#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012579.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_2012579_Fobs loop_ _publ_author_name 'Seela, Frank' 'Rosemeyer, Helmut' 'Melenewski, Alexander' 'Heithoff, Eva-Maria' 'Eickmeier, Henning' 'Reuter, Hans' _publ_section_title ; The \a-D anomer of 5-aza-7-deaza-2'-deoxyguanosine ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o142 _journal_page_last o144 _journal_volume 58 _journal_year 2002 _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 107.460 _cell_angle_gamma 90.000 _cell_length_a 8.5397 _cell_length_b 7.1025 _cell_length_c 10.7187 _exptl_crystal_F_000 300.00 _reflns_d_resolution_high 0.8416 _[local]_cod_data_source_file jz1477Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' m001 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 114.33 _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 0 0 403.16 391.31 6.63 o 2 0 0 2322.18 2337.86 43.30 o 3 0 0 3077.40 3179.05 10.64 o 4 0 0 1137.03 1176.17 7.10 o 5 0 0 623.85 642.59 14.60 o 6 0 0 141.86 139.92 3.42 o 7 0 0 65.63 68.89 2.06 o 8 0 0 22.65 22.17 1.08 o 9 0 0 4.08 4.39 0.61 o 1 1 0 1074.02 1068.81 81.63 o 2 1 0 702.32 639.56 36.29 o 3 1 0 87.92 81.04 3.50 o 4 1 0 209.96 207.49 3.23 o 5 1 0 27.83 29.00 2.37 o 6 1 0 14.18 18.67 2.11 o 7 1 0 40.28 35.84 1.62 o 8 1 0 4.46 5.10 0.81 o 9 1 0 0.25 -0.43 0.43 o 0 2 0 739.25 727.14 34.43 o 1 2 0 280.07 309.78 20.90 o 2 2 0 30.05 28.14 2.94 o 3 2 0 352.98 372.96 23.43 o 4 2 0 134.61 129.86 12.68 o 5 2 0 43.55 46.56 2.58 o 6 2 0 32.28 30.62 1.84 o 7 2 0 70.86 74.72 3.52 o 8 2 0 28.76 28.21 1.20 o 9 2 0 16.20 17.94 0.78 o 1 3 0 408.57 404.72 29.81 o 2 3 0 1140.20 1234.09 73.11 o 3 3 0 1.71 1.09 0.60 o 4 3 0 165.94 173.47 15.02 o 5 3 0 112.17 111.58 14.52 o 6 3 0 20.66 20.06 1.37 o 7 3 0 10.84 10.15 1.46 o 8 3 0 66.71 69.33 1.52 o 9 3 0 9.33 8.72 0.58 o 0 4 0 211.84 221.07 9.32 o 1 4 0 328.36 361.31 31.60 o 2 4 0 429.87 463.72 37.09 o 3 4 0 81.10 79.41 3.70 o 4 4 0 7.73 7.73 1.40 o 5 4 0 102.59 103.34 14.28 o 6 4 0 275.40 274.76 27.74 o 7 4 0 74.83 70.65 6.35 o 8 4 0 1.87 1.51 0.53 o 1 5 0 37.41 34.35 2.60 o 2 5 0 71.39 70.74 8.57 o 3 5 0 31.77 26.38 3.26 o 4 5 0 2.91 1.26 0.97 o 5 5 0 24.32 19.39 3.75 o 6 5 0 26.16 25.80 1.33 o 7 5 0 9.67 11.09 2.68 o 0 6 0 224.23 232.55 10.38 o 1 6 0 189.11 171.68 12.88 o 2 6 0 231.51 229.92 14.56 o 3 6 0 119.89 109.11 9.03 o 4 6 0 49.21 48.37 8.22 o 5 6 0 55.75 53.41 3.77 o 6 6 0 2.57 1.94 1.00 o 1 7 0 31.39 27.93 1.39 o 2 7 0 69.26 72.57 9.88 o 3 7 0 11.62 11.47 0.80 o 4 7 0 23.22 23.95 1.98 o 5 7 0 0.64 0.65 0.42 o 0 8 0 0.92 1.44 0.39 o 1 8 0 0.40 0.98 0.49 o 2 8 0 4.49 5.84 0.72 o 3 8 0 2.82 3.02 0.44 o -9 0 1 53.00 52.52 2.76 o -8 0 1 48.29 43.39 2.05 o -7 0 1 50.24 49.82 3.67 o -6 0 1 0.22 0.10 1.09 o -5 0 1 4.79 3.52 0.75 o -4 0 1 1.49 11.26 0.91 o -3 0 1 496.95 496.52 3.83 o -2 0 1 448.87 379.25 18.90 o -1 0 1 11.37 9.05 0.38 o 0 0 1 257.88 392.76 39.36 o 1 0 1 9.99 11.08 0.46 o 2 0 1 215.16 195.66 3.60 o 3 0 1 188.73 202.08 2.67 o 4 0 1 42.79 48.36 2.49 o 5 0 1 109.07 113.09 2.71 o 6 0 1 6.76 9.63 1.08 o 7 0 1 148.22 153.14 7.05 o 8 0 1 19.95 20.12 1.46 o 9 0 1 9.84 11.45 0.62 o -9 1 1 12.18 11.89 0.80 o -8 1 1 45.28 44.84 1.73 o -7 1 1 4.34 2.68 1.35 o -6 1 1 179.34 182.53 4.46 o -5 1 1 579.79 555.09 6.55 o -4 1 1 266.15 262.49 3.49 o -3 1 1 383.24 354.14 15.38 o -2 1 1 165.01 135.51 6.66 o -1 1 1 2513.57 2608.74 241.45 o 0 1 1 1497.95 1459.37 55.10 o 1 1 1 834.42 813.38 21.11 o 2 1 1 278.81 287.33 11.19 o 3 1 1 240.77 249.84 6.75 o 4 1 1 213.44 206.66 3.35 o 5 1 1 11.40 10.41 1.96 o 6 1 1 13.82 13.06 1.26 o 7 1 1 56.74 53.04 1.85 o 8 1 1 6.29 5.82 0.67 o 9 1 1 3.90 3.97 0.48 o -9 2 1 10.75 10.83 0.75 o -8 2 1 31.61 32.24 1.30 o -7 2 1 71.18 66.32 3.05 o -6 2 1 20.78 17.18 1.44 o -5 2 1 128.35 124.80 7.56 o -4 2 1 401.44 396.81 37.08 o -3 2 1 148.34 142.80 6.32 o -2 2 1 1123.03 1169.74 127.93 o -1 2 1 784.86 784.77 74.29 o 0 2 1 231.34 232.67 7.93 o 1 2 1 1376.08 1324.14 58.07 o 2 2 1 237.18 229.57 13.24 o 3 2 1 37.45 43.06 6.63 o 4 2 1 8.19 10.43 1.29 o 5 2 1 48.72 48.57 4.87 o 6 2 1 23.94 24.28 2.04 o 7 2 1 74.03 71.67 2.01 o 8 2 1 90.45 94.87 4.54 o 9 2 1 25.04 24.94 0.80 o -9 3 1 16.44 16.82 2.03 o -8 3 1 39.02 41.09 2.99 o -7 3 1 45.49 42.61 2.47 o -6 3 1 20.50 21.90 1.88 o -5 3 1 194.91 208.91 25.62 o -4 3 1 185.20 181.52 17.26 o -3 3 1 508.12 531.50 46.21 o -2 3 1 172.17 184.00 11.71 o -1 3 1 543.27 620.27 42.81 o 0 3 1 50.92 45.51 1.73 o 1 3 1 270.39 314.38 6.20 o 2 3 1 353.53 394.22 13.88 o 3 3 1 349.97 400.71 22.74 o 4 3 1 20.09 18.95 1.48 o 5 3 1 5.77 3.68 1.04 o 6 3 1 86.85 92.92 7.40 o 7 3 1 33.96 34.06 2.37 o 8 3 1 1.39 2.38 0.56 o -8 4 1 11.35 13.56 2.38 o -7 4 1 10.72 10.99 0.95 o -6 4 1 4.02 2.07 1.18 o -5 4 1 15.06 15.25 1.34 o -4 4 1 25.25 26.92 2.50 o -3 4 1 213.78 232.97 20.65 o -2 4 1 193.88 205.34 19.46 o -1 4 1 14.87 13.26 1.11 o 0 4 1 445.19 436.62 11.74 o 1 4 1 97.96 95.09 2.30 o 2 4 1 238.77 243.62 11.06 o 3 4 1 36.00 36.76 1.77 o 4 4 1 5.40 2.43 1.10 o 5 4 1 144.52 144.57 18.35 o 6 4 1 38.52 36.81 3.48 o 7 4 1 6.62 6.28 1.84 o 8 4 1 5.76 6.17 0.57 o -8 5 1 4.34 3.18 0.47 o -7 5 1 45.29 43.35 5.25 o -6 5 1 38.56 42.97 4.01 o -5 5 1 24.40 23.06 2.47 o -4 5 1 48.96 48.84 5.80 o -3 5 1 28.48 24.20 1.59 o -2 5 1 308.63 319.84 19.32 o -1 5 1 226.02 232.23 14.00 o 0 5 1 81.79 86.50 2.98 o 1 5 1 99.61 106.75 2.79 o 2 5 1 15.79 16.55 1.83 o 3 5 1 76.05 80.86 5.04 o 4 5 1 11.93 9.43 1.57 o 5 5 1 119.81 111.12 12.84 o 6 5 1 84.73 78.79 8.87 o 7 5 1 6.54 6.29 0.64 o -7 6 1 16.04 18.22 1.58 o -6 6 1 3.37 3.69 0.61 o -5 6 1 0.58 0.57 0.58 o -4 6 1 9.88 10.29 0.87 o -3 6 1 90.99 98.19 5.39 o -2 6 1 25.04 22.09 1.50 o -1 6 1 79.00 73.85 5.87 o 0 6 1 35.38 32.44 1.15 o 1 6 1 93.98 93.48 2.40 o 2 6 1 22.93 22.91 1.29 o 3 6 1 27.61 26.21 1.27 o 4 6 1 5.10 4.24 0.75 o 5 6 1 23.40 24.16 2.84 o 6 6 1 0.82 1.77 0.48 o -5 7 1 7.85 9.45 1.43 o -4 7 1 10.35 9.53 1.31 o -3 7 1 22.77 22.93 2.80 o -2 7 1 80.93 84.11 7.50 o -1 7 1 37.28 36.56 1.51 o 0 7 1 35.16 33.64 0.90 o 1 7 1 39.42 41.63 2.32 o 2 7 1 4.59 3.91 2.00 o 3 7 1 23.37 26.23 2.38 o 4 7 1 3.21 3.08 0.49 o 5 7 1 0.59 1.28 0.44 o -3 8 1 10.85 11.61 0.60 o -2 8 1 23.19 26.67 1.88 o -1 8 1 4.27 3.87 0.68 o 0 8 1 7.55 7.58 0.41 o 1 8 1 15.75 17.70 1.46 o 2 8 1 0.72 0.77 0.42 o -10 0 2 2.10 1.41 0.38 o -9 0 2 0.42 0.44 0.40 o -8 0 2 0.14 0.73 0.44 o -7 0 2 15.51 15.77 1.21 o -6 0 2 52.47 54.57 2.14 o -5 0 2 17.08 17.16 1.23 o -4 0 2 20.43 20.24 1.53 o -3 0 2 919.19 924.29 23.20 o -2 0 2 13070.57 12648.54 169.60 o -1 0 2 705.12 655.28 12.12 o 0 0 2 868.19 960.15 27.41 o 1 0 2 886.45 866.21 18.35 o 2 0 2 13.76 14.71 0.79 o 3 0 2 489.59 470.75 4.33 o 4 0 2 88.04 98.72 2.38 o 5 0 2 4.23 1.92 0.89 o 6 0 2 8.32 6.22 1.19 o 7 0 2 6.60 4.26 0.83 o 8 0 2 0.18 0.07 0.45 o 9 0 2 6.70 6.36 0.50 o -9 1 2 5.33 5.96 0.63 o -8 1 2 39.40 39.53 1.85 o -7 1 2 14.09 14.42 1.56 o -6 1 2 11.79 14.43 1.74 o -5 1 2 34.72 31.81 2.85 o -4 1 2 66.18 63.80 1.77 o -3 1 2 74.02 73.12 1.69 o -2 1 2 2195.54 2110.88 174.21 o -1 1 2 2095.80 2078.01 240.88 o 0 1 2 891.38 877.32 34.65 o 1 1 2 289.98 281.91 4.02 o 2 1 2 652.98 693.86 21.34 o 3 1 2 631.70 672.29 22.74 o 4 1 2 153.35 158.87 3.11 o 5 1 2 89.46 86.21 2.71 o 6 1 2 93.60 86.95 3.88 o 7 1 2 11.24 10.46 0.98 o 8 1 2 56.65 58.21 3.03 o 9 1 2 19.95 19.66 0.69 o -9 2 2 25.60 29.83 1.05 o -8 2 2 14.38 15.19 0.92 o -7 2 2 61.27 58.33 2.74 o -6 2 2 2.25 3.07 0.99 o -5 2 2 35.22 41.52 4.55 o -4 2 2 148.35 146.60 9.67 o -3 2 2 295.79 314.95 27.28 o -2 2 2 66.84 69.98 8.14 o -1 2 2 763.72 782.67 72.68 o 0 2 2 456.69 465.90 19.29 o 1 2 2 787.91 792.44 10.63 o 2 2 2 398.88 442.73 17.09 o 3 2 2 81.50 84.94 4.65 o 4 2 2 188.18 188.13 15.19 o 5 2 2 145.87 140.31 14.34 o 6 2 2 79.47 80.06 6.21 o 7 2 2 19.72 19.21 1.17 o 8 2 2 43.06 47.17 1.50 o -9 3 2 11.41 14.22 1.97 o -8 3 2 30.35 28.99 3.61 o -7 3 2 14.98 15.26 1.12 o -6 3 2 36.65 37.02 5.93 o -5 3 2 61.87 55.76 10.23 o -4 3 2 36.70 45.00 5.13 o -3 3 2 112.25 120.92 14.18 o -2 3 2 44.57 43.81 3.02 o -1 3 2 331.70 317.07 15.71 o 0 3 2 771.41 804.44 25.08 o 1 3 2 290.78 287.68 6.05 o 2 3 2 102.42 119.17 5.55 o 3 3 2 271.47 280.77 26.41 o 4 3 2 75.32 73.50 6.72 o 5 3 2 101.37 100.88 10.01 o 6 3 2 43.38 40.33 5.35 o 7 3 2 51.99 51.99 4.91 o 8 3 2 2.42 1.58 0.72 o -8 4 2 47.12 47.01 1.27 o -7 4 2 110.41 113.52 11.43 o -6 4 2 5.01 4.90 1.03 o -5 4 2 3.91 4.08 1.22 o -4 4 2 86.99 97.00 8.64 o -3 4 2 148.50 159.68 17.37 o -2 4 2 87.73 87.04 8.48 o -1 4 2 43.25 54.05 3.03 o 0 4 2 204.83 223.33 7.44 o 1 4 2 216.38 236.32 10.34 o 2 4 2 30.69 29.87 1.66 o 3 4 2 58.57 65.24 6.71 o 4 4 2 154.58 152.09 5.50 o 5 4 2 175.60 169.54 17.26 o 6 4 2 8.27 7.41 0.97 o 7 4 2 22.94 23.82 2.96 o -8 5 2 9.44 10.62 0.62 o -7 5 2 1.62 1.14 0.64 o -6 5 2 14.23 14.24 2.34 o -5 5 2 55.11 60.86 8.27 o -4 5 2 172.61 167.79 19.89 o -3 5 2 41.17 47.53 7.05 o -2 5 2 310.16 307.00 18.19 o -1 5 2 229.16 232.49 23.55 o 0 5 2 20.93 20.14 1.26 o 1 5 2 126.92 119.62 2.90 o 2 5 2 31.63 27.80 1.58 o 3 5 2 41.00 35.38 1.60 o 4 5 2 184.72 169.01 7.55 o 5 5 2 5.57 5.46 0.77 o 6 5 2 10.10 10.09 0.79 o 7 5 2 8.89 10.63 0.67 o -7 6 2 13.94 12.57 0.64 o -6 6 2 13.93 12.55 1.69 o -5 6 2 78.39 80.09 6.62 o -4 6 2 36.70 41.46 4.86 o -3 6 2 64.22 66.76 8.73 o -2 6 2 113.21 114.10 4.87 o -1 6 2 192.30 187.14 10.73 o 0 6 2 326.44 321.75 9.99 o 1 6 2 139.33 138.40 5.43 o 2 6 2 10.46 12.26 1.01 o 3 6 2 52.46 53.25 1.59 o 4 6 2 3.32 1.67 0.75 o 5 6 2 24.55 23.39 3.36 o 6 6 2 2.05 2.21 0.45 o -5 7 2 3.92 3.81 0.60 o -4 7 2 2.21 1.88 0.54 o -3 7 2 18.77 19.26 2.06 o -2 7 2 13.34 15.31 0.94 o -1 7 2 12.38 10.78 1.51 o 0 7 2 73.58 74.59 3.50 o 1 7 2 20.34 17.85 1.69 o 2 7 2 5.74 4.83 0.67 o 3 7 2 9.82 10.79 0.73 o 4 7 2 2.01 2.28 0.53 o -3 8 2 2.85 2.37 0.92 o -2 8 2 3.88 3.49 0.55 o -1 8 2 1.42 2.36 0.47 o 0 8 2 20.68 21.83 1.28 o 1 8 2 4.20 4.27 0.49 o 2 8 2 6.22 7.98 0.80 o -10 0 3 1.53 1.23 0.37 o -9 0 3 11.51 12.20 0.80 o -8 0 3 20.71 20.83 1.18 o -7 0 3 168.22 177.82 3.35 o -6 0 3 33.19 30.40 2.41 o -5 0 3 561.78 565.14 5.58 o -4 0 3 415.08 421.78 9.09 o -3 0 3 48.06 49.51 1.50 o -2 0 3 9353.91 9418.36 143.02 o -1 0 3 27.22 28.20 1.27 o 0 0 3 0.90 7.91 1.92 o 1 0 3 101.40 105.65 3.98 o 2 0 3 1647.10 1736.97 34.68 o 3 0 3 73.07 80.93 2.72 o 4 0 3 258.13 265.40 3.94 o 5 0 3 47.45 41.77 1.85 o 6 0 3 32.00 30.95 1.47 o 7 0 3 5.74 5.12 0.61 o 8 0 3 1.75 1.94 0.46 o -10 1 3 1.23 1.19 0.42 o -9 1 3 5.55 6.43 1.52 o -8 1 3 33.08 26.91 1.31 o -7 1 3 52.46 48.21 3.52 o -6 1 3 5.46 1.80 1.07 o -5 1 3 40.98 37.70 1.75 o -4 1 3 220.46 211.73 3.25 o -3 1 3 348.28 328.34 17.81 o -2 1 3 1708.94 1625.95 148.35 o -1 1 3 432.11 414.55 38.40 o 0 1 3 28.11 29.72 1.18 o 1 1 3 929.27 915.83 5.19 o 2 1 3 312.15 331.38 11.57 o 3 1 3 147.42 154.33 7.34 o 4 1 3 325.05 325.93 4.62 o 5 1 3 105.23 99.54 3.64 o 6 1 3 24.59 20.92 1.29 o 7 1 3 19.04 19.97 1.43 o 8 1 3 31.73 33.65 3.71 o -9 2 3 23.78 20.27 1.05 o -8 2 3 12.73 14.23 1.03 o -7 2 3 8.50 8.02 1.07 o -6 2 3 6.11 7.07 1.04 o -5 2 3 26.02 25.35 1.53 o -4 2 3 156.72 169.35 9.24 o -3 2 3 97.05 93.73 10.78 o -2 2 3 112.53 109.92 10.65 o -1 2 3 407.40 405.47 46.40 o 0 2 3 261.47 260.41 10.88 o 1 2 3 34.91 36.64 1.36 o 2 2 3 355.06 386.55 6.83 o 3 2 3 124.40 125.79 7.35 o 4 2 3 127.41 138.32 7.01 o 5 2 3 446.93 432.11 17.93 o 6 2 3 273.60 260.87 6.90 o 7 2 3 55.19 52.83 5.99 o 8 2 3 0.69 1.53 0.57 o -9 3 3 6.94 8.02 0.66 o -8 3 3 8.69 7.93 0.92 o -7 3 3 42.22 49.98 6.60 o -6 3 3 216.44 215.15 14.50 o -5 3 3 98.46 97.28 11.26 o -4 3 3 279.55 275.09 27.64 o -3 3 3 212.95 207.27 19.18 o -2 3 3 8.38 10.39 1.00 o -1 3 3 546.19 590.90 59.41 o 0 3 3 470.46 480.90 19.54 o 1 3 3 80.45 78.80 2.69 o 2 3 3 158.98 151.34 6.57 o 3 3 3 119.59 116.41 5.66 o 4 3 3 87.68 90.16 2.66 o 5 3 3 26.86 24.87 1.45 o 6 3 3 77.38 81.45 4.98 o 7 3 3 25.22 25.89 1.00 o 8 3 3 1.22 0.96 0.38 o -8 4 3 28.94 32.86 1.11 o -7 4 3 22.04 21.73 1.24 o -6 4 3 23.33 21.89 1.38 o -5 4 3 22.18 20.28 1.59 o -4 4 3 74.97 81.53 7.84 o -3 4 3 48.26 46.99 3.11 o -2 4 3 67.76 68.82 9.95 o -1 4 3 49.94 48.99 5.17 o 0 4 3 177.91 207.42 7.31 o 1 4 3 2.91 1.91 0.68 o 2 4 3 4.17 1.84 1.33 o 3 4 3 133.86 133.21 6.83 o 4 4 3 246.48 240.70 15.26 o 5 4 3 12.61 11.82 2.66 o 6 4 3 23.83 23.69 1.07 o 7 4 3 6.96 6.97 1.32 o -8 5 3 4.03 3.61 0.47 o -7 5 3 0.34 1.60 0.70 o -6 5 3 50.64 50.90 5.27 o -5 5 3 24.10 24.67 3.30 o -4 5 3 114.56 110.76 10.14 o -3 5 3 3.53 5.58 1.04 o -2 5 3 47.71 46.58 2.13 o -1 5 3 52.80 51.87 7.43 o 0 5 3 23.26 22.83 1.04 o 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