#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/32/2013299.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_2013299_Fobs loop_ _publ_author_name 'Seela, Frank' 'He, Yang' 'Eickmeier, Henning' _publ_section_title ; 5-Methyl-6-aza-2'-deoxyisocytidine ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o194 _journal_page_last o196 _journal_volume 59 _journal_year 2003 _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 118.088 _cell_angle_gamma 90.000 _cell_length_a 8.6820 _cell_length_b 7.8835 _cell_length_c 8.9976 _exptl_crystal_F_000 256.00 _reflns_d_resolution_high 0.6891 _[local]_cod_data_source_file jz1548Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Icd in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 110.69 _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 0 282.46 282.03 1.94 o 2 0 0 913.90 943.91 5.12 o 3 0 0 1117.14 1202.62 7.15 o 4 0 0 557.35 566.08 5.75 o 5 0 0 55.85 66.52 2.25 o 6 0 0 297.48 289.85 5.31 o 7 0 0 69.77 64.06 2.90 o 8 0 0 1.07 0.79 0.13 o 9 0 0 9.25 8.48 0.38 o 10 0 0 52.86 58.94 2.32 o 11 0 0 2.94 3.64 0.26 o 1 1 0 75.92 63.22 1.13 o 2 1 0 426.47 441.05 3.64 o 3 1 0 159.07 168.48 2.76 o 4 1 0 35.90 35.65 1.59 o 5 1 0 8.57 9.67 0.42 o 6 1 0 316.81 338.95 5.78 o 7 1 0 14.84 14.86 0.60 o 8 1 0 9.01 8.23 0.33 o 9 1 0 14.86 17.00 0.62 o 10 1 0 11.81 12.58 0.75 o 11 1 0 19.56 17.47 0.70 o 0 2 0 12252.65 9911.75 20.50 o 1 2 0 1914.14 1908.71 7.81 o 2 2 0 106.93 113.28 2.13 o 3 2 0 109.26 120.64 2.48 o 4 2 0 92.02 87.90 2.48 o 5 2 0 81.67 88.04 2.74 o 6 2 0 279.39 277.88 5.29 o 7 2 0 26.62 23.48 1.02 o 8 2 0 30.77 33.90 1.41 o 9 2 0 49.52 48.14 1.79 o 10 2 0 44.15 48.40 2.10 o 1 3 0 732.37 707.65 5.64 o 2 3 0 8.07 6.62 0.24 o 3 3 0 54.63 54.42 1.90 o 4 3 0 158.01 169.61 3.61 o 5 3 0 28.19 27.46 1.13 o 6 3 0 96.17 99.24 3.43 o 7 3 0 2.31 2.69 0.15 o 8 3 0 1.32 1.68 0.15 o 9 3 0 21.24 24.27 1.04 o 10 3 0 2.14 2.19 0.22 o 0 4 0 2473.98 2465.97 12.29 o 1 4 0 648.41 648.89 6.24 o 2 4 0 8.05 9.23 0.35 o 3 4 0 52.22 58.85 2.21 o 4 4 0 17.52 20.16 0.80 o 5 4 0 9.32 10.20 0.44 o 6 4 0 119.30 124.92 4.03 o 7 4 0 12.60 12.96 0.62 o 8 4 0 6.89 6.05 0.24 o 9 4 0 1.05 0.91 0.18 o 10 4 0 31.10 31.45 1.37 o 1 5 0 214.12 197.51 4.04 o 2 5 0 27.65 21.45 0.80 o 3 5 0 1.93 1.79 0.11 o 4 5 0 101.64 104.97 3.38 o 5 5 0 100.65 96.79 3.56 o 6 5 0 105.01 103.97 3.83 o 7 5 0 19.30 20.12 1.02 o 8 5 0 14.84 14.88 0.55 o 9 5 0 5.45 5.43 0.26 o 0 6 0 682.35 591.92 7.56 o 1 6 0 101.97 97.42 3.19 o 2 6 0 36.04 36.01 1.35 o 3 6 0 3.11 2.63 0.13 o 4 6 0 0.85 0.79 0.11 o 5 6 0 11.28 12.05 0.46 o 6 6 0 19.48 19.65 0.79 o 7 6 0 6.59 6.58 0.24 o 8 6 0 12.13 12.94 0.57 o 9 6 0 8.12 8.72 0.33 o 1 7 0 19.00 20.63 1.06 o 2 7 0 67.60 58.71 2.85 o 3 7 0 50.50 49.93 1.72 o 4 7 0 11.44 11.17 0.51 o 5 7 0 21.25 23.41 1.06 o 6 7 0 4.64 4.86 0.29 o 7 7 0 5.82 5.89 0.29 o 8 7 0 5.43 5.98 0.29 o 0 8 0 112.13 100.84 3.98 o 1 8 0 13.97 13.42 0.57 o 2 8 0 3.64 3.13 0.18 o 3 8 0 5.71 6.34 0.22 o 4 8 0 2.86 3.44 0.20 o 5 8 0 0.92 0.97 0.15 o 6 8 0 16.48 16.58 0.75 o 7 8 0 2.38 2.91 0.22 o 1 9 0 11.73 12.47 0.55 o 2 9 0 0.67 0.38 0.13 o 3 9 0 4.77 4.99 0.24 o 4 9 0 1.65 1.57 0.18 o 5 9 0 0.23 0.42 0.18 o 6 9 0 0.75 0.60 0.20 o 0 10 0 15.28 11.81 0.53 o 1 10 0 40.64 39.34 1.44 o 2 10 0 9.52 10.02 0.53 o 3 10 0 0.69 0.88 0.18 o 4 10 0 0.14 0.44 0.18 o 5 10 0 0.29 0.33 0.20 o 1 11 0 2.03 1.85 0.16 o 2 11 0 3.03 2.89 0.26 o 3 11 0 4.05 4.50 0.29 o -11 0 1 20.39 21.64 0.95 o -10 0 1 0.02 -0.04 0.15 o -9 0 1 4.42 4.02 0.20 o -8 0 1 5.67 4.70 0.20 o -7 0 1 12.52 12.12 0.44 o -6 0 1 49.81 66.90 2.52 o -5 0 1 0.18 0.29 0.07 o -4 0 1 2108.40 2452.14 11.47 o -3 0 1 899.18 940.44 5.87 o -2 0 1 1119.51 1173.06 5.39 o -1 0 1 52.83 60.58 0.93 o 0 0 1 1372.72 1432.25 3.20 o 1 0 1 947.53 952.81 4.73 o 2 0 1 583.93 642.80 4.77 o 3 0 1 233.45 257.83 3.58 o 4 0 1 71.84 85.17 2.41 o 5 0 1 627.56 622.06 7.28 o 6 0 1 551.42 509.95 7.39 o 7 0 1 22.97 27.23 1.19 o 8 0 1 2.07 2.63 0.18 o 9 0 1 14.08 13.91 0.53 o 10 0 1 44.10 41.99 1.77 o -11 1 1 0.17 0.41 0.14 o -10 1 1 6.75 5.54 0.24 o -9 1 1 12.26 12.98 0.46 o -8 1 1 2.00 2.67 0.15 o -7 1 1 11.57 9.65 0.35 o -6 1 1 57.13 56.98 2.28 o -5 1 1 74.21 71.36 2.30 o -4 1 1 258.11 299.07 3.99 o -3 1 1 927.25 946.18 6.10 o -2 1 1 666.62 702.84 4.44 o -1 1 1 1963.33 2045.29 6.58 o 0 1 1 356.76 327.56 1.73 o 1 1 1 299.98 318.94 2.90 o 2 1 1 3.64 4.13 0.13 o 3 1 1 41.42 48.99 1.70 o 4 1 1 2.24 3.27 0.13 o 5 1 1 42.77 44.41 2.06 o 6 1 1 6.65 7.06 0.26 o 7 1 1 123.13 118.70 4.05 o 8 1 1 7.47 6.65 0.24 o 9 1 1 2.71 2.25 0.20 o 10 1 1 10.59 10.71 0.32 o -11 2 1 7.34 7.46 0.31 o -10 2 1 20.89 22.26 0.99 o -9 2 1 14.07 13.91 0.64 o -8 2 1 14.29 15.94 0.53 o -7 2 1 2.77 3.36 0.15 o -6 2 1 28.21 29.64 1.10 o -5 2 1 354.08 400.46 5.50 o -4 2 1 461.10 543.75 5.71 o -3 2 1 58.47 58.90 1.64 o -2 2 1 7.78 7.91 0.26 o -1 2 1 453.34 475.56 3.79 o 0 2 1 2120.03 2096.33 11.51 o 1 2 1 128.08 134.51 2.22 o 2 2 1 111.86 129.12 2.42 o 3 2 1 239.40 271.23 3.94 o 4 2 1 185.62 191.68 3.82 o 5 2 1 428.77 430.89 6.35 o 6 2 1 579.00 587.68 8.13 o 7 2 1 76.03 70.54 3.23 o 8 2 1 6.51 6.91 0.29 o 9 2 1 14.89 14.82 0.73 o 10 2 1 26.82 27.27 1.21 o -11 3 1 1.35 1.28 0.22 o -10 3 1 2.29 2.21 0.20 o -9 3 1 1.67 1.74 0.18 o -8 3 1 9.68 8.30 0.29 o -7 3 1 7.83 9.43 0.42 o -6 3 1 36.61 35.43 1.37 o -5 3 1 7.29 8.35 0.26 o -4 3 1 122.29 144.07 3.19 o -3 3 1 172.71 160.10 3.04 o -2 3 1 47.61 42.42 1.53 o -1 3 1 200.18 190.86 2.89 o 0 3 1 689.23 645.97 3.78 o 1 3 1 366.37 348.27 4.16 o 2 3 1 317.22 317.82 4.28 o 3 3 1 206.25 233.85 4.06 o 4 3 1 37.38 36.66 1.28 o 5 3 1 82.12 81.64 2.99 o 6 3 1 82.82 87.07 3.49 o 7 3 1 8.81 9.69 0.42 o 8 3 1 9.99 11.41 0.42 o 9 3 1 7.15 7.40 0.26 o 10 3 1 1.37 1.66 0.22 o -10 4 1 4.59 5.94 0.26 o -9 4 1 12.42 12.19 0.49 o -8 4 1 4.74 4.61 0.22 o -7 4 1 6.43 6.03 0.26 o -6 4 1 10.97 12.14 0.46 o -5 4 1 346.41 370.84 6.03 o -4 4 1 129.81 135.40 3.39 o -3 4 1 64.84 65.02 2.23 o -2 4 1 425.72 438.61 5.32 o -1 4 1 565.97 577.48 5.96 o 0 4 1 478.17 458.40 9.08 o 1 4 1 95.69 99.26 2.61 o 2 4 1 122.09 112.22 2.88 o 3 4 1 28.66 26.31 0.99 o 4 4 1 2.91 2.87 0.13 o 5 4 1 159.40 157.63 4.38 o 6 4 1 300.29 301.69 6.55 o 7 4 1 42.75 42.61 1.72 o 8 4 1 5.57 6.82 0.31 o 9 4 1 6.55 6.64 0.38 o -10 5 1 16.55 16.29 0.68 o -9 5 1 28.82 31.67 1.21 o -8 5 1 25.63 26.28 1.17 o -7 5 1 3.24 3.66 0.18 o -6 5 1 15.40 16.03 0.53 o -5 5 1 18.34 17.53 0.71 o -4 5 1 29.97 34.11 1.37 o -3 5 1 38.19 34.40 1.19 o -2 5 1 37.84 37.56 1.83 o -1 5 1 54.46 50.73 2.06 o 0 5 1 15.29 12.61 0.40 o 1 5 1 51.85 40.54 1.95 o 2 5 1 48.47 41.28 1.48 o 3 5 1 33.63 42.90 1.50 o 4 5 1 13.38 11.42 0.51 o 5 5 1 7.22 8.06 0.26 o 6 5 1 52.31 50.73 1.99 o 7 5 1 70.02 73.55 2.41 o 8 5 1 34.34 32.69 1.44 o 9 5 1 20.19 21.11 1.15 o -9 6 1 4.79 4.94 0.24 o -8 6 1 8.84 8.81 0.26 o -7 6 1 0.25 0.18 0.13 o -6 6 1 6.37 7.02 0.26 o -5 6 1 61.69 72.60 3.16 o -4 6 1 115.88 113.37 3.67 o -3 6 1 92.15 80.46 3.07 o -2 6 1 9.55 8.35 0.33 o -1 6 1 7.33 6.80 0.26 o 0 6 1 436.42 410.09 4.53 o 1 6 1 45.18 36.02 1.39 o 2 6 1 62.50 61.45 2.65 o 3 6 1 50.78 47.77 1.77 o 4 6 1 24.34 20.96 1.02 o 5 6 1 108.53 112.90 4.27 o 6 6 1 57.31 57.87 2.32 o 7 6 1 36.60 37.39 1.44 o 8 6 1 2.05 2.65 0.22 o -9 7 1 2.22 2.63 0.24 o -8 7 1 2.65 2.78 0.22 o -7 7 1 0.34 1.13 0.18 o -6 7 1 1.83 1.61 0.18 o -5 7 1 2.33 2.08 0.15 o -4 7 1 39.75 39.70 1.61 o -3 7 1 18.21 16.67 0.66 o -2 7 1 91.98 81.65 3.41 o -1 7 1 167.25 144.05 4.30 o 0 7 1 62.60 60.51 1.98 o 1 7 1 75.91 65.75 3.01 o 2 7 1 28.67 29.86 1.19 o 3 7 1 13.54 13.23 0.62 o 4 7 1 6.63 6.09 0.22 o 5 7 1 13.61 14.17 0.86 o 6 7 1 18.42 17.97 0.82 o 7 7 1 5.69 6.25 0.26 o 8 7 1 2.08 2.21 0.24 o -8 8 1 3.35 3.44 0.26 o -7 8 1 0.69 0.73 0.18 o -6 8 1 4.01 4.22 0.22 o -5 8 1 13.03 12.21 0.62 o -4 8 1 7.85 7.88 0.38 o -3 8 1 4.38 3.33 0.18 o -2 8 1 9.51 8.83 0.35 o -1 8 1 4.61 4.37 0.20 o 0 8 1 66.65 59.51 1.85 o 1 8 1 0.23 0.33 0.11 o 2 8 1 6.00 5.87 0.22 o 3 8 1 3.47 3.22 0.20 o 4 8 1 2.29 2.67 0.18 o 5 8 1 19.95 21.35 0.71 o 6 8 1 33.36 35.58 1.39 o 7 8 1 1.37 1.55 0.22 o -7 9 1 3.35 3.49 0.26 o -6 9 1 0.07 -0.04 0.15 o -5 9 1 0.62 0.64 0.15 o -4 9 1 9.12 9.38 0.35 o -3 9 1 1.82 1.68 0.18 o -2 9 1 0.66 0.82 0.13 o -1 9 1 4.81 4.26 0.22 o 0 9 1 2.05 2.09 0.12 o 1 9 1 1.07 0.97 0.15 o 2 9 1 0.48 0.46 0.15 o 3 9 1 0.31 0.46 0.15 o 4 9 1 0.92 0.38 0.18 o 5 9 1 4.42 4.79 0.26 o 6 9 1 5.87 6.60 0.40 o -5 10 1 8.62 8.50 0.49 o -4 10 1 10.00 9.93 0.40 o -3 10 1 16.24 16.98 0.71 o -2 10 1 5.37 5.12 0.24 o -1 10 1 3.26 2.98 0.22 o 0 10 1 9.78 7.59 0.26 o 1 10 1 2.10 2.36 0.20 o 2 10 1 12.17 11.59 0.38 o 3 10 1 3.67 3.69 0.24 o 4 10 1 0.10 0.15 0.18 o -3 11 1 1.06 1.35 0.22 o -2 11 1 3.16 2.76 0.24 o -1 11 1 12.33 13.25 0.39 o 0 11 1 6.92 6.93 0.23 o 1 11 1 2.60 2.57 0.17 o 2 11 1 0.16 0.31 0.18 o -11 0 2 2.53 2.56 0.22 o -10 0 2 0.15 -0.09 0.13 o -9 0 2 38.95 37.33 1.52 o -8 0 2 7.51 7.86 0.26 o -7 0 2 84.50 87.75 3.16 o -6 0 2 0.01 0.68 0.09 o -5 0 2 682.83 755.06 7.05 o -4 0 2 54.83 67.73 1.88 o -3 0 2 19.57 19.97 0.64 o -2 0 2 2508.07 2363.73 8.49 o -1 0 2 1841.84 1696.75 6.53 o 0 0 2 101.90 103.75 1.16 o 1 0 2 1700.69 1841.41 8.14 o 2 0 2 573.55 572.06 5.19 o 3 0 2 169.18 192.28 3.48 o 4 0 2 312.02 361.19 5.38 o 5 0 2 274.71 266.76 5.20 o 6 0 2 340.78 317.17 6.24 o 7 0 2 17.97 18.08 0.77 o 8 0 2 6.82 5.63 0.22 o 9 0 2 17.64 16.85 0.55 o 10 0 2 7.04 6.03 0.31 o -11 1 2 29.78 26.52 1.39 o -10 1 2 10.62 10.33 0.53 o -9 1 2 13.65 13.76 0.57 o -8 1 2 177.56 158.07 4.58 o -7 1 2 18.99 21.55 0.93 o -6 1 2 53.85 62.07 2.43 o -5 1 2 95.16 117.61 2.88 o -4 1 2 155.91 166.95 2.97 o -3 1 2 922.91 959.97 6.16 o -2 1 2 2318.22 2407.39 8.96 o -1 1 2 93.52 99.49 1.60 o 0 1 2 139.19 130.34 1.38 o 1 1 2 1912.04 2059.49 9.01 o 2 1 2 207.48 241.89 3.43 o 3 1 2 109.41 118.67 2.79 o 4 1 2 228.48 225.82 4.33 o 5 1 2 20.92 20.43 0.88 o 6 1 2 65.97 64.21 2.98 o 7 1 2 33.48 32.45 1.35 o 8 1 2 10.47 8.92 0.35 o 9 1 2 25.91 26.06 1.04 o 10 1 2 30.47 26.49 0.89 o -11 2 2 2.35 2.43 0.22 o -10 2 2 5.89 6.42 0.24 o -9 2 2 12.96 14.42 0.66 o -8 2 2 3.58 6.29 0.24 o -7 2 2 30.20 28.58 1.17 o -6 2 2 17.18 19.19 0.73 o -5 2 2 487.87 554.28 6.33 o -4 2 2 94.05 112.15 2.57 o -3 2 2 17.23 15.93 0.60 o -2 2 2 639.03 666.48 5.11 o -1 2 2 294.20 312.49 3.34 o 0 2 2 77.43 75.53 1.24 o 1 2 2 1275.50 1375.84 7.94 o 2 2 2 386.89 417.49 4.83 o 3 2 2 24.72 28.05 1.04 o 4 2 2 84.69 99.94 2.90 o 5 2 2 174.53 160.94 4.21 o 6 2 2 257.17 246.61 5.63 o 7 2 2 38.06 38.43 1.44 o 8 2 2 21.84 22.74 1.06 o 9 2 2 7.90 8.06 0.29 o -11 3 2 12.83 13.05 0.49 o -10 3 2 4.45 3.91 0.24 o -9 3 2 3.82 3.84 0.20 o -8 3 2 63.26 61.26 2.06 o -7 3 2 9.55 9.60 0.51 o -6 3 2 17.33 20.21 0.91 o -5 3 2 19.45 16.43 0.62 o -4 3 2 50.16 51.24 1.95 o -3 3 2 214.92 209.83 3.49 o -2 3 2 46.69 54.35 1.72 o -1 3 2 306.27 291.93 3.80 o 0 3 2 149.79 151.56 1.96 o 1 3 2 119.55 118.58 2.62 o 2 3 2 316.16 340.34 4.72 o 3 3 2 19.21 21.25 0.88 o 4 3 2 23.02 24.43 0.97 o 5 3 2 70.52 76.40 3.03 o 6 3 2 25.47 24.60 1.02 o 7 3 2 4.19 3.84 0.20 o 8 3 2 5.63 5.76 0.24 o 9 3 2 6.26 6.16 0.29 o -11 4 2 0.96 0.91 0.20 o -10 4 2 5.72 5.30 0.24 o -9 4 2 8.74 10.97 0.42 o -8 4 2 14.58 14.93 0.62 o -7 4 2 31.04 30.66 1.24 o -6 4 2 45.09 43.15 1.59 o -5 4 2 227.01 250.01 4.88 o -4 4 2 7.14 5.89 0.29 o -3 4 2 75.32 75.92 2.37 o -2 4 2 193.30 193.39 3.64 o -1 4 2 166.96 167.51 3.37 o 0 4 2 20.34 18.92 0.55 o 1 4 2 611.34 650.39 6.89 o 2 4 2 5.70 5.54 0.22 o 3 4 2 50.56 54.83 2.43 o 4 4 2 66.01 63.84 2.85 o 5 4 2 204.19 207.62 5.16 o 6 4 2 61.15 67.13 3.31 o 7 4 2 6.95 7.06 0.49 o 8 4 2 7.42 8.06 0.29 o 9 4 2 1.77 1.72 0.22 o -10 5 2 2.29 2.54 0.20 o -9 5 2 4.50 5.08 0.24 o -8 5 2 31.09 31.38 1.33 o -7 5 2 17.90 17.22 0.75 o -6 5 2 2.90 3.71 0.18 o -5 5 2 16.60 17.60 0.60 o -4 5 2 109.07 109.65 3.30 o -3 5 2 113.16 105.72 3.14 o -2 5 2 119.06 119.14 3.19 o -1 5 2 102.83 101.68 3.03 o 0 5 2 44.88 40.95 1.35 o 1 5 2 39.33 38.93 1.39 o 2 5 2 67.49 76.74 2.74 o 3 5 2 122.03 125.88 3.81 o 4 5 2 111.47 114.04 3.80 o 5 5 2 69.15 70.42 3.49 o 6 5 2 17.84 18.24 0.66 o 7 5 2 8.34 8.54 0.29 o 8 5 2 5.63 6.03 0.26 o -10 6 2 8.86 9.07 0.51 o -9 6 2 3.18 3.64 0.22 o -8 6 2 3.22 3.86 0.22 o -7 6 2 7.43 7.68 0.24 o -6 6 2 15.20 14.86 0.64 o -5 6 2 9.13 9.74 0.26 o -4 6 2 55.23 55.42 2.74 o -3 6 2 40.91 40.08 1.50 o -2 6 2 50.81 49.88 1.70 o -1 6 2 27.66 22.71 0.93 o 0 6 2 15.09 14.16 0.44 o 1 6 2 66.86 67.31 2.76 o 2 6 2 46.77 45.27 1.64 o 3 6 2 49.78 45.72 1.68 o 4 6 2 40.19 39.21 1.61 o 5 6 2 50.36 52.16 1.88 o 6 6 2 72.56 77.61 2.70 o 7 6 2 6.82 8.48 0.38 o 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