 1.86 2.99 1.01 o -5 -6 2 2.26 1.71 0.80 o -4 -6 2 72.92 72.52 3.16 o -3 -6 2 143.92 147.00 6.19 o -2 -6 2 175.88 171.87 7.90 o -1 -6 2 63.30 65.09 3.07 o 0 -6 2 48.37 49.15 1.16 o 1 -6 2 149.38 145.71 6.35 o 2 -6 2 17.96 20.70 0.89 o 3 -6 2 76.03 67.80 3.90 o 4 -6 2 14.47 15.39 1.07 o 5 -6 2 12.11 12.71 1.05 o 6 -6 2 5.16 5.37 1.13 o -7 -5 2 1.77 0.98 0.96 o -6 -5 2 4.15 4.43 1.01 o -5 -5 2 18.48 16.58 1.09 o -4 -5 2 91.07 83.26 2.73 o -3 -5 2 22.23 22.95 0.97 o -2 -5 2 447.81 454.94 15.02 o -1 -5 2 383.41 366.56 17.53 o 0 -5 2 122.31 143.90 8.63 o 1 -5 2 241.17 242.05 9.38 o 2 -5 2 82.40 85.22 3.67 o 3 -5 2 22.16 19.70 0.92 o 4 -5 2 94.35 90.08 3.95 o 5 -5 2 15.09 11.22 1.00 o 6 -5 2 32.39 33.11 1.69 o -7 -4 2 6.59 8.32 1.19 o -6 -4 2 1.47 0.09 0.77 o -5 -4 2 5.82 7.20 0.85 o -4 -4 2 175.33 176.01 8.28 o -3 -4 2 191.69 191.39 8.00 o -2 -4 2 643.87 620.95 22.94 o -1 -4 2 2.98 2.89 0.43 o 0 -4 2 212.34 201.91 5.44 o 1 -4 2 76.95 80.99 3.27 o 2 -4 2 1.36 2.72 0.42 o 3 -4 2 3.98 3.98 0.56 o 4 -4 2 64.95 68.23 3.51 o 5 -4 2 13.84 11.71 0.99 o 6 -4 2 1.50 2.13 0.83 o 7 -4 2 3.97 4.28 1.13 o -7 -3 2 5.51 5.78 1.10 o -6 -3 2 13.48 9.79 1.09 o -5 -3 2 47.02 43.24 1.71 o -4 -3 2 33.73 34.02 1.20 o -3 -3 2 139.80 126.53 5.70 o -2 -3 2 1648.93 1680.92 34.85 o -1 -3 2 2148.30 2279.61 35.85 o 0 -3 2 10.29 9.45 0.40 o 1 -3 2 60.54 67.14 2.39 o 2 -3 2 52.05 59.44 2.42 o 3 -3 2 494.03 531.82 23.02 o 4 -3 2 144.66 134.86 5.06 o 5 -3 2 0.96 1.81 0.65 o 6 -3 2 17.04 16.19 1.30 o 7 -3 2 2.07 4.24 1.04 o -7 -2 2 7.72 8.40 1.19 o -6 -2 2 6.15 5.09 0.92 o -5 -2 2 70.41 65.37 3.37 o -4 -2 2 17.95 20.09 0.97 o -3 -2 2 212.21 200.30 8.10 o -2 -2 2 91.81 75.61 3.52 o -1 -2 2 706.49 681.76 17.34 o 0 -2 2 36.85 37.03 0.77 o 1 -2 2 912.05 888.49 20.46 o 2 -2 2 28.07 28.12 1.15 o 3 -2 2 126.04 116.91 4.92 o 4 -2 2 19.48 22.62 1.60 o 5 -2 2 14.39 13.24 0.98 o 6 -2 2 14.02 11.29 1.13 o 7 -2 2 3.56 4.94 1.34 o -7 -1 2 2.16 2.34 1.03 o -6 -1 2 11.99 14.12 1.12 o -5 -1 2 19.18 19.42 1.09 o -4 -1 2 145.42 154.46 6.57 o -3 -1 2 559.59 562.68 21.94 o -2 -1 2 0.08 -0.15 0.34 o -1 -1 2 1099.76 1022.32 20.06 o 0 -1 2 1269.82 1432.10 14.59 o 1 -1 2 670.36 673.57 16.49 o 2 -1 2 59.21 51.94 2.25 o 3 -1 2 157.96 147.38 6.36 o 4 -1 2 51.25 50.74 1.72 o 5 -1 2 210.20 216.05 9.07 o 6 -1 2 62.20 57.37 2.70 o 7 -1 2 17.83 20.10 1.60 o -7 0 2 7.05 6.84 1.15 o -6 0 2 2.96 3.53 0.87 o -5 0 2 31.20 27.61 1.34 o -4 0 2 18.33 23.93 0.99 o -3 0 2 197.68 203.55 7.73 o -2 0 2 442.08 440.59 16.58 o -1 0 2 787.21 792.80 16.50 o 0 0 2 275.56 273.34 6.08 o 1 0 2 52.11 45.40 1.99 o 2 0 2 1.69 2.70 0.41 o 3 0 2 983.35 956.40 28.87 o 4 0 2 287.57 285.20 11.17 o 5 0 2 4.28 4.47 0.77 o 6 0 2 5.83 5.30 0.92 o 7 0 2 0.24 1.52 0.92 o -2 -13 3 13.24 14.35 1.32 o -1 -13 3 4.55 4.31 1.13 o 0 -13 3 4.30 4.97 0.76 o 1 -13 3 6.71 7.04 1.10 o 2 -13 3 0.20 0.27 1.02 o -3 -12 3 2.56 3.83 1.03 o -2 -12 3 23.75 22.73 1.50 o -1 -12 3 10.06 12.09 1.17 o 0 -12 3 5.00 6.37 0.95 o 1 -12 3 22.60 22.30 1.42 o 2 -12 3 5.60 4.04 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