#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015035.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_2015035_Fobs loop_ _publ_author_name 'Seela, Frank' 'Jawalekar, Anup M.' 'Budow, Simone' 'Eickmeier, Henning' _publ_section_title ; 8-Aza-7-deaza-2'-deoxy-2-(methylsulfanyl)adenosine ; _journal_coeditor_code JZ1745 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o562 _journal_page_last o564 _journal_volume 61 _journal_year 2005 _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 98.563 _cell_angle_gamma 90.000 _cell_length_a 9.4470 _cell_length_b 6.6805 _cell_length_c 10.6102 _exptl_crystal_F_000 312.00 _reflns_d_resolution_high 0.7331 _[local]_cod_data_source_file jz1745Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Aj005 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 114.49 _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 0 430.08 443.50 5.17 o 2 0 0 2077.87 2139.15 14.83 o 3 0 0 547.34 721.61 9.93 o 4 0 0 2.99 12.24 0.37 o 5 0 0 26.48 25.51 0.80 o 6 0 0 553.14 581.54 25.90 o 7 0 0 1.17 1.11 0.35 o 8 0 0 1.03 1.78 0.28 o 9 0 0 50.74 47.26 1.26 o 10 0 0 2.38 2.28 0.24 o 11 0 0 8.83 7.35 0.43 o 12 0 0 9.62 8.77 0.41 o 1 1 0 611.48 584.97 5.95 o 2 1 0 560.61 764.42 15.56 o 3 1 0 669.69 594.72 9.26 o 4 1 0 101.64 115.88 4.09 o 5 1 0 16.05 11.23 0.30 o 6 1 0 385.33 369.28 10.47 o 7 1 0 405.32 364.49 11.29 o 8 1 0 53.52 51.83 2.80 o 9 1 0 15.40 14.37 0.40 o 10 1 0 23.37 22.26 0.76 o 11 1 0 6.94 8.13 0.63 o 12 1 0 12.60 15.81 0.55 o 0 2 0 13107.84 12651.93 52.99 o 1 2 0 8171.50 7467.99 61.61 o 2 2 0 378.99 400.30 7.78 o 3 2 0 75.97 84.84 5.77 o 4 2 0 198.82 182.28 6.75 o 5 2 0 44.60 41.94 1.87 o 6 2 0 383.27 380.23 11.01 o 7 2 0 16.51 17.30 0.71 o 8 2 0 4.02 2.78 0.37 o 9 2 0 59.63 57.25 1.62 o 10 2 0 8.39 8.01 0.41 o 11 2 0 0.74 1.24 0.34 o 12 2 0 32.44 33.23 2.18 o 1 3 0 395.38 486.32 10.00 o 2 3 0 590.01 562.92 13.12 o 3 3 0 7.31 6.35 0.39 o 4 3 0 29.85 25.05 0.46 o 5 3 0 3.28 4.27 0.43 o 6 3 0 207.58 195.00 5.29 o 7 3 0 99.57 91.30 2.57 o 8 3 0 224.31 211.14 6.11 o 9 3 0 4.88 4.83 0.29 o 10 3 0 1.19 1.15 0.24 o 11 3 0 21.91 24.76 0.76 o 12 3 0 0.16 0.11 0.28 o 0 4 0 2682.48 2778.75 93.20 o 1 4 0 1673.16 1745.14 45.96 o 2 4 0 39.68 46.23 1.30 o 3 4 0 28.44 32.06 1.64 o 4 4 0 6.53 10.21 0.50 o 5 4 0 3.06 3.96 0.21 o 6 4 0 84.29 83.30 4.42 o 7 4 0 53.91 49.99 1.34 o 8 4 0 1.09 0.94 0.21 o 9 4 0 7.58 7.53 0.49 o 10 4 0 0.68 1.44 0.26 o 11 4 0 1.97 2.22 0.63 o 1 5 0 168.89 188.86 5.13 o 2 5 0 19.60 17.17 0.99 o 3 5 0 30.07 32.61 0.84 o 4 5 0 6.43 6.12 0.30 o 5 5 0 50.11 42.25 1.30 o 6 5 0 17.91 15.82 0.52 o 7 5 0 76.76 75.89 2.53 o 8 5 0 62.80 60.21 1.68 o 9 5 0 5.93 6.47 0.36 o 10 5 0 9.32 10.21 0.69 o 0 6 0 845.35 816.60 27.88 o 1 6 0 161.20 176.37 4.92 o 2 6 0 70.88 66.91 2.31 o 3 6 0 24.25 26.77 1.29 o 4 6 0 11.70 12.50 0.59 o 5 6 0 2.70 2.48 0.28 o 6 6 0 23.05 24.00 0.77 o 7 6 0 2.88 3.81 0.65 o 8 6 0 3.03 2.88 0.49 o 9 6 0 1.65 1.84 0.35 o 1 7 0 29.85 34.20 1.16 o 2 7 0 4.45 3.90 0.30 o 3 7 0 5.73 7.35 0.49 o 4 7 0 0.70 1.09 0.23 o 5 7 0 2.71 2.59 0.28 o 6 7 0 21.98 17.98 0.55 o 7 7 0 16.35 14.85 0.56 o 8 7 0 26.54 24.60 1.03 o 0 8 0 117.20 113.17 3.76 o 1 8 0 82.14 81.26 3.01 o 2 8 0 0.79 0.50 0.26 o 3 8 0 0.38 0.07 0.22 o 4 8 0 1.86 2.08 0.78 o 5 8 0 0.55 1.01 0.25 o 6 8 0 1.21 0.92 0.37 o 1 9 0 2.48 2.67 0.34 o 2 9 0 1.72 1.92 0.41 o -12 0 1 0.11 0.99 0.28 o -11 0 1 13.15 17.72 0.71 o -10 0 1 13.26 10.38 0.34 o -9 0 1 94.86 89.99 2.64 o -8 0 1 4.99 4.88 0.28 o -7 0 1 189.47 178.70 4.65 o -6 0 1 14.33 13.34 0.52 o -5 0 1 65.17 110.26 4.35 o -4 0 1 2.02 1.25 0.11 o -3 0 1 57.67 32.78 1.49 o -2 0 1 614.77 726.75 7.26 o -1 0 1 559.98 558.15 6.94 o 0 0 1 2084.27 1156.47 8.28 o 1 0 1 296.20 333.17 4.04 o 2 0 1 547.13 670.90 7.35 o 3 0 1 203.46 179.80 4.67 o 4 0 1 1811.05 1705.46 26.65 o 5 0 1 92.95 95.82 4.42 o 6 0 1 36.35 32.21 1.09 o 7 0 1 37.71 31.09 0.74 o 8 0 1 250.40 231.39 9.50 o 9 0 1 21.42 18.91 0.53 o 10 0 1 20.00 17.88 1.06 o 11 0 1 17.88 20.52 0.61 o 12 0 1 5.78 6.35 0.43 o -12 1 1 0.77 0.95 0.26 o -11 1 1 3.55 3.86 0.29 o -10 1 1 5.80 5.51 0.29 o -9 1 1 79.14 72.01 3.08 o -8 1 1 42.17 40.64 1.39 o -7 1 1 35.64 40.24 1.26 o -6 1 1 62.17 65.49 4.63 o -5 1 1 869.50 877.67 14.13 o -4 1 1 1639.24 1735.55 47.11 o -3 1 1 37.63 65.56 4.40 o -2 1 1 409.63 474.61 6.73 o -1 1 1 4748.44 4440.33 25.75 o 0 1 1 562.87 464.20 7.40 o 1 1 1 2925.29 2471.32 13.33 o 2 1 1 836.82 851.29 9.34 o 3 1 1 181.32 191.42 5.12 o 4 1 1 24.99 20.77 1.36 o 5 1 1 216.28 219.98 7.59 o 6 1 1 35.20 45.92 3.69 o 7 1 1 571.36 585.07 14.29 o 8 1 1 253.56 244.60 6.27 o 9 1 1 26.78 26.58 0.93 o 10 1 1 7.00 8.01 0.36 o 11 1 1 0.21 0.34 0.22 o 12 1 1 10.21 9.56 0.43 o -12 2 1 25.54 30.47 1.87 o -11 2 1 9.12 7.93 0.58 o -10 2 1 16.65 20.41 0.80 o -9 2 1 0.42 0.73 0.18 o -8 2 1 100.45 90.35 5.54 o -7 2 1 23.06 27.35 1.60 o -6 2 1 46.81 44.08 1.40 o -5 2 1 48.66 69.06 3.41 o -4 2 1 157.02 160.35 6.92 o -3 2 1 450.87 444.25 14.72 o -2 2 1 125.46 137.70 3.26 o -1 2 1 477.41 439.81 7.89 o 0 2 1 2340.29 2534.46 18.12 o 1 2 1 138.54 166.28 4.85 o 2 2 1 404.26 425.64 10.13 o 3 2 1 37.49 34.19 3.13 o 4 2 1 162.92 163.85 4.28 o 5 2 1 320.88 293.24 12.05 o 6 2 1 9.33 9.71 0.77 o 7 2 1 132.99 125.83 4.18 o 8 2 1 94.76 90.61 2.56 o 9 2 1 3.71 4.51 0.28 o 10 2 1 32.82 32.46 0.73 o 11 2 1 7.15 7.39 0.37 o 12 2 1 0.28 -0.19 0.26 o -12 3 1 3.66 4.74 0.37 o -11 3 1 20.25 21.98 0.61 o -10 3 1 2.19 2.04 0.28 o -9 3 1 36.15 35.07 1.12 o -8 3 1 44.22 42.31 1.42 o -7 3 1 18.27 17.11 0.45 o -6 3 1 23.69 18.43 1.44 o -5 3 1 782.16 760.99 15.70 o -4 3 1 249.73 229.69 6.47 o -3 3 1 102.71 147.96 3.89 o -2 3 1 294.56 339.03 9.05 o -1 3 1 197.59 167.13 13.40 o 0 3 1 1098.63 1153.78 18.87 o 1 3 1 117.16 122.49 3.32 o 2 3 1 819.27 832.53 13.31 o 3 3 1 51.60 66.47 1.94 o 4 3 1 35.69 33.03 1.12 o 5 3 1 56.81 65.24 4.22 o 6 3 1 207.56 222.01 8.30 o 7 3 1 60.79 63.69 2.02 o 8 3 1 357.75 360.14 9.18 o 9 3 1 13.77 12.17 0.46 o 10 3 1 19.35 20.61 0.61 o 11 3 1 17.81 16.28 0.87 o -11 4 1 0.25 0.07 0.24 o -10 4 1 0.29 0.49 0.24 o -9 4 1 0.95 0.99 0.22 o -8 4 1 74.13 80.61 2.48 o -7 4 1 4.43 5.49 0.54 o -6 4 1 3.08 2.51 0.21 o -5 4 1 150.51 156.21 4.02 o -4 4 1 17.97 13.22 0.40 o -3 4 1 68.91 66.63 2.15 o -2 4 1 132.55 124.93 5.71 o -1 4 1 280.59 331.10 9.59 o 0 4 1 511.00 487.15 9.20 o 1 4 1 14.27 15.47 0.65 o 2 4 1 52.39 56.58 1.83 o 3 4 1 52.03 52.80 1.52 o 4 4 1 5.60 5.43 0.24 o 5 4 1 84.25 80.78 2.72 o 6 4 1 4.90 3.55 0.25 o 7 4 1 90.88 78.69 6.44 o 8 4 1 13.85 14.48 0.42 o 9 4 1 2.72 2.87 0.28 o 10 4 1 9.82 10.73 0.42 o 11 4 1 3.14 3.29 0.43 o -10 5 1 4.35 4.50 1.04 o -9 5 1 2.31 2.42 0.35 o -8 5 1 26.66 25.43 0.90 o -7 5 1 11.77 12.40 0.49 o -6 5 1 27.71 26.16 0.78 o -5 5 1 122.56 132.77 3.62 o -4 5 1 151.18 147.27 4.10 o -3 5 1 6.46 5.21 0.37 o -2 5 1 15.96 20.94 0.66 o -1 5 1 206.28 212.31 5.80 o 0 5 1 37.35 36.49 1.10 o 1 5 1 123.90 122.94 3.42 o 2 5 1 11.24 12.95 0.71 o 3 5 1 28.69 29.03 1.07 o 4 5 1 21.22 19.33 1.16 o 5 5 1 57.71 61.69 1.93 o 6 5 1 64.37 66.59 1.60 o 7 5 1 83.69 89.33 3.21 o 8 5 1 52.61 53.62 2.13 o 9 5 1 32.20 32.67 1.32 o 10 5 1 2.07 1.74 0.35 o -9 6 1 4.41 4.53 0.36 o -8 6 1 11.40 11.83 0.45 o -7 6 1 2.38 2.34 0.26 o -6 6 1 1.17 1.08 0.26 o -5 6 1 16.70 17.04 0.56 o -4 6 1 2.86 2.49 0.24 o -3 6 1 31.84 32.16 1.19 o -2 6 1 10.94 9.23 0.77 o -1 6 1 52.03 50.02 2.54 o 0 6 1 186.80 196.17 5.95 o 1 6 1 10.72 8.91 0.33 o 2 6 1 9.71 12.20 0.65 o 3 6 1 10.49 9.44 0.50 o 4 6 1 28.15 27.13 0.95 o 5 6 1 0.41 0.35 0.21 o 6 6 1 12.66 10.90 0.41 o 7 6 1 14.49 12.03 0.43 o 8 6 1 16.59 13.94 0.49 o 9 6 1 0.69 0.52 0.29 o -8 7 1 9.28 10.10 0.69 o -7 7 1 4.16 3.75 0.40 o -6 7 1 3.84 3.70 0.32 o -5 7 1 19.14 21.32 1.62 o -4 7 1 37.51 38.83 1.92 o -3 7 1 0.30 0.66 0.25 o -2 7 1 1.66 1.72 0.27 o -1 7 1 28.80 29.89 0.75 o 0 7 1 9.65 8.49 0.28 o 1 7 1 21.24 24.69 1.01 o 2 7 1 1.79 1.35 0.24 o 3 7 1 8.01 8.36 0.37 o 4 7 1 0.87 1.00 0.45 o 5 7 1 4.59 5.26 0.34 o 6 7 1 17.87 18.62 0.58 o 7 7 1 25.31 26.91 2.02 o -6 8 1 6.37 6.21 0.50 o -5 8 1 2.72 3.05 0.43 o -4 8 1 2.54 2.03 0.31 o -3 8 1 0.05 0.38 0.26 o -2 8 1 6.13 5.78 0.37 o -1 8 1 30.64 26.60 0.66 o 0 8 1 29.81 28.27 0.59 o 1 8 1 8.46 8.21 0.52 o 2 8 1 1.70 1.67 0.35 o 3 8 1 0.10 0.19 0.22 o 4 8 1 0.08 -0.17 0.28 o 5 8 1 3.31 3.34 0.36 o -1 9 1 0.42 0.34 0.34 o 0 9 1 10.49 9.80 0.38 o 1 9 1 1.16 0.75 0.29 o -12 0 2 1.46 1.55 0.26 o -11 0 2 14.77 16.01 0.45 o -10 0 2 0.47 0.12 0.20 o -9 0 2 44.17 37.52 1.34 o -8 0 2 33.91 30.96 0.84 o -7 0 2 16.24 14.76 1.32 o -6 0 2 11.62 16.88 0.67 o -5 0 2 1253.82 1247.77 37.30 o -4 0 2 0.51 0.95 0.11 o -3 0 2 939.46 1052.00 11.44 o -2 0 2 59.18 57.96 1.57 o -1 0 2 2751.78 2544.54 26.12 o 0 0 2 592.98 659.57 6.49 o 1 0 2 18.46 23.35 0.66 o 2 0 2 1061.84 1020.29 16.20 o 3 0 2 1011.28 1086.81 19.91 o 4 0 2 413.02 421.63 12.50 o 5 0 2 647.64 659.47 12.85 o 6 0 2 6.63 4.45 0.37 o 7 0 2 54.75 57.85 1.71 o 8 0 2 543.43 523.21 32.28 o 9 0 2 53.80 50.64 1.24 o 10 0 2 2.76 2.00 0.24 o 11 0 2 8.12 8.09 0.46 o 12 0 2 23.87 23.07 0.84 o -12 1 2 0.42 0.36 0.25 o -11 1 2 1.80 1.16 0.49 o -10 1 2 10.12 10.27 0.39 o -9 1 2 1.30 1.17 0.24 o -8 1 2 106.06 108.68 3.10 o -7 1 2 3.32 2.50 0.18 o -6 1 2 14.42 11.01 0.65 o -5 1 2 0.73 1.08 0.22 o -4 1 2 450.42 469.89 13.32 o -3 1 2 169.91 134.45 6.23 o -2 1 2 2170.09 2311.82 35.17 o -1 1 2 438.18 420.93 10.13 o 0 1 2 1166.86 1408.92 15.55 o 1 1 2 193.55 121.42 3.48 o 2 1 2 254.41 204.04 5.08 o 3 1 2 157.87 154.23 7.09 o 4 1 2 121.29 114.18 3.13 o 5 1 2 103.33 102.98 2.98 o 6 1 2 193.17 185.58 4.77 o 7 1 2 81.07 75.97 6.92 o 8 1 2 81.58 82.54 2.52 o 9 1 2 13.89 12.92 0.64 o 10 1 2 0.89 1.48 0.47 o 11 1 2 0.40 0.77 0.25 o 12 1 2 0.70 0.72 0.29 o -12 2 2 0.34 0.21 0.26 o -11 2 2 0.65 0.78 0.24 o -10 2 2 7.19 7.50 0.62 o -9 2 2 31.74 27.80 1.47 o -8 2 2 64.18 68.76 4.91 o -7 2 2 107.98 108.28 3.84 o -6 2 2 188.44 199.74 5.35 o -5 2 2 140.49 128.72 3.71 o -4 2 2 503.35 542.93 11.12 o -3 2 2 68.24 80.97 2.33 o -2 2 2 72.45 111.59 2.90 o -1 2 2 410.84 466.28 8.24 o 0 2 2 381.92 368.57 7.31 o 1 2 2 1005.42 914.98 11.73 o 2 2 2 357.89 374.31 14.67 o 3 2 2 832.69 739.13 42.41 o 4 2 2 223.75 241.74 7.90 o 5 2 2 352.19 322.14 10.18 o 6 2 2 61.31 63.78 1.95 o 7 2 2 378.88 377.10 18.85 o 8 2 2 146.58 145.49 4.04 o 9 2 2 176.56 168.51 14.39 o 10 2 2 17.00 17.30 0.52 o 11 2 2 1.01 1.69 0.25 o 12 2 2 4.93 7.05 0.40 o -12 3 2 18.67 17.71 0.71 o -11 3 2 14.37 15.61 0.49 o -10 3 2 3.56 3.76 0.52 o -9 3 2 39.18 40.14 1.20 o -8 3 2 19.14 17.70 0.41 o -7 3 2 40.73 38.54 0.96 o -6 3 2 25.31 22.18 1.14 o -5 3 2 132.77 145.33 4.18 o -4 3 2 39.30 39.82 1.36 o -3 3 2 275.03 241.16 7.44 o -2 3 2 61.14 75.51 2.26 o -1 3 2 612.48 578.99 11.27 o 0 3 2 111.40 111.28 2.88 o 1 3 2 64.79 59.24 4.78 o 2 3 2 78.25 92.29 4.96 o 3 3 2 247.06 258.35 8.54 o 4 3 2 46.80 47.86 1.40 o 5 3 2 4.98 4.27 0.22 o 6 3 2 206.91 203.73 5.39 o 7 3 2 2.29 2.16 0.22 o 8 3 2 11.22 10.05 0.67 o 9 3 2 0.52 0.70 0.30 o 10 3 2 2.59 2.47 0.29 o 11 3 2 5.06 6.60 0.37 o -11 4 2 0.10 0.48 0.25 o -10 4 2 0.85 1.32 0.28 o -9 4 2 3.95 4.25 0.50 o -8 4 2 37.08 37.13 3.36 o -7 4 2 21.48 19.44 0.77 o -6 4 2 18.03 17.67 0.60 o -5 4 2 31.03 35.93 1.01 o -4 4 2 283.88 277.14 10.08 o -3 4 2 56.77 59.11 1.66 o -2 4 2 8.38 13.04 0.41 o -1 4 2 147.16 125.48 3.65 o 0 4 2 103.42 132.05 2.56 o 1 4 2 369.85 427.75 17.47 o 2 4 2 133.67 132.33 6.36 o 3 4 2 233.31 239.50 7.58 o 4 4 2 65.38 62.63 1.86 o 5 4 2 137.33 122.43 8.30 o 6 4 2 70.36 62.31 2.28 o 7 4 2 268.64 278.94 7.18 o 8 4 2 62.76 62.83 2.26 o 9 4 2 44.58 47.29 1.80 o 10 4 2 1.14 0.69 0.28 o 11 4 2 1.02 0.71 0.29 o -10 5 2 7.27 7.18 0.38 o -9 5 2 1.83 1.15 0.26 o -8 5 2 0.23 0.29 0.24 o -7 5 2 4.69 5.68 0.29 o -6 5 2 12.17 10.44 0.60 o -5 5 2 90.38 90.63 3.56 o -4 5 2 61.02 58.75 2.31 o -3 5 2 90.72 104.56 3.11 o -2 5 2 84.08 88.57 2.28 o -1 5 2 83.80 100.32 3.06 o 0 5 2 91.65 76.86 2.13 o 1 5 2 64.61 59.71 3.27 o 2 5 2 39.70 34.39 1.68 o 3 5 2 14.89 12.86 0.46 o 4 5 2 5.31 4.74 0.41 o 5 5 2 12.93 14.13 0.60 o 6 5 2 17.27 15.72 0.46 o 7 5 2 2.39 2.37 0.49 o 8 5 2 4.48 5.01 0.49 o 9 5 2 0.08 0.17 0.34 o 10 5 2 0.56 0.86 0.30 o -9 6 2 4.00 4.94 0.37 o -8 6 2 8.42 8.33 0.73 o -7 6 2 11.59 11.37 0.41 o -6 6 2 3.55 3.59 0.29 o -5 6 2 67.84 68.93 2.05 o -4 6 2 7.67 6.97 0.82 o -3 6 2 68.97 79.47 7.45 o -2 6 2 13.61 12.35 0.73 o -1 6 2 73.12 72.65 1.69 o 0 6 2 0.78 0.52 0.14 o 1 6 2 23.49 26.30 0.81 o 2 6 2 94.63 99.14 3.16 o 3 6 2 20.09 19.79 0.59 o 4 6 2 20.29 18.70 0.84 o 5 6 2 50.71 47.64 1.57 o 6 6 2 3.38 3.76 0.30 o 7 6 2 35.26 35.56 1.42 o 8 6 2 91.12 91.92 2.67 o 9 6 2 0.40 0.70 0.28 o -8 7 2 0.02 0.22 0.29 o -7 7 2 1.39 1.00 0.26 o -6 7 2 7.94 8.49 0.88 o -5 7 2 17.94 16.66 0.80 o -4 7 2 17.38 15.92 0.63 o -3 7 2 4.14 4.76 0.62 o -2 7 2 13.23 12.89 0.44 o -1 7 2 5.83 6.17 0.56 o 0 7 2 13.35 12.08 0.30 o 1 7 2 5.28 4.70 0.30 o 2 7 2 2.18 1.90 0.37 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