#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/05/2010532.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_2010532_Fobs loop_ _publ_author_name 'Sun, Ming' 'Macculloch, Alasdair C.' 'Hamor, Thomas A.' 'Walker, Richard T.' _publ_section_title ; 5-Ethyl-2'-deoxy-4'-thiouridine (R)-S-oxide monohydrate ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 116 _journal_page_last 117 _journal_volume 56 _journal_year 2000 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _exptl_crystal_F_000 648.00 _[local]_cod_data_source_file ha1268Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A TEXals2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 75.16 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 4 0 0 1098.18 1117.14 39.28 o 6 0 0 156.60 140.99 3.06 o 3 1 0 872.07 859.60 12.38 o 4 1 0 67.81 62.17 0.75 o 5 1 0 27.38 26.10 0.85 o 6 1 0 91.56 95.91 2.41 o 7 1 0 927.45 1008.13 9.17 o 8 1 0 624.99 580.30 7.36 o 0 2 0 231.69 241.12 3.02 o 1 2 0 12.00 10.40 0.26 o 3 2 0 187.83 204.08 3.34 o 4 2 0 823.46 759.76 15.55 o 5 2 0 463.92 485.33 6.40 o 6 2 0 189.79 185.70 4.03 o 7 2 0 309.96 345.51 3.78 o 1 3 0 328.62 283.63 2.49 o 3 3 0 676.59 709.05 12.82 o 4 3 0 1047.10 1029.32 22.59 o 5 3 0 3654.58 3696.14 35.10 o 6 3 0 1980.04 2050.67 28.53 o 7 3 0 170.20 181.64 2.69 o 1 4 0 177.90 196.95 1.41 o 3 4 0 131.37 104.01 1.70 o 4 4 0 126.28 145.42 4.37 o 5 4 0 877.87 886.53 15.65 o 6 4 0 50.85 41.05 1.29 o 1 5 0 0.37 3.46 1.11 o 2 5 0 2515.38 2292.49 22.11 o 3 5 0 29.93 38.28 0.61 o 4 5 0 775.60 842.80 12.14 o 5 5 0 614.98 557.03 12.21 o 6 5 0 17.99 19.95 2.31 o 7 5 0 50.01 51.72 8.25 o 8 5 0 291.41 349.16 5.88 o 10 5 0 26.81 20.81 2.89 o 0 6 0 93.77 76.56 1.19 o 1 6 0 1308.65 1239.62 9.36 o 2 6 0 387.48 352.39 3.71 o 3 6 0 1039.94 1004.16 3.34 o 4 6 0 1537.56 1588.91 22.24 o 5 6 0 136.49 105.81 4.56 o 6 6 0 19.34 19.85 1.61 o 7 6 0 62.56 59.13 2.24 o 8 6 0 200.82 191.62 13.11 o 9 6 0 4.78 1.90 0.61 o 10 6 0 25.61 29.34 2.75 o 1 7 0 1866.80 1727.07 7.48 o 2 7 0 847.49 881.43 16.82 o 3 7 0 0.33 0.76 0.37 o 4 7 0 2604.49 2855.12 7.28 o 5 7 0 219.82 215.23 2.35 o 6 7 0 1.50 1.63 0.27 o 7 7 0 263.06 277.26 7.23 o 8 7 0 11.00 7.20 1.00 o 9 7 0 35.91 35.01 1.74 o 10 7 0 1.90 1.11 0.84 o 1 8 0 1595.25 1474.17 10.86 o 2 8 0 915.47 835.29 9.60 o 3 8 0 1829.30 1804.30 23.63 o 4 8 0 83.07 100.74 4.03 o 5 8 0 1.10 1.85 0.35 o 6 8 0 16.15 14.41 0.66 o 7 8 0 98.06 97.05 8.90 o 8 8 0 23.79 19.55 2.72 o 9 8 0 15.92 10.01 1.91 o 10 8 0 14.69 15.22 1.13 o 1 9 0 1208.63 1137.09 9.16 o 2 9 0 1.71 3.39 0.48 o 3 9 0 249.59 246.27 3.23 o 4 9 0 150.87 156.34 2.13 o 5 9 0 14.66 12.10 0.49 o 6 9 0 58.75 65.60 1.23 o 7 9 0 63.51 49.15 1.25 o 8 9 0 170.54 175.35 5.27 o 9 9 0 57.68 53.44 2.38 o 10 9 0 8.78 10.09 0.76 o 1 10 0 142.42 165.28 1.42 o 2 10 0 61.39 74.41 1.55 o 3 10 0 720.67 638.71 6.69 o 4 10 0 1165.48 1173.31 13.18 o 5 10 0 97.93 87.01 1.78 o 6 10 0 318.44 305.09 6.56 o 7 10 0 25.79 26.69 0.82 o 8 10 0 53.54 51.22 2.49 o 9 10 0 56.21 58.61 2.51 o 10 10 0 43.71 43.43 3.03 o 1 11 0 2185.99 2326.59 20.73 o 2 11 0 188.47 173.37 2.08 o 3 11 0 268.70 311.03 4.81 o 4 11 0 239.05 242.43 3.68 o 5 11 0 110.51 112.72 1.47 o 6 11 0 494.27 509.25 12.39 o 7 11 0 0.63 2.44 1.36 o 8 11 0 560.58 546.04 21.09 o 9 11 0 18.95 22.27 1.79 o 10 11 0 104.45 93.56 7.63 o 0 12 0 18.32 28.51 4.94 o 1 12 0 274.27 274.98 3.41 o 2 12 0 2477.19 2420.84 12.23 o 3 12 0 352.03 325.13 6.50 o 4 12 0 586.01 576.25 8.91 o 5 12 0 8.84 8.47 0.98 o 6 12 0 131.02 123.89 2.88 o 7 12 0 235.78 229.95 7.40 o 8 12 0 23.80 19.57 2.49 o 9 12 0 8.25 9.16 0.60 o 1 13 0 35.83 39.99 2.90 o 2 13 0 10.99 10.30 0.57 o 3 13 0 1.01 0.78 0.32 o 4 13 0 461.62 455.80 6.56 o 5 13 0 748.83 753.22 14.62 o 6 13 0 1154.93 1123.63 23.47 o 7 13 0 0.12 1.73 0.33 o 8 13 0 90.44 95.11 6.17 o 9 13 0 6.74 7.16 0.67 o 0 14 0 2488.57 2498.53 53.45 o 1 14 0 647.98 639.34 11.00 o 2 14 0 1589.69 1543.66 14.22 o 3 14 0 1112.20 1108.71 19.81 o 4 14 0 13.43 11.32 1.65 o 5 14 0 1270.92 1284.08 21.45 o 6 14 0 0.06 2.82 2.18 o 7 14 0 38.43 44.97 1.12 o 8 14 0 14.23 13.23 2.03 o 9 14 0 6.67 7.96 0.91 o 1 15 0 1231.14 1254.80 20.51 o 2 15 0 0.98 1.70 0.28 o 3 15 0 3.13 3.98 0.90 o 4 15 0 114.21 115.29 1.83 o 5 15 0 131.60 118.45 1.96 o 6 15 0 86.69 93.40 4.04 o 7 15 0 26.48 19.40 1.32 o 8 15 0 292.27 287.79 18.72 o 9 15 0 8.47 4.83 0.72 o 0 16 0 1940.89 1823.25 39.26 o 1 16 0 244.93 232.64 3.14 o 2 16 0 407.37 410.74 6.66 o 3 16 0 77.70 80.47 1.66 o 4 16 0 629.63 627.43 14.32 o 5 16 0 18.95 19.09 0.73 o 6 16 0 4.96 5.34 0.47 o 7 16 0 84.35 80.66 3.12 o 8 16 0 17.49 11.69 0.73 o 1 17 0 194.38 177.41 4.93 o 2 17 0 102.05 95.14 2.19 o 3 17 0 2.13 3.40 1.35 o 4 17 0 1408.06 1391.12 30.18 o 5 17 0 55.56 59.49 2.42 o 6 17 0 66.11 67.18 3.85 o 7 17 0 130.24 140.69 5.31 o 8 17 0 9.50 13.07 1.73 o 0 18 0 11.66 13.80 0.88 o 1 18 0 305.43 309.91 6.70 o 2 18 0 645.77 627.90 17.98 o 3 18 0 1177.28 1173.26 28.58 o 4 18 0 234.76 239.96 6.57 o 5 18 0 316.65 299.96 11.10 o 6 18 0 11.28 10.64 1.03 o 7 18 0 127.46 140.65 7.58 o 8 18 0 65.46 66.39 4.82 o 1 19 0 7.10 8.66 0.80 o 2 19 0 5.35 8.38 0.50 o 3 19 0 591.04 558.16 19.19 o 4 19 0 74.53 82.87 2.66 o 5 19 0 186.79 177.12 7.82 o 6 19 0 34.55 39.37 2.47 o 7 19 0 17.52 19.82 1.27 o 0 20 0 20.19 12.77 1.00 o 1 20 0 120.96 112.72 3.44 o 2 20 0 105.76 99.87 3.16 o 3 20 0 18.35 21.34 0.99 o 4 20 0 92.69 85.19 2.38 o 5 20 0 63.90 58.89 1.47 o 6 20 0 36.94 49.17 3.62 o 7 20 0 3.20 1.84 0.41 o 1 21 0 646.42 580.61 20.34 o 2 21 0 6.66 8.27 0.63 o 3 21 0 191.39 179.29 8.38 o 4 21 0 2.85 2.77 0.37 o 5 21 0 199.03 205.71 10.46 o 6 21 0 213.34 227.81 16.01 o 0 22 0 472.51 442.03 30.66 o 1 22 0 13.28 9.41 0.56 o 2 22 0 758.62 768.92 34.59 o 3 22 0 5.62 4.06 0.92 o 4 22 0 6.49 8.36 0.57 o 5 22 0 32.94 32.80 1.71 o 6 22 0 25.45 24.13 2.13 o 1 23 0 65.79 64.32 2.42 o 2 23 0 7.59 7.75 1.00 o 3 23 0 149.16 151.01 9.84 o 4 23 0 17.03 20.41 0.86 o 5 23 0 13.06 16.34 0.86 o 0 24 0 358.35 401.98 30.15 o 1 24 0 79.33 82.06 3.05 o 2 24 0 154.87 165.01 8.76 o 4 24 0 18.80 14.95 1.98 o 1 25 0 0.43 1.42 0.44 o 2 25 0 13.61 13.73 1.64 o 3 25 0 5.63 8.10 1.25 o 0 26 0 251.66 235.95 24.78 o 1 26 0 6.35 7.93 1.13 o 1 0 1 385.40 364.19 4.59 o 2 0 1 2616.38 2356.76 16.53 o 3 0 1 2890.98 2732.52 25.95 o 4 0 1 301.80 286.41 5.60 o 5 0 1 7.35 16.39 1.63 o 6 0 1 0.03 3.91 0.46 o -6 1 1 788.46 769.75 27.17 o -5 1 1 1857.24 1989.47 68.58 o -4 1 1 136.16 127.56 2.29 o -3 1 1 1737.37 1780.27 77.63 o -2 1 1 472.08 456.04 8.81 o 0 1 1 3.08 10.14 1.08 o 2 1 1 460.13 449.52 2.36 o 3 1 1 1778.80 1804.71 14.21 o 4 1 1 129.12 122.86 1.40 o 5 1 1 1867.06 2013.32 37.86 o 6 1 1 792.59 765.57 30.49 o 7 1 1 834.21 839.58 49.23 o -7 2 1 75.55 68.64 19.23 o -6 2 1 123.34 116.49 4.58 o -5 2 1 100.73 119.46 3.17 o -4 2 1 210.33 221.60 6.40 o -3 2 1 842.43 817.07 15.66 o -2 2 1 819.28 775.61 10.49 o -1 2 1 702.07 623.07 4.94 o 1 2 1 689.52 604.40 6.66 o 2 2 1 822.15 790.55 2.96 o 3 2 1 849.51 836.41 10.87 o 4 2 1 201.29 213.31 1.66 o 5 2 1 99.36 116.33 1.77 o 6 2 1 124.54 128.05 3.06 o 7 2 1 77.22 82.88 6.29 o 8 2 1 681.50 782.67 8.54 o -11 3 1 21.06 15.23 4.17 o -8 3 1 663.25 674.41 55.96 o -7 3 1 1053.95 1083.37 9.36 o -6 3 1 501.89 499.78 26.35 o -5 3 1 112.53 112.67 2.35 o -4 3 1 110.78 102.57 2.82 o -2 3 1 80.12 74.13 0.81 o -1 3 1 676.16 644.79 3.23 o 0 3 1 90.28 95.82 0.78 o 1 3 1 664.09 639.25 9.12 o 2 3 1 87.58 79.42 0.85 o 4 3 1 103.15 95.43 1.17 o 5 3 1 117.40 116.79 1.28 o 6 3 1 495.47 476.50 5.46 o 11 3 1 21.06 19.55 1.27 o -10 4 1 32.33 25.57 2.77 o -8 4 1 203.75 169.82 13.39 o -7 4 1 463.43 477.19 6.59 o -6 4 1 247.45 254.86 4.06 o -5 4 1 1320.48 1321.51 39.76 o -4 4 1 1400.40 1442.84 39.75 o -3 4 1 993.24 1075.14 9.85 o -2 4 1 1381.94 1252.94 8.84 o 0 4 1 68.54 71.61 0.99 o 2 4 1 1382.09 1245.10 10.67 o 3 4 1 1001.07 1084.27 12.60 o 4 4 1 1379.79 1436.79 24.35 o 5 4 1 1313.08 1305.98 18.63 o 6 4 1 244.17 256.76 4.74 o 7 4 1 460.14 459.89 4.36 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546.25 547.86 7.65 o 4 10 1 59.16 58.83 0.97 o 5 10 1 3.42 4.25 0.73 o 6 10 1 38.50 44.65 1.64 o 7 10 1 416.98 421.71 12.46 o 8 10 1 81.23 84.53 2.90 o 9 10 1 70.55 62.36 4.36 o 10 10 1 15.73 15.87 1.34 o -10 11 1 9.20 9.23 1.06 o -9 11 1 58.31 63.59 3.04 o -8 11 1 110.73 116.20 4.95 o -7 11 1 126.01 123.69 4.14 o -6 11 1 741.79 746.40 19.86 o -5 11 1 828.25 847.24 13.04 o -4 11 1 332.93 314.88 4.31 o -3 11 1 552.38 554.61 5.61 o -2 11 1 110.56 113.06 1.96 o -1 11 1 1229.30 1212.88 10.69 o 0 11 1 327.87 356.21 3.99 o 1 11 1 1212.02 1223.04 8.97 o 2 11 1 112.42 113.41 1.23 o 3 11 1 557.60 568.79 6.97 o 4 11 1 335.48 317.09 3.77 o 5 11 1 822.89 842.80 14.81 o 6 11 1 748.48 763.04 25.98 o 7 11 1 127.87 124.51 4.87 o 8 11 1 113.24 118.49 6.16 o 9 11 1 59.39 66.48 3.40 o 10 11 1 8.94 7.37 0.57 o -9 12 1 41.61 40.34 3.47 o -8 12 1 154.48 148.88 6.27 o -7 12 1 40.52 50.74 1.85 o -6 12 1 238.67 227.51 4.78 o -5 12 1 694.18 747.18 15.26 o -4 12 1 143.20 150.20 2.45 o -3 12 1 152.38 157.97 2.60 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78.21 2.45 o -4 20 2 477.33 486.17 24.49 o -3 20 2 49.50 45.80 1.94 o -2 20 2 71.91 65.23 2.33 o -1 20 2 506.38 524.86 14.74 o 0 20 2 109.19 99.34 2.44 o 1 20 2 506.41 529.69 16.24 o 2 20 2 72.49 63.38 3.41 o 3 20 2 51.38 47.82 2.29 o 4 20 2 474.22 484.22 19.86 o 5 20 2 81.53 77.98 1.56 o 6 20 2 3.19 1.75 0.39 o -6 21 2 2.84 1.40 0.44 o -5 21 2 10.41 10.78 1.30 o -4 21 2 304.22 310.84 14.87 o -3 21 2 63.04 63.51 2.46 o -2 21 2 37.55 39.82 2.02 o -1 21 2 75.63 74.33 2.52 o 0 21 2 1.27 3.12 0.36 o 1 21 2 75.82 74.89 2.21 o 2 21 2 32.66 33.14 1.42 o 3 21 2 61.83 63.04 3.30 o 4 21 2 303.62 314.39 11.77 o 5 21 2 9.99 9.22 0.59 o 6 21 2 3.74 2.45 0.71 o -5 22 2 12.59 11.68 0.88 o -4 22 2 55.33 55.13 2.83 o -3 22 2 186.57 181.41 10.23 o -2 22 2 4.28 4.97 1.03 o -1 22 2 2.46 5.10 0.95 o 0 22 2 15.46 16.99 0.93 o 1 22 2 1.45 3.99 1.31 o 2 22 2 3.99 4.21 0.52 o 3 22 2 188.75 186.05 9.96 o 4 22 2 54.70 55.39 3.12 o 5 22 2 14.14 13.89 0.72 o -4 23 2 77.99 78.29 5.85 o -3 23 2 37.70 39.01 2.47 o -2 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