#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017025.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_2017025_Fobs loop_ _publ_author_name 'Budow, Simone' 'Leonard, Peter' 'Eickmeier, Henning' 'Reuter, Hans' 'Seela, Frank' _publ_section_title ; The N^1^-(2'-deoxyribofuranoside) of 3-iodo-5-nitroindole: a universal nucleoside forming nitro--iodo interactions ; _journal_coeditor_code TR3054 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o100 _journal_page_last o102 _journal_volume 65 _journal_year 2009 _space_group_IT_number 18 _symmetry_space_group_name_Hall 'P 2 2ab' _symmetry_space_group_name_H-M 'P 21 21 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 17.5493 _cell_length_b 7.0981 _cell_length_c 10.9242 _exptl_crystal_F_000 792.00 _reflns_d_resolution_high 0.8001 _[local]_cod_data_source_file tr3054Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SB006_0ma in P2(1)2(1)2' _shelx_refln_list_code 4 _shelx_F_calc_maximum 425.15 _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 3487.65 3603.39 40.00 o 4 0 0 2608.29 2486.67 33.80 o 6 0 0 756.77 827.13 20.70 o 8 0 0 12734.23 12245.04 141.26 o 10 0 0 35561.97 35787.27 359.38 o 12 0 0 20107.13 20098.89 227.41 o 14 0 0 5356.38 5153.21 92.75 o 16 0 0 783.21 848.63 70.46 o 18 0 0 511.69 591.70 89.67 o 20 0 0 4307.39 4289.73 217.00 o 1 1 0 337.90 354.66 5.54 o 2 1 0 13118.81 13277.62 78.29 o 3 1 0 1662.98 1671.43 14.56 o 4 1 0 4105.12 4106.94 29.80 o 5 1 0 782.32 783.22 12.84 o 6 1 0 27187.94 26420.44 171.50 o 7 1 0 1269.28 1284.31 18.75 o 8 1 0 4710.30 4299.85 40.23 o 9 1 0 145.92 127.16 10.16 o 10 1 0 4365.70 4401.07 45.08 o 11 1 0 416.75 431.91 16.18 o 12 1 0 16.09 11.16 9.44 o 13 1 0 34.71 28.19 10.52 o 14 1 0 7211.86 6924.75 73.93 o 15 1 0 169.33 147.52 17.52 o 16 1 0 6100.64 5868.32 144.82 o 17 1 0 206.28 201.08 37.99 o 18 1 0 5257.95 4805.20 178.33 o 19 1 0 6.85 -11.65 33.56 o 20 1 0 3076.64 2912.09 125.36 o 21 1 0 6.07 56.79 40.78 o 0 2 0 180751.61 170811.42 2079.51 o 1 2 0 3040.03 3054.79 28.99 o 2 2 0 4982.31 4680.29 36.63 o 3 2 0 26.48 33.33 4.27 o 4 2 0 1393.78 1400.10 14.53 o 5 2 0 22.74 22.09 6.05 o 6 2 0 766.85 756.93 14.07 o 7 2 0 616.93 656.87 14.18 o 8 2 0 7673.44 7593.40 61.81 o 9 2 0 857.68 846.79 18.32 o 10 2 0 14375.46 14575.72 115.47 o 11 2 0 1120.26 1142.61 23.01 o 12 2 0 17611.82 17262.06 132.34 o 13 2 0 296.23 332.18 16.41 o 14 2 0 8352.59 8153.82 82.87 o 15 2 0 501.63 476.33 27.42 o 16 2 0 588.84 618.10 33.01 o 17 2 0 30.47 -4.10 27.47 o 18 2 0 462.39 516.47 54.39 o 19 2 0 142.97 226.60 47.84 o 20 2 0 2879.39 2707.36 120.88 o 21 2 0 194.75 147.38 53.40 o 1 3 0 2017.79 2183.84 25.87 o 2 3 0 1039.95 979.17 14.49 o 3 3 0 208.02 188.28 7.39 o 4 3 0 10053.59 9721.01 73.73 o 5 3 0 6896.36 6947.90 53.60 o 6 3 0 21054.37 21179.30 150.22 o 7 3 0 990.36 969.40 16.94 o 8 3 0 1864.22 1694.54 23.77 o 9 3 0 4.17 5.53 7.82 o 10 3 0 2381.41 2411.27 31.04 o 11 3 0 83.19 63.48 10.74 o 12 3 0 22.34 8.03 10.85 o 13 3 0 2.74 13.95 12.08 o 14 3 0 5345.92 5318.59 78.20 o 15 3 0 1631.10 1630.03 47.83 o 16 3 0 6051.87 6089.82 136.20 o 17 3 0 938.68 901.96 52.01 o 18 3 0 3361.66 3489.21 118.38 o 19 3 0 71.79 100.68 36.29 o 20 3 0 1452.44 1413.26 108.59 o 0 4 0 68415.23 70474.45 1010.05 o 1 4 0 4651.57 4473.36 46.43 o 2 4 0 5733.02 5441.78 52.21 o 3 4 0 1389.40 1375.91 19.07 o 4 4 0 1417.28 1417.49 19.28 o 5 4 0 34.08 28.87 7.39 o 6 4 0 332.17 352.14 12.08 o 7 4 0 369.88 382.93 12.45 o 8 4 0 6447.32 6344.91 59.89 o 9 4 0 1245.28 1253.54 25.38 o 10 4 0 11644.36 11628.28 107.98 o 11 4 0 1922.70 1965.26 33.45 o 12 4 0 7458.75 7454.63 85.37 o 13 4 0 2158.21 2150.07 45.86 o 14 4 0 5546.76 5684.89 89.20 o 15 4 0 561.35 561.36 33.89 o 16 4 0 368.74 359.46 30.71 o 17 4 0 417.34 459.09 39.27 o 18 4 0 1064.38 1179.92 108.85 o 19 4 0 328.55 398.65 62.95 o 1 5 0 73.45 87.01 11.97 o 2 5 0 2707.13 2627.46 37.77 o 3 5 0 2263.92 2248.04 37.94 o 4 5 0 2250.97 2156.92 31.13 o 5 5 0 5834.66 5775.94 64.89 o 6 5 0 4302.29 4211.85 49.19 o 7 5 0 3365.73 3375.82 45.93 o 8 5 0 3696.00 3664.90 50.60 o 9 5 0 121.34 118.71 14.79 o 10 5 0 1691.59 1691.19 34.30 o 11 5 0 19.70 19.30 13.23 o 12 5 0 120.04 125.51 18.56 o 13 5 0 287.00 274.69 26.58 o 14 5 0 1279.31 1343.58 49.75 o 15 5 0 2070.90 2029.14 79.66 o 16 5 0 2672.41 2747.18 95.25 o 17 5 0 1180.90 1266.21 95.37 o 18 5 0 2666.72 2675.34 422.49 o 0 6 0 17563.22 16754.51 378.78 o 1 6 0 6384.55 6192.63 115.96 o 2 6 0 2034.40 1973.17 47.90 o 3 6 0 9.06 0.82 15.20 o 4 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542.37 44.66 o 9 8 0 1016.71 1129.39 84.16 o 0 0 1 3530.72 3577.84 52.73 o 1 0 1 1140.63 1149.66 13.08 o 2 0 1 154.46 140.91 4.62 o 3 0 1 18259.86 18491.65 126.30 o 4 0 1 2963.36 2897.47 27.14 o 5 0 1 42471.45 43283.59 281.15 o 6 0 1 168.77 152.83 7.97 o 7 0 1 10949.27 10647.40 92.62 o 8 0 1 6.17 7.22 7.33 o 9 0 1 11171.72 11261.96 100.41 o 10 0 1 265.35 279.26 12.54 o 11 0 1 452.74 477.02 16.84 o 12 0 1 847.73 829.93 21.72 o 13 0 1 4707.56 4805.50 56.34 o 14 0 1 4896.08 4818.57 59.47 o 15 0 1 8881.81 8872.59 108.17 o 16 0 1 6.35 51.01 26.48 o 17 0 1 9601.56 9073.76 228.89 o 18 0 1 359.78 409.53 55.63 o 19 0 1 4148.02 3763.53 139.17 o 20 0 1 65.51 51.24 39.84 o 21 0 1 221.76 234.98 58.21 o -21 1 1 2319.38 2319.55 118.73 o -20 1 1 46.70 74.66 41.48 o -19 1 1 2567.81 2437.37 111.68 o -18 1 1 471.90 447.58 56.99 o -17 1 1 24.29 38.19 29.12 o -16 1 1 2165.29 2033.72 69.14 o -15 1 1 1101.79 1155.25 34.86 o -14 1 1 725.90 744.98 23.73 o -13 1 1 6784.48 6713.61 71.83 o -12 1 1 675.99 653.27 20.45 o -11 1 1 10892.22 10762.83 96.01 o -10 1 1 301.46 360.02 13.54 o -9 1 1 8373.85 8206.14 74.91 o -8 1 1 185.58 135.13 10.72 o -7 1 1 9550.01 9756.67 78.11 o -6 1 1 5000.64 5016.96 42.03 o -5 1 1 935.46 912.18 12.84 o -4 1 1 12288.77 12463.39 80.30 o -3 1 1 37834.28 38089.14 231.36 o -2 1 1 1860.96 1925.25 16.51 o -1 1 1 7935.04 7937.63 55.22 o 0 1 1 1353.04 1372.05 13.47 o 1 1 1 7992.87 8027.44 54.08 o 2 1 1 1920.81 1959.04 15.94 o 3 1 1 37307.10 37572.55 218.43 o 4 1 1 12370.77 12510.23 78.85 o 5 1 1 871.40 829.13 13.05 o 6 1 1 4816.77 4888.61 40.76 o 7 1 1 9682.63 9899.08 71.60 o 8 1 1 188.19 128.92 9.72 o 9 1 1 8521.22 8214.01 68.66 o 10 1 1 351.02 376.09 13.69 o 11 1 1 10483.33 10338.60 89.44 o 12 1 1 668.36 697.77 20.22 o 13 1 1 6690.69 6750.63 69.14 o 14 1 1 727.85 740.54 23.58 o 15 1 1 1101.53 1114.52 35.29 o 16 1 1 2148.12 2081.23 78.38 o 17 1 1 15.67 10.73 31.72 o 18 1 1 501.81 442.85 57.54 o 19 1 1 2497.16 2426.62 122.74 o 20 1 1 21.33 21.42 37.01 o 21 1 1 2277.53 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1686.13 41.95 o -11 5 1 5656.11 5709.15 71.07 o -10 5 1 1662.18 1762.44 37.87 o -9 5 1 2754.08 2777.25 47.70 o -8 5 1 919.49 971.12 27.04 o -7 5 1 1398.35 1404.19 30.32 o -6 5 1 3092.24 3047.94 43.94 o -5 5 1 21.93 30.16 10.19 o -4 5 1 3067.85 3066.06 38.20 o -3 5 1 5519.43 5545.77 60.64 o -2 5 1 3286.14 3286.47 44.82 o -1 5 1 5167.86 5032.85 64.27 o 0 5 1 184.23 173.68 10.00 o 1 5 1 5521.76 5408.50 77.37 o 2 5 1 3276.29 3258.53 59.97 o 3 5 1 5414.27 5537.84 76.88 o 4 5 1 3073.38 3010.74 42.58 o 5 5 1 5.38 1.44 8.34 o 6 5 1 3101.40 3116.26 41.30 o 7 5 1 1475.24 1499.81 28.23 o 8 5 1 739.70 756.54 22.84 o 9 5 1 2666.48 2721.07 41.04 o 10 5 1 1677.49 1655.17 33.46 o 11 5 1 5375.97 5395.09 75.13 o 12 5 1 1715.05 1772.59 45.93 o 13 5 1 2504.96 2481.40 63.73 o 14 5 1 1014.61 1001.83 51.02 o 15 5 1 305.81 364.05 43.88 o 16 5 1 862.31 867.92 60.62 o 17 5 1 100.38 72.58 47.73 o 18 5 1 251.20 255.01 74.37 o -16 6 1 1813.76 1877.29 149.18 o -15 6 1 2012.72 2047.04 128.29 o -14 6 1 1804.80 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