#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/47/2014722.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_2014722_Fobs loop_ _publ_author_name 'Seela, Frank' 'Sirivolu, Venkata Ramana' 'He, Junlin' 'Eickmeier, Henning' _publ_section_title ; 3-Bromo-1-(2-deoxy-\b-D-erythro-pentofuranosyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine: a nucleoside which strongly enhances DNA duplex stability ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o67 _journal_page_last o69 _journal_volume 61 _journal_year 2005 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.5939 _cell_length_b 9.2822 _cell_length_c 18.1636 _exptl_crystal_F_000 696.00 _reflns_d_resolution_high 0.7107 _[local]_cod_data_source_file sk1785Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Nnc003 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 261.03 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' '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 0 361.51 454.08 16.74 o 4 0 0 30907.56 29565.84 697.00 o 6 0 0 812.42 771.49 17.76 o 8 0 0 439.12 408.26 19.28 o 10 0 0 21.78 -9.56 16.48 o 1 1 0 310.25 288.32 8.28 o 2 1 0 21661.59 21241.63 329.53 o 3 1 0 1990.19 2197.94 85.61 o 4 1 0 1709.24 1859.06 65.48 o 5 1 0 1040.05 1014.62 28.43 o 6 1 0 382.03 353.12 23.38 o 7 1 0 188.75 202.79 14.03 o 8 1 0 9.06 1.07 13.96 o 9 1 0 61.20 77.44 17.97 o 10 1 0 4.37 -16.42 16.42 o 0 2 0 12358.80 8640.58 577.83 o 1 2 0 2451.91 2993.98 136.40 o 2 2 0 815.09 761.41 20.87 o 3 2 0 2502.96 2474.31 135.27 o 4 2 0 117.09 119.67 7.64 o 5 2 0 405.66 377.86 18.44 o 6 2 0 7.62 24.48 10.24 o 7 2 0 257.00 312.37 15.53 o 8 2 0 21.43 13.85 14.59 o 9 2 0 0.81 -16.81 16.81 o 10 2 0 28.42 45.33 17.52 o 1 3 0 11021.77 11963.55 446.37 o 2 3 0 5354.97 5785.73 149.99 o 3 3 0 2662.60 2683.22 72.21 o 4 3 0 203.64 216.34 9.54 o 5 3 0 610.39 633.65 16.76 o 6 3 0 892.66 893.46 22.83 o 7 3 0 13.75 41.28 14.20 o 8 3 0 3.99 7.76 14.78 o 9 3 0 2.10 -3.47 18.14 o 10 3 0 22.57 3.54 24.87 o 0 4 0 75.01 43.08 8.83 o 1 4 0 1098.39 1086.61 114.37 o 2 4 0 737.75 781.70 35.81 o 3 4 0 4.58 -6.74 6.74 o 4 4 0 503.29 499.59 16.39 o 5 4 0 217.08 217.22 12.56 o 6 4 0 428.14 465.89 16.58 o 7 4 0 80.82 73.34 18.72 o 8 4 0 7.55 9.76 16.03 o 9 4 0 1.83 -11.72 32.71 o 10 4 0 1.14 0.69 18.36 o 1 5 0 1171.75 1247.43 116.70 o 2 5 0 500.96 466.74 16.17 o 3 5 0 626.27 671.69 17.22 o 4 5 0 424.58 425.99 14.28 o 5 5 0 215.20 261.61 15.26 o 6 5 0 543.11 522.63 29.60 o 7 5 0 164.37 137.21 16.33 o 8 5 0 58.25 79.87 18.26 o 9 5 0 22.13 47.94 17.03 o 0 6 0 171.03 132.00 14.20 o 1 6 0 1900.49 1844.17 126.23 o 2 6 0 63.56 79.52 26.91 o 3 6 0 1212.06 1287.31 30.72 o 4 6 0 163.42 149.96 20.13 o 5 6 0 567.82 574.34 20.20 o 6 6 0 2.22 14.71 27.41 o 7 6 0 327.61 388.35 20.98 o 8 6 0 1.28 -0.66 15.35 o 9 6 0 8.85 -10.85 21.97 o 1 7 0 2072.18 1804.37 96.28 o 2 7 0 370.48 409.38 76.29 o 3 7 0 423.59 461.92 18.10 o 4 7 0 6.16 12.59 20.63 o 5 7 0 241.71 251.06 17.43 o 6 7 0 9.62 43.58 15.58 o 7 7 0 65.40 65.33 18.02 o 8 7 0 0.28 23.58 16.78 o 9 7 0 24.81 58.55 49.17 o 0 8 0 761.35 600.95 20.18 o 1 8 0 626.56 574.83 20.75 o 2 8 0 31.84 46.84 13.73 o 3 8 0 146.73 131.95 15.89 o 4 8 0 134.90 158.70 17.80 o 5 8 0 441.21 480.92 22.10 o 6 8 0 30.56 46.58 17.91 o 7 8 0 51.53 49.12 16.88 o 8 8 0 3.58 9.44 18.02 o 1 9 0 4.67 0.33 15.51 o 2 9 0 234.11 267.84 19.37 o 3 9 0 64.67 81.59 16.74 o 4 9 0 1.57 -0.12 30.02 o 5 9 0 66.31 90.22 19.18 o 6 9 0 38.79 37.94 26.56 o 7 9 0 0.01 -0.12 17.63 o 0 10 0 267.58 221.68 20.04 o 1 10 0 344.50 300.17 46.20 o 2 10 0 0.81 -12.30 20.20 o 3 10 0 417.26 488.93 64.14 o 4 10 0 23.38 26.41 19.23 o 5 10 0 43.93 57.30 18.93 o 6 10 0 0.36 13.91 18.67 o 1 11 0 342.43 327.69 42.60 o 2 11 0 0.79 -3.90 50.65 o 3 11 0 272.44 317.02 23.17 o 4 11 0 38.79 18.31 30.09 o 5 11 0 183.88 208.74 22.69 o 0 12 0 303.57 224.70 24.32 o 1 12 0 21.43 35.34 50.30 o 2 12 0 5.09 23.48 26.63 o 3 12 0 62.66 40.79 21.53 o 4 12 0 118.30 179.10 25.85 o 1 13 0 4.64 -20.27 23.38 o 1 0 1 478.24 520.74 17.66 o 2 0 1 68138.81 61410.28 850.57 o 3 0 1 3545.67 3098.24 103.74 o 4 0 1 2.19 9.25 8.19 o 5 0 1 457.83 453.67 13.85 o 6 0 1 5135.81 5017.96 135.46 o 7 0 1 80.52 83.20 12.54 o 8 0 1 183.94 121.36 22.32 o 9 0 1 8.88 5.08 22.25 o 10 0 1 152.12 125.74 18.38 o -10 1 1 37.06 39.70 24.72 o -9 1 1 43.93 78.27 25.71 o -8 1 1 222.65 190.16 23.59 o -7 1 1 173.48 196.38 19.21 o -6 1 1 40.08 50.44 14.41 o -5 1 1 539.14 490.24 35.32 o -4 1 1 3671.03 3886.44 193.41 o -3 1 1 1276.53 1189.99 54.82 o -2 1 1 4929.50 4795.14 142.41 o -1 1 1 783.18 832.98 32.92 o 0 1 1 2040.09 1602.86 65.34 o 1 1 1 1359.40 1512.67 65.27 o 2 1 1 5114.83 4875.67 146.22 o 3 1 1 1082.30 1015.51 42.67 o 4 1 1 3892.81 3929.95 194.40 o 5 1 1 769.15 871.97 42.38 o 6 1 1 14.51 49.02 13.56 o 7 1 1 235.99 193.69 20.49 o 8 1 1 251.67 229.44 24.02 o 9 1 1 57.43 83.92 25.57 o 10 1 1 40.74 46.62 23.59 o -10 2 1 39.75 39.13 25.01 o -9 2 1 39.60 31.79 25.29 o -8 2 1 44.30 8.48 20.63 o -7 2 1 198.72 160.92 20.20 o -6 2 1 197.46 188.04 17.66 o -5 2 1 632.87 642.82 20.34 o -4 2 1 2921.65 2968.69 120.79 o -3 2 1 650.07 597.33 20.91 o -2 2 1 277.43 292.87 13.00 o -1 2 1 5713.29 5908.42 167.13 o 0 2 1 9300.95 6633.55 127.39 o 1 2 1 4674.51 5379.61 155.83 o 2 2 1 312.26 327.48 9.32 o 3 2 1 631.74 672.20 24.87 o 4 2 1 2558.69 2641.21 101.16 o 5 2 1 688.95 721.79 28.96 o 6 2 1 227.91 229.58 17.66 o 7 2 1 154.09 160.78 19.50 o 8 2 1 41.48 39.70 21.47 o 9 2 1 51.11 62.59 25.01 o 10 2 1 43.11 30.37 23.88 o -10 3 1 18.68 -14.41 24.87 o -9 3 1 49.58 38.57 26.70 o -8 3 1 9.66 -4.24 22.89 o -7 3 1 250.44 296.40 22.18 o -6 3 1 24.66 24.16 14.98 o -5 3 1 663.65 694.24 21.90 o -4 3 1 1321.64 1196.49 44.93 o -3 3 1 1501.05 1546.58 62.45 o -2 3 1 1404.05 1453.48 59.62 o -1 3 1 1837.00 2127.80 77.28 o 0 3 1 13083.12 9272.23 624.31 o 1 3 1 2043.25 2644.60 100.73 o 2 3 1 1373.67 1456.58 64.28 o 3 3 1 1257.13 1327.88 61.03 o 4 3 1 1531.52 1613.54 65.55 o 5 3 1 625.59 668.39 28.26 o 6 3 1 6.94 25.57 14.98 o 7 3 1 291.52 243.71 21.90 o 8 3 1 10.90 14.41 20.63 o 9 3 1 45.67 27.27 26.98 o 10 3 1 24.40 63.29 25.29 o -10 4 1 5.51 64.56 26.14 o -9 4 1 22.86 19.07 22.60 o -8 4 1 91.71 134.21 25.57 o -7 4 1 123.17 73.32 21.05 o -6 4 1 16.30 -5.65 15.96 o -5 4 1 351.46 336.38 20.06 o -4 4 1 451.22 414.51 18.65 o -3 4 1 2247.68 2164.39 84.06 o -2 4 1 689.86 643.67 17.24 o -1 4 1 2673.02 2832.64 105.25 o 0 4 1 664.95 616.91 44.79 o 1 4 1 2882.58 3406.65 135.20 o 2 4 1 911.94 925.09 34.05 o 3 4 1 2127.55 2216.38 87.03 o 4 4 1 414.58 425.39 17.24 o 5 4 1 390.95 393.89 19.64 o 6 4 1 71.41 69.51 16.95 o 8 4 1 90.94 71.63 23.31 o 9 4 1 25.11 39.42 24.16 o 10 4 1 7.53 44.64 25.01 o -9 5 1 30.31 16.81 24.30 o -8 5 1 28.24 32.78 24.87 o -7 5 1 188.08 98.05 22.89 o -6 5 1 191.13 164.02 20.91 o -5 5 1 559.62 603.12 24.30 o -4 5 1 224.55 183.66 16.95 o -3 5 1 2030.52 2252.12 92.68 o -2 5 1 682.59 710.35 34.90 o -1 5 1 3521.09 3639.76 124.47 o 0 5 1 1574.17 1098.57 73.46 o 1 5 1 3136.49 3605.15 129.41 o 2 5 1 679.32 777.32 28.96 o 3 5 1 2004.93 2349.18 89.29 o 4 5 1 204.25 183.10 16.53 o 5 5 1 469.87 511.99 22.60 o 6 5 1 194.60 204.29 21.33 o 7 5 1 153.12 160.92 22.04 o 8 5 1 19.12 -23.17 23.17 o -9 6 1 16.52 27.27 26.42 o -8 6 1 30.58 13.99 22.18 o -7 6 1 22.50 -22.18 22.18 o -6 6 1 19.07 15.82 19.64 o -5 6 1 483.02 513.69 26.00 o -4 6 1 411.23 426.94 23.31 o -3 6 1 1198.26 1293.69 52.13 o -2 6 1 279.06 280.44 18.93 o -1 6 1 1742.83 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384.56 399.96 26.84 o -1 8 1 839.62 731.26 39.13 o 0 8 1 4.53 7.09 11.91 o 1 8 1 812.34 793.14 31.65 o 2 8 1 239.09 251.76 23.73 o 3 8 1 953.13 1064.54 34.33 o 4 8 1 150.84 131.53 23.45 o 5 8 1 107.02 98.19 23.73 o 6 8 1 2.51 -19.36 23.03 o 7 8 1 86.44 111.19 25.29 o 8 8 1 11.45 -0.42 25.57 o -7 9 1 22.49 44.79 26.14 o -6 9 1 25.61 -16.39 24.58 o -5 9 1 34.89 43.80 26.00 o -4 9 1 61.79 52.13 25.43 o -3 9 1 193.93 234.10 26.84 o -2 9 1 8.91 4.66 21.76 o -1 9 1 97.96 113.02 24.02 o 0 9 1 157.74 156.02 16.72 o 1 9 1 68.55 32.92 21.62 o 2 9 1 3.69 19.07 21.19 o 3 9 1 184.41 184.37 26.28 o 4 9 1 77.54 79.96 24.72 o 5 9 1 17.04 33.34 26.42 o 6 9 1 25.57 30.94 23.31 o 7 9 1 24.66 65.98 25.85 o -6 10 1 12.33 -26.84 26.84 o -5 10 1 77.72 94.52 27.13 o -4 10 1 192.00 144.53 31.51 o -3 10 1 206.39 198.50 31.08 o -2 10 1 129.53 106.95 30.23 o -1 10 1 583.93 488.26 34.19 o 0 10 1 588.16 461.55 53.33 o 1 10 1 582.96 556.36 35.04 o 2 10 1 89.49 63.72 26.00 o 3 10 1 224.12 231.27 30.52 o 4 10 1 178.29 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24.02 o -9 1 2 2.00 -6.22 23.45 o -8 1 2 23.93 55.38 21.33 o -7 1 2 776.98 748.78 28.96 o -6 1 2 171.08 152.72 15.96 o -5 1 2 266.35 241.59 15.12 o -4 1 2 907.60 845.98 33.62 o -3 1 2 1674.87 1368.85 50.01 o -2 1 2 3241.84 3312.14 125.17 o -1 1 2 1656.32 1664.26 72.76 o 0 1 2 4852.25 3896.80 82.29 o 1 1 2 1176.20 1324.91 45.77 o 2 1 2 3389.13 3564.46 128.14 o 3 1 2 1696.73 1502.64 61.74 o 4 1 2 833.43 849.09 37.72 o 5 1 2 153.78 140.15 13.42 o 6 1 2 208.33 211.35 16.95 o 7 1 2 833.75 845.41 45.49 o 8 1 2 10.28 37.72 19.92 o 9 1 2 1.63 -16.67 23.45 o 10 1 2 21.32 -2.68 23.31 o -10 2 2 16.51 26.14 25.01 o -9 2 2 1.01 7.91 25.15 o -8 2 2 13.11 9.18 21.62 o -7 2 2 128.31 99.74 19.07 o -6 2 2 965.10 986.55 43.80 o -5 2 2 17.83 20.91 11.87 o -4 2 2 245.13 207.96 13.00 o -3 2 2 418.18 455.48 17.24 o -2 2 2 7704.32 7382.10 203.72 o -1 2 2 1879.09 2089.51 102.14 o 0 2 2 208.55 188.93 6.29 o 1 2 2 1795.51 2114.52 98.05 o 2 2 2 8564.31 8535.92 212.20 o 3 2 2 521.81 539.12 32.35 o 4 2 2 194.04 191.43 12.15 o 6 2 2 1107.78 1214.01 64.00 o 7 2 2 109.11 115.14 18.22 o 8 2 2 7.43 -4.24 23.73 o 9 2 2 1.38 37.86 24.30 o 10 2 2 12.65 38.00 24.58 o -10 3 2 3.32 21.90 25.01 o -9 3 2 4.47 3.81 24.72 o -8 3 2 35.81 48.03 22.75 o -7 3 2 23.24 30.23 17.80 o -6 3 2 99.45 115.00 16.95 o -5 3 2 147.97 142.69 14.98 o -4 3 2 876.20 783.25 35.32 o -3 3 2 925.81 932.44 34.47 o -2 3 2 89.03 85.90 8.62 o -1 3 2 4010.17 4729.31 188.18 o 0 3 2 1466.24 1108.66 92.61 o 1 3 2 4542.90 5871.69 206.83 o 2 3 2 125.19 116.98 8.34 o 3 3 2 1032.42 1067.36 47.05 o 4 3 2 1194.15 1165.27 35.46 o 5 3 2 174.51 177.45 15.12 o 6 3 2 112.39 99.88 16.39 o 7 3 2 36.10 55.10 17.80 o 8 3 2 28.64 38.85 22.32 o 9 3 2 3.53 -6.50 24.58 o 10 3 2 3.33 5.37 24.16 o -10 4 2 24.63 0.71 26.42 o -9 4 2 1.85 -8.19 23.31 o -8 4 2 11.27 20.77 22.89 o -7 4 2 50.07 46.20 19.50 o -6 4 2 268.47 214.04 20.34 o -5 4 2 739.48 765.45 27.83 o -4 4 2 50.17 37.16 12.15 o -3 4 2 4969.36 5127.29 172.22 o -2 4 2 926.72 1063.12 40.55 o -1 4 2 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