#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:18:35 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180847 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/78/2017829.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2017829_Fobs loop_ _publ_author_name 'Jiang, Dawei' 'He, Yang' 'Budow, Simone' 'Kazimierczuk, Zygmunt' 'Eickmeier, Henning' 'Reuter, Hans' 'Seela, Frank' _publ_section_title ; 7-Amino-1-(2-deoxy-\b-erythro-pentofuranosyl)-1H-1,2,3-triazolo[4,5-d]pyrimidine: an 8-azaadenine nucleoside with the nucleobase in a syn conformation ; _journal_coeditor_code GD3369 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o561 _journal_page_last o564 _journal_volume 66 _journal_year 2010 _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 104.056 _cell_angle_gamma 90.000 _cell_length_a 7.1469 _cell_length_b 8.7025 _cell_length_c 9.1100 _exptl_crystal_F_000 264.00 _reflns_d_resolution_high 0.7109 _cod_data_source_file gd3369Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Seela009_0m in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 84.52 _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 2 0 0 344.62 357.60 2.41 o 3 0 0 400.31 468.11 3.33 o 4 0 0 113.58 142.61 1.13 o 5 0 0 161.56 158.82 1.29 o 6 0 0 0.19 0.14 0.06 o 7 0 0 10.49 9.16 0.26 o 8 0 0 5.71 4.33 0.20 o 9 0 0 46.72 49.77 0.97 o 1 1 0 171.33 156.76 2.18 o 2 1 0 274.62 278.29 1.43 o 3 1 0 53.07 57.05 0.32 o 4 1 0 510.57 553.05 2.89 o 5 1 0 68.43 67.70 0.43 o 6 1 0 9.05 8.07 0.11 o 7 1 0 18.90 18.01 0.23 o 8 1 0 7.14 6.03 0.15 o 9 1 0 20.82 21.47 0.33 o 1 2 0 7143.86 6535.83 118.38 o 2 2 0 21.16 20.99 0.17 o 3 2 0 226.67 232.43 1.39 o 4 2 0 426.24 478.49 2.79 o 5 2 0 0.66 0.76 0.04 o 6 2 0 99.61 96.03 0.70 o 7 2 0 101.34 92.86 0.78 o 8 2 0 14.18 14.75 0.25 o 9 2 0 11.39 12.72 0.27 o 1 3 0 1986.10 1982.86 11.00 o 2 3 0 152.73 153.92 1.03 o 3 3 0 211.30 214.86 1.35 o 4 3 0 68.07 70.35 0.49 o 5 3 0 67.85 69.45 0.47 o 6 3 0 30.19 33.19 0.31 o 7 3 0 16.55 15.15 0.25 o 8 3 0 9.45 9.60 0.28 o 9 3 0 14.60 14.13 0.44 o 0 4 0 1022.61 1042.28 7.70 o 1 4 0 1353.91 1377.22 7.56 o 2 4 0 497.62 523.07 3.43 o 3 4 0 366.05 384.65 3.05 o 4 4 0 7.94 9.05 0.14 o 5 4 0 116.54 122.85 0.86 o 6 4 0 45.64 40.24 0.42 o 7 4 0 64.61 64.11 0.76 o 8 4 0 73.10 74.59 1.03 o 9 4 0 4.69 4.60 0.25 o 1 5 0 365.55 391.49 2.18 o 2 5 0 216.85 228.34 1.41 o 3 5 0 65.91 67.90 0.58 o 4 5 0 194.13 192.93 1.59 o 5 5 0 30.02 29.81 0.40 o 6 5 0 13.86 13.19 0.20 o 7 5 0 92.69 88.98 1.13 o 8 5 0 5.75 5.35 0.22 o 0 6 0 12.56 11.95 0.16 o 1 6 0 355.59 369.14 2.27 o 2 6 0 454.49 474.24 2.68 o 3 6 0 73.42 73.93 0.54 o 4 6 0 59.29 57.86 0.79 o 5 6 0 33.99 33.68 0.53 o 6 6 0 90.64 88.89 1.38 o 7 6 0 86.65 84.60 1.09 o 8 6 0 37.20 41.07 0.64 o 1 7 0 181.63 191.01 1.29 o 2 7 0 7.33 6.44 0.11 o 3 7 0 127.03 125.20 0.99 o 4 7 0 5.52 6.08 0.25 o 5 7 0 4.93 4.45 0.25 o 6 7 0 59.28 60.42 1.13 o 7 7 0 17.95 17.17 0.52 o 8 7 0 13.62 13.09 0.32 o 0 8 0 142.56 152.37 2.08 o 1 8 0 44.07 45.78 0.44 o 2 8 0 252.42 247.28 2.29 o 3 8 0 136.44 134.57 1.55 o 4 8 0 18.92 17.23 0.31 o 5 8 0 6.68 5.94 0.31 o 6 8 0 12.24 12.25 0.59 o 7 8 0 31.57 34.40 0.81 o 1 9 0 42.93 45.04 0.54 o 2 9 0 96.98 96.60 1.52 o 3 9 0 18.03 18.44 0.39 o 4 9 0 53.09 51.97 0.92 o 5 9 0 7.49 7.15 0.22 o 6 9 0 0.46 -0.09 0.20 o 0 10 0 16.12 17.32 0.60 o 1 10 0 25.11 26.25 0.38 o 2 10 0 22.08 20.00 0.42 o 3 10 0 68.94 66.47 1.40 o 4 10 0 0.10 -0.20 0.13 o 5 10 0 7.02 7.41 0.25 o 1 11 0 1.49 1.77 0.14 o 2 11 0 31.71 32.63 0.71 o 3 11 0 122.06 121.77 2.02 o 4 11 0 1.96 1.84 0.22 o 0 12 0 29.08 30.39 1.17 o 1 12 0 9.12 9.39 0.51 o -9 0 1 10.23 11.21 0.39 o -8 0 1 0.63 0.70 0.08 o -7 0 1 7.96 7.18 0.16 o -6 0 1 80.73 84.54 0.75 o -5 0 1 100.18 95.50 0.80 o -4 0 1 12.32 14.45 0.15 o -3 0 1 522.75 566.56 3.93 o -2 0 1 1702.72 1627.34 10.05 o -1 0 1 1731.45 1437.45 22.60 o 1 0 1 2058.25 1990.73 13.72 o 2 0 1 1021.02 1027.79 6.94 o 3 0 1 65.87 71.40 0.53 o 4 0 1 509.20 590.10 4.34 o 5 0 1 3.40 2.63 0.08 o 6 0 1 468.72 437.21 4.20 o 7 0 1 34.16 38.36 0.53 o 8 0 1 24.58 24.41 0.54 o 9 0 1 19.04 18.86 0.66 o -9 1 1 8.90 8.51 0.22 o -8 1 1 35.84 35.75 0.39 o -7 1 1 22.94 22.49 0.27 o -6 1 1 69.52 68.24 0.49 o -5 1 1 69.76 75.32 0.45 o -4 1 1 207.94 217.44 1.18 o -3 1 1 419.54 446.98 2.16 o -2 1 1 2023.62 1941.55 8.98 o -1 1 1 1112.37 1033.12 9.37 o 0 1 1 280.00 239.06 4.53 o 1 1 1 251.81 250.45 1.34 o 2 1 1 84.85 87.22 0.46 o 3 1 1 306.03 357.23 1.88 o 4 1 1 16.63 18.14 0.13 o 5 1 1 45.37 43.58 0.29 o 6 1 1 50.33 45.63 0.37 o 7 1 1 71.23 70.63 0.64 o 8 1 1 4.54 5.14 0.16 o 9 1 1 8.61 7.87 0.30 o -9 2 1 71.34 72.32 0.78 o -8 2 1 9.42 9.57 0.17 o -7 2 1 29.46 27.66 0.30 o -6 2 1 0.47 1.12 0.06 o -5 2 1 25.74 25.45 0.19 o -4 2 1 401.03 413.46 2.28 o -3 2 1 194.20 199.25 1.06 o -2 2 1 148.97 155.90 0.86 o -1 2 1 1263.98 1247.87 6.34 o 0 2 1 1889.53 1830.75 8.81 o 1 2 1 78.33 56.81 0.35 o 2 2 1 107.94 130.21 0.78 o 3 2 1 76.74 84.87 0.53 o 4 2 1 171.89 186.14 1.11 o 5 2 1 115.81 120.49 0.75 o 6 2 1 198.96 189.01 1.32 o 7 2 1 153.31 149.27 1.27 o 8 2 1 25.51 24.13 0.34 o 9 2 1 30.09 30.91 0.65 o -9 3 1 2.86 3.17 0.18 o -8 3 1 2.96 3.60 0.16 o -7 3 1 33.30 29.88 0.34 o -6 3 1 70.32 69.00 0.51 o -5 3 1 91.25 96.95 0.61 o -4 3 1 137.90 139.76 0.84 o -3 3 1 297.52 292.10 1.83 o -2 3 1 164.36 172.43 1.09 o -1 3 1 1118.89 1147.93 6.01 o 0 3 1 672.68 719.63 3.52 o 1 3 1 1279.03 1312.78 7.02 o 2 3 1 115.21 124.77 0.99 o 3 3 1 53.60 68.03 0.50 o 4 3 1 67.30 70.59 0.47 o 5 3 1 45.24 52.70 0.40 o 6 3 1 77.01 75.05 0.65 o 7 3 1 27.13 29.75 0.40 o 8 3 1 19.83 21.83 0.43 o 9 3 1 9.37 9.09 0.35 o -9 4 1 53.40 56.09 0.89 o -8 4 1 29.50 31.92 0.53 o -7 4 1 69.07 70.76 0.82 o -6 4 1 55.87 54.93 0.50 o -5 4 1 108.88 103.22 0.73 o -4 4 1 58.42 58.76 0.44 o -3 4 1 82.60 78.79 0.58 o -2 4 1 150.41 152.02 0.87 o -1 4 1 252.57 275.05 1.46 o 0 4 1 716.60 735.11 3.86 o 1 4 1 535.79 560.79 3.27 o 2 4 1 97.40 103.83 0.67 o 3 4 1 18.33 21.49 0.23 o 4 4 1 4.45 3.26 0.07 o 5 4 1 212.53 204.28 1.48 o 6 4 1 8.96 8.74 0.18 o 7 4 1 83.25 81.80 0.96 o 8 4 1 29.81 31.86 0.55 o -9 5 1 18.45 19.05 0.46 o -8 5 1 12.43 12.82 0.38 o -7 5 1 7.73 6.27 0.19 o -6 5 1 32.57 28.79 0.39 o -5 5 1 23.70 22.62 0.31 o -4 5 1 58.16 59.26 0.52 o -3 5 1 126.74 119.23 0.77 o -2 5 1 302.71 307.20 1.84 o -1 5 1 754.17 805.85 4.30 o 0 5 1 487.26 488.17 2.71 o 1 5 1 323.45 353.36 2.02 o 2 5 1 19.36 20.66 0.18 o 3 5 1 117.56 116.87 0.97 o 4 5 1 30.63 27.57 0.30 o 5 5 1 21.73 22.94 0.33 o 6 5 1 5.78 5.62 0.15 o 7 5 1 4.20 3.99 0.17 o 8 5 1 5.19 5.47 0.22 o -8 6 1 31.08 30.79 0.51 o -7 6 1 28.27 28.41 0.45 o -6 6 1 18.91 18.42 0.51 o -5 6 1 116.81 107.16 1.23 o -4 6 1 272.25 271.21 2.73 o -3 6 1 14.09 14.76 0.15 o -2 6 1 285.79 297.92 1.77 o -1 6 1 102.26 100.73 0.71 o 0 6 1 246.80 243.29 1.41 o 1 6 1 78.87 88.64 0.58 o 2 6 1 103.80 117.70 0.78 o 3 6 1 41.71 40.30 0.37 o 4 6 1 30.06 26.10 0.32 o 5 6 1 227.15 218.14 2.75 o 6 6 1 38.70 35.89 0.64 o 7 6 1 8.08 7.48 0.22 o 8 6 1 13.51 14.04 0.37 o -8 7 1 3.72 3.45 0.18 o -7 7 1 6.37 6.85 0.56 o -6 7 1 9.94 9.62 0.37 o -5 7 1 4.25 4.68 0.26 o -4 7 1 4.35 5.02 0.12 o -3 7 1 20.26 19.35 0.24 o -2 7 1 162.51 172.66 1.17 o -1 7 1 57.94 57.75 0.48 o 0 7 1 28.64 26.87 0.22 o 1 7 1 50.92 49.60 0.38 o 2 7 1 48.82 54.52 0.44 o 3 7 1 169.01 166.73 1.52 o 4 7 1 77.95 70.88 1.34 o 5 7 1 12.03 10.31 0.42 o 6 7 1 9.24 8.99 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1 14.83 14.19 0.37 o -4 11 1 19.98 19.78 0.57 o -3 11 1 25.19 24.81 0.68 o -2 11 1 53.09 55.36 1.56 o -1 11 1 4.20 4.06 0.17 o 0 11 1 6.45 7.12 0.31 o 1 11 1 5.50 6.52 0.24 o 2 11 1 1.64 1.71 0.27 o 3 11 1 7.79 8.29 0.39 o 4 11 1 36.85 40.30 1.07 o -1 12 1 7.62 8.05 0.33 o 0 12 1 43.30 41.24 1.03 o 1 12 1 0.81 0.48 0.35 o -10 0 2 0.90 1.11 0.28 o -9 0 2 0.01 0.00 0.16 o -8 0 2 85.94 83.44 1.06 o -7 0 2 394.20 390.11 3.73 o -6 0 2 64.68 66.95 0.58 o -5 0 2 77.73 71.20 0.57 o -4 0 2 298.89 309.63 2.18 o -3 0 2 1.30 1.65 0.05 o -2 0 2 3029.04 2915.86 18.84 o -1 0 2 47.90 53.41 0.40 o 0 0 2 37.33 35.76 0.28 o 1 0 2 267.00 250.21 1.64 o 2 0 2 134.32 143.83 1.02 o 3 0 2 1.34 2.39 0.06 o 4 0 2 11.25 11.25 0.14 o 5 0 2 178.83 170.08 1.44 o 6 0 2 0.42 0.24 0.08 o 7 0 2 24.75 19.29 0.32 o 8 0 2 0.18 0.28 0.17 o 9 0 2 25.89 27.95 1.55 o -9 1 2 22.81 23.93 0.37 o -8 1 2 4.44 5.12 0.14 o -7 1 2 43.23 40.87 0.39 o -6 1 2 791.94 760.73 4.43 o -5 1 2 125.67 133.77 0.74 o -4 1 2 246.46 268.01 1.38 o -3 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233.45 232.88 1.23 o 0 5 2 136.40 140.16 0.77 o 1 5 2 20.11 18.63 0.15 o 2 5 2 307.92 310.94 1.95 o 3 5 2 80.60 86.48 0.69 o 4 5 2 61.34 56.17 0.57 o 5 5 2 81.45 78.42 0.78 o 6 5 2 34.10 29.90 0.41 o 7 5 2 33.09 34.99 0.53 o 8 5 2 7.20 7.56 0.29 o -8 6 2 12.90 13.42 0.32 o -7 6 2 11.54 13.07 0.28 o -6 6 2 2.52 2.21 0.11 o -5 6 2 365.33 361.23 3.30 o -4 6 2 33.80 34.82 0.34 o -3 6 2 19.25 17.71 0.19 o -2 6 2 42.50 44.96 0.33 o -1 6 2 40.69 43.20 0.29 o 0 6 2 27.18 23.10 0.18 o 1 6 2 165.21 163.92 1.01 o 2 6 2 10.26 12.76 0.14 o 3 6 2 130.04 122.63 0.97 o 4 6 2 124.39 114.80 1.12 o 5 6 2 3.27 3.79 0.15 o 6 6 2 6.47 7.43 0.26 o 7 6 2 5.27 5.10 0.21 o -8 7 2 100.48 105.85 1.62 o -7 7 2 12.70 12.36 0.28 o -6 7 2 4.90 4.64 0.21 o -5 7 2 33.84 30.61 0.46 o -4 7 2 3.25 3.43 0.12 o -3 7 2 196.02 194.74 1.67 o -2 7 2 286.20 290.59 1.98 o -1 7 2 45.62 42.23 0.33 o 0 7 2 6.59 4.57 0.08 o 1 7 2 75.84 77.76 0.59 o 2 7 2 38.75 36.02 0.33 o 3 7 2 16.24 14.98 0.22 o 4 7 2 36.42 37.26 0.51 o 5 7 2 50.88 45.62 0.68 o 6 7 2 15.77 17.59 0.36 o 7 7 2 30.85 31.26 0.64 o -7 8 2 8.11 9.44 0.27 o -6 8 2 8.33 8.06 0.38 o -5 8 2 51.84 49.29 0.79 o -4 8 2 190.64 189.68 2.69 o -3 8 2 14.30 15.08 0.26 o -2 8 2 25.98 24.83 0.28 o -1 8 2 7.36 8.55 0.15 o 0 8 2 11.88 11.63 0.15 o 1 8 2 92.11 85.82 0.87 o 2 8 2 22.81 20.79 0.32 o 3 8 2 38.21 36.49 0.48 o 4 8 2 20.92 18.76 0.37 o 5 8 2 20.37 20.30 0.38 o 6 8 2 3.06 2.95 0.16 o -6 9 2 0.15 0.11 0.11 o -5 9 2 4.27 4.45 0.34 o -4 9 2 23.17 22.43 0.41 o -3 9 2 23.39 23.75 0.44 o -2 9 2 12.58 12.45 0.24 o -1 9 2 43.55 43.00 0.64 o 0 9 2 20.22 19.08 0.33 o 1 9 2 2.14 1.88 0.12 o 2 9 2 15.88 15.45 0.40 o 3 9 2 7.40 8.16 0.23 o 4 9 2 134.82 133.81 1.74 o 5 9 2 12.76 13.78 0.39 o 6 9 2 11.47 11.73 0.32 o -5 10 2 4.81 5.53 0.24 o -4 10 2 52.26 48.14 1.45 o -3 10 2 118.53 121.54 2.30 o -2 10 2 3.34 3.11 0.15 o -1 10 2 16.24 16.05 0.31 o 0 10 2 8.82 8.31 0.26 o 1 10 2 11.91 13.48 0.35 o 2 10 2 19.05 18.68 0.43 o 3 10 2 12.95 13.64 0.39 o 4 10 2 0.92 0.80 0.17 o 5 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