#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/67/2016723.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_2016723_Fobs loop_ _publ_author_name 'Seela, Frank' 'Ming, Xin' 'Eickmeier, Henning' 'Reuter, Hans' _publ_section_title ; 7-Deaza-2'-deoxyinosine: a nucleoside showing ambiguous base-pairing properties against the four canonical DNA constituents ; _journal_coeditor_code LN3105 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o417 _journal_page_last o419 _journal_volume 64 _journal_year 2008 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.109 _cell_angle_gamma 90.000 _cell_length_a 19.9633 _cell_length_b 5.2733 _cell_length_c 11.2390 _exptl_crystal_F_000 528.00 _reflns_d_resolution_high 0.7110 _[local]_cod_data_source_file ln3105Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' XinMing_0m in C2' _shelx_refln_list_code 4 _shelx_F_calc_maximum 137.32 _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, -z' 'x+1/2, y+1/2, z' '-x+1/2, 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 0 145.48 129.67 0.54 o 4 0 0 222.23 236.06 0.97 o 6 0 0 3486.68 3483.75 14.50 o 8 0 0 1.35 9.85 0.16 o 10 0 0 1616.66 1571.42 7.06 o 12 0 0 48.53 65.79 0.48 o 14 0 0 308.81 323.62 1.67 o 16 0 0 15.06 16.46 0.33 o 18 0 0 76.48 66.29 0.72 o 20 0 0 197.65 188.32 1.60 o 22 0 0 140.82 147.44 1.69 o 24 0 0 1.20 1.38 0.51 o 26 0 0 6.84 5.62 0.66 o 1 1 0 3314.33 3236.07 13.65 o 3 1 0 7140.10 6768.99 24.43 o 5 1 0 10248.43 9688.59 30.77 o 7 1 0 953.68 1003.31 3.18 o 9 1 0 958.74 1024.81 3.34 o 11 1 0 913.51 1028.11 3.44 o 13 1 0 237.74 269.81 1.02 o 15 1 0 116.56 109.07 0.57 o 17 1 0 153.22 155.70 0.84 o 19 1 0 41.33 41.71 0.48 o 21 1 0 79.91 83.99 0.77 o 23 1 0 47.43 48.51 0.70 o 25 1 0 22.09 26.32 0.64 o 0 2 0 971.86 958.56 6.07 o 2 2 0 1076.36 1113.75 4.75 o 4 2 0 526.25 498.43 2.15 o 6 2 0 10.13 13.33 0.15 o 8 2 0 227.30 265.46 1.04 o 10 2 0 145.96 164.77 0.70 o 12 2 0 395.47 435.91 1.62 o 14 2 0 1584.41 1589.04 5.99 o 16 2 0 187.74 178.06 1.00 o 18 2 0 148.43 134.10 0.93 o 20 2 0 133.17 123.56 0.96 o 22 2 0 25.46 24.82 0.56 o 24 2 0 13.12 12.99 0.48 o 1 3 0 1700.60 1828.52 8.29 o 3 3 0 0.10 0.67 0.17 o 5 3 0 646.97 692.92 3.15 o 7 3 0 32.93 38.06 0.31 o 9 3 0 337.77 349.23 1.57 o 11 3 0 479.17 454.23 2.08 o 13 3 0 15.62 15.21 0.25 o 15 3 0 688.27 664.16 3.42 o 17 3 0 1.54 2.01 0.25 o 19 3 0 13.63 17.70 0.40 o 21 3 0 82.13 85.31 1.05 o 23 3 0 27.90 30.82 0.70 o 0 4 0 2538.96 2661.85 17.72 o 2 4 0 62.22 78.16 0.46 o 4 4 0 13.14 12.59 0.22 o 6 4 0 213.58 211.66 1.20 o 8 4 0 729.53 716.72 3.99 o 10 4 0 176.20 175.17 1.23 o 12 4 0 389.66 396.25 2.31 o 14 4 0 2.12 1.42 0.24 o 16 4 0 4.26 3.88 0.28 o 18 4 0 24.22 25.84 0.50 o 20 4 0 11.62 13.61 0.50 o 22 4 0 0.67 0.86 0.44 o 1 5 0 28.50 23.20 0.35 o 3 5 0 64.54 59.17 0.64 o 5 5 0 155.65 148.60 1.30 o 7 5 0 9.78 10.57 0.38 o 9 5 0 21.19 17.12 0.50 o 11 5 0 137.00 131.57 1.41 o 13 5 0 31.03 34.28 0.93 o 15 5 0 114.17 114.87 1.30 o 17 5 0 25.35 25.98 0.61 o 19 5 0 6.29 6.11 0.63 o 0 6 0 159.79 150.75 1.91 o 2 6 0 17.63 15.83 0.43 o 4 6 0 2.38 2.81 0.33 o 6 6 0 49.14 49.09 0.82 o 8 6 0 57.69 57.04 0.98 o 10 6 0 44.26 46.58 1.23 o 12 6 0 21.66 24.84 0.86 o 14 6 0 65.46 65.42 1.66 o 1 7 0 54.24 57.66 0.93 o 3 7 0 111.08 115.39 1.49 o 5 7 0 24.92 26.76 1.16 o 7 7 0 72.78 78.92 2.11 o -26 0 1 4.40 5.64 0.59 o -24 0 1 240.73 242.79 2.79 o -22 0 1 24.70 25.42 0.64 o -20 0 1 21.78 20.37 0.51 o -18 0 1 157.35 156.15 1.18 o -16 0 1 84.53 81.39 0.69 o -14 0 1 127.98 117.25 0.80 o -12 0 1 200.84 210.39 1.11 o -10 0 1 5.13 9.31 0.17 o -8 0 1 213.04 221.21 1.04 o -6 0 1 299.44 266.50 1.15 o -2 0 1 293.60 287.36 1.16 o 0 0 1 222.58 212.64 0.91 o 2 0 1 4.00 6.05 0.08 o 4 0 1 6822.47 6001.67 23.87 o 6 0 1 2029.46 2039.80 8.43 o 8 0 1 35.22 48.73 0.35 o 10 0 1 5335.95 5678.70 25.26 o 12 0 1 112.45 115.88 0.72 o 14 0 1 121.86 117.40 0.79 o 16 0 1 0.03 -0.35 0.23 o 18 0 1 435.64 437.20 2.92 o 20 0 1 3.69 2.85 0.38 o 22 0 1 68.80 66.87 1.12 o 24 0 1 2.08 1.49 0.53 o 26 0 1 23.25 23.80 1.13 o -27 1 1 9.81 12.08 0.69 o -25 1 1 58.67 62.53 0.92 o -23 1 1 14.78 12.43 0.39 o -21 1 1 42.45 38.86 0.53 o -19 1 1 177.73 180.27 1.03 o -17 1 1 283.70 277.51 1.25 o -15 1 1 1114.53 1103.88 4.00 o -13 1 1 196.58 196.52 0.77 o -11 1 1 64.11 58.19 0.29 o -9 1 1 1408.33 1479.76 4.73 o -7 1 1 3468.99 3614.50 11.19 o -5 1 1 1370.67 1444.39 4.55 o -3 1 1 18856.28 16331.34 75.23 o -1 1 1 5905.26 5604.31 19.11 o 1 1 1 4319.29 3893.52 12.23 o 3 1 1 2853.04 2805.33 8.59 o 5 1 1 579.63 628.50 1.91 o 7 1 1 41.30 47.00 0.23 o 9 1 1 66.32 78.20 0.35 o 11 1 1 279.18 324.89 1.19 o 13 1 1 916.05 926.14 3.31 o 15 1 1 391.25 408.27 1.68 o 17 1 1 49.84 48.27 0.44 o 19 1 1 378.79 363.16 1.97 o 21 1 1 62.72 62.78 0.73 o 23 1 1 81.20 73.27 0.93 o 25 1 1 3.31 4.66 0.48 o -26 2 1 10.61 10.49 0.57 o -24 2 1 34.33 36.88 0.68 o -22 2 1 52.10 47.76 0.66 o -20 2 1 97.28 95.98 0.82 o -18 2 1 408.08 403.45 2.05 o -16 2 1 105.37 92.94 0.61 o -14 2 1 541.35 490.74 1.88 o -12 2 1 47.86 44.66 0.29 o -10 2 1 22.75 25.55 0.24 o -8 2 1 304.03 371.96 1.43 o -6 2 1 60.11 74.76 0.38 o -4 2 1 3018.44 3150.25 12.86 o -2 2 1 662.47 638.40 2.47 o 0 2 1 249.73 265.17 1.06 o 2 2 1 2914.59 3021.45 11.76 o 4 2 1 1881.90 2009.42 7.46 o 6 2 1 518.17 542.68 2.05 o 8 2 1 1835.45 1928.88 6.87 o 10 2 1 372.36 383.69 1.45 o 12 2 1 455.21 478.44 1.81 o 14 2 1 156.50 140.03 0.73 o 16 2 1 115.93 98.78 0.70 o 18 2 1 67.59 64.61 0.66 o 20 2 1 6.90 6.28 0.35 o 22 2 1 63.09 66.07 0.81 o 24 2 1 12.36 10.66 0.54 o -25 3 1 3.03 2.59 0.51 o 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164.58 0.86 o 4 4 1 456.28 468.97 2.26 o 6 4 1 342.57 335.19 1.85 o 8 4 1 740.75 747.62 4.10 o 10 4 1 193.31 188.55 1.24 o 12 4 1 309.23 300.47 1.85 o 14 4 1 21.13 21.65 0.39 o 16 4 1 92.91 91.51 0.88 o 18 4 1 27.34 30.44 0.59 o 20 4 1 48.34 47.20 0.93 o 22 4 1 65.56 71.31 1.33 o -19 5 1 100.96 110.06 1.31 o -17 5 1 29.17 34.59 0.64 o -15 5 1 50.64 51.61 0.96 o -13 5 1 39.04 35.14 0.87 o -11 5 1 32.20 30.26 0.74 o -9 5 1 7.99 9.04 0.48 o -7 5 1 274.29 251.29 1.97 o -5 5 1 156.91 154.55 1.37 o -3 5 1 106.37 97.52 0.78 o -1 5 1 33.64 29.86 0.35 o 1 5 1 166.77 161.88 1.08 o 3 5 1 20.85 21.43 0.42 o 5 5 1 29.44 27.36 0.53 o 7 5 1 151.91 147.66 1.36 o 9 5 1 15.29 16.87 0.51 o 11 5 1 64.65 61.24 1.00 o 13 5 1 6.96 6.98 0.46 o 15 5 1 26.13 27.19 0.59 o 17 5 1 25.23 23.67 0.64 o 19 5 1 89.64 96.49 1.47 o -16 6 1 21.90 26.96 0.90 o -14 6 1 25.45 28.73 1.05 o -12 6 1 76.99 76.51 1.39 o -10 6 1 60.83 60.49 1.02 o -8 6 1 7.79 7.84 0.48 o -6 6 1 47.53 46.49 0.77 o -4 6 1 39.50 37.30 0.68 o -2 6 1 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2 27.69 18.22 0.35 o 16 0 2 0.56 0.89 0.27 o 18 0 2 0.88 2.25 0.33 o 20 0 2 315.97 280.35 2.62 o 22 0 2 5.56 5.58 0.58 o 24 0 2 13.77 14.21 0.79 o -27 1 2 15.82 16.95 0.65 o -25 1 2 25.13 25.15 0.59 o -23 1 2 102.55 100.41 0.94 o -21 1 2 78.64 75.34 0.71 o -19 1 2 404.49 376.75 1.83 o -17 1 2 157.68 154.82 0.78 o -15 1 2 166.17 170.77 0.76 o -13 1 2 438.42 440.62 1.58 o -11 1 2 4.67 4.00 0.11 o -9 1 2 247.49 270.50 0.95 o -7 1 2 4647.01 4892.66 15.47 o -5 1 2 3110.79 3129.91 9.45 o -3 1 2 17111.15 14875.68 56.12 o -1 1 2 897.32 865.32 2.50 o 1 1 2 1217.45 1205.43 3.55 o 3 1 2 522.04 537.29 1.66 o 5 1 2 17.58 13.53 0.14 o 7 1 2 934.77 1070.67 3.41 o 9 1 2 1317.47 1452.50 4.84 o 11 1 2 71.59 75.04 0.39 o 13 1 2 11.58 8.47 0.18 o 15 1 2 293.25 282.39 1.28 o 17 1 2 45.26 41.36 0.46 o 19 1 2 72.22 67.97 0.67 o 21 1 2 14.01 11.05 0.41 o 23 1 2 74.03 75.86 0.99 o 25 1 2 7.07 8.52 0.57 o -26 2 2 30.03 33.97 1.01 o -24 2 2 60.34 59.54 0.82 o -22 2 2 53.97 53.58 0.68 o -20 2 2 0.27 -0.24 0.24 o 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0.73 o 3 3 2 917.79 904.92 3.59 o 5 3 2 1321.45 1412.46 5.57 o 7 3 2 441.18 478.44 2.01 o 9 3 2 31.49 33.40 0.34 o 11 3 2 503.39 483.14 2.16 o 13 3 2 36.14 34.55 0.41 o 15 3 2 39.13 35.94 0.48 o 17 3 2 21.32 18.64 0.39 o 19 3 2 21.44 23.10 0.50 o 21 3 2 56.55 58.51 0.83 o 23 3 2 79.44 83.25 1.19 o -22 4 2 68.59 72.27 1.02 o -20 4 2 2.78 3.31 0.35 o -18 4 2 239.42 248.57 1.81 o -16 4 2 23.50 22.07 0.41 o -14 4 2 165.37 157.97 1.11 o -12 4 2 253.49 244.92 1.44 o -10 4 2 268.74 241.58 1.49 o -8 4 2 677.41 661.07 3.55 o -6 4 2 72.54 63.07 0.46 o -4 4 2 87.09 84.98 0.51 o -2 4 2 297.01 305.10 1.43 o 0 4 2 76.70 80.64 0.49 o 2 4 2 321.72 333.36 1.58 o 4 4 2 285.91 305.90 1.49 o 6 4 2 4.90 5.28 0.20 o 8 4 2 998.70 1007.89 5.70 o 10 4 2 57.57 59.33 0.55 o 12 4 2 68.28 68.46 0.62 o 14 4 2 53.08 46.65 0.57 o 16 4 2 25.67 25.86 0.55 o 18 4 2 53.99 57.47 0.87 o 20 4 2 83.29 82.97 1.07 o -19 5 2 61.62 64.54 0.96 o -17 5 2 56.74 54.58 0.79 o -15 5 2 111.14 109.79 1.27 o -13 5 2 58.20 62.78 1.01 o 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15.66 0.94 o -26 0 3 0.49 0.26 0.52 o -24 0 3 8.04 8.67 0.54 o -22 0 3 918.75 899.24 7.21 o -18 0 3 7.81 6.09 0.44 o -16 0 3 349.64 358.89 2.11 o -14 0 3 0.36 -0.22 0.15 o -12 0 3 72.40 55.12 0.43 o -10 0 3 59.28 72.23 0.47 o -8 0 3 2388.80 2536.21 11.02 o -6 0 3 3525.12 3505.42 14.49 o -4 0 3 293.98 369.50 1.52 o -2 0 3 1822.97 1671.17 6.69 o 0 0 3 477.69 425.88 1.79 o 2 0 3 703.60 748.19 3.25 o 4 0 3 2040.64 1923.12 8.40 o 6 0 3 3442.10 3666.60 16.34 o 8 0 3 1965.46 2090.51 9.42 o 10 0 3 3.48 2.14 0.18 o 12 0 3 12.00 7.17 0.25 o 14 0 3 458.67 495.35 2.94 o 16 0 3 2420.92 2256.25 13.35 o 18 0 3 69.14 62.79 0.86 o 20 0 3 0.48 0.95 0.42 o 22 0 3 92.48 92.88 1.51 o 24 0 3 2.04 1.58 0.68 o -27 1 3 63.74 70.53 1.11 o -25 1 3 2.16 1.64 0.39 o -23 1 3 45.42 43.11 0.61 o -21 1 3 54.65 51.90 0.59 o -19 1 3 326.93 309.50 1.58 o -17 1 3 87.19 82.27 0.52 o -15 1 3 0.97 -0.20 0.13 o -13 1 3 582.96 559.44 2.05 o -11 1 3 721.55 795.19 2.75 o -9 1 3 203.96 210.12 0.77 o -7 1 3 70.61 63.35 0.30 o -5 1 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