#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:00:40 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180898 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/38/2103873.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_2103873_Fobs loop_ _publ_author_name 'Melguizo, Manuel' 'Quesada, Antonio' 'Low, John N.' 'Glidewell, Christopher' _publ_section_title ; Supramolecular structures of N^4^-substituted 2,4-diamino-6-benzyloxy-5-nitrosopyrimidines ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 263 _journal_page_last 276 _journal_volume 59 _journal_year 2003 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 121.970 _cell_angle_gamma 90.000 _cell_length_a 28.3925 _cell_length_b 8.1627 _cell_length_c 15.1540 _exptl_crystal_F_000 1280.00 _reflns_d_resolution_high 0.7692 _cod_data_source_file na01457sup7.hkl _cod_data_source_block 7 #BEGIN Tags that were not found in dictionaries: _shelx_title ' 314 - EXOR C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 442.45 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 18008.62 17430.72 805.27 o 6 0 0 7531.95 7286.32 217.42 o 8 0 0 2126.69 1997.48 86.97 o 10 0 0 689.69 737.04 43.27 o 12 0 0 273.63 193.43 61.50 o 14 0 0 1187.96 1074.74 86.97 o 16 0 0 52.18 30.60 43.27 o 18 0 0 25.84 -43.27 43.27 o 20 0 0 13.32 122.38 61.19 o 22 0 0 46.86 61.19 61.19 o 24 0 0 14.97 61.19 122.38 o 26 0 0 20.44 0.00 122.38 o 28 0 0 0.11 -61.19 122.38 o 3 1 0 11057.67 9796.23 260.17 o 5 1 0 41421.32 37781.68 909.38 o 7 1 0 25772.02 24044.94 624.87 o 9 1 0 11468.40 10974.87 236.97 o 11 1 0 155.58 163.83 35.33 o 13 1 0 322.23 300.60 30.60 o 15 1 0 9.34 15.30 30.60 o 17 1 0 183.76 197.49 33.96 o 19 1 0 0.16 -30.60 43.27 o 21 1 0 221.24 237.58 92.09 o 23 1 0 21.05 0.00 61.19 o 25 1 0 35.42 61.19 61.19 o 27 1 0 55.28 -20.40 61.19 o 0 2 0 6898.68 6391.70 674.51 o 2 2 0 230.23 245.38 61.19 o 4 2 0 6724.43 6399.60 148.12 o 6 2 0 33772.89 32791.29 1157.85 o 8 2 0 505.68 417.03 30.75 o 10 2 0 105.85 122.99 43.48 o 12 2 0 402.14 485.58 30.75 o 14 2 0 353.00 385.99 30.67 o 16 2 0 19.01 30.67 30.67 o 18 2 0 229.53 162.22 153.28 o 20 2 0 153.32 356.42 122.99 o 22 2 0 59.44 30.60 43.27 o 24 2 0 12.53 -30.60 91.79 o 26 2 0 129.34 212.18 61.19 o 28 2 0 46.35 -40.79 54.73 o 1 3 0 2940.10 2941.09 82.25 o 3 3 0 660.76 677.98 30.67 o 5 3 0 17766.09 18074.75 463.05 o 7 3 0 234.12 307.02 30.67 o 9 3 0 2853.57 2828.56 82.70 o 11 3 0 194.46 206.78 30.75 o 13 3 0 761.93 758.26 53.48 o 15 3 0 465.99 475.18 34.16 o 17 3 0 39.74 30.90 43.70 o 19 3 0 739.28 682.06 86.97 o 21 3 0 6.36 0.00 43.48 o 23 3 0 6.29 40.86 54.79 o 25 3 0 2.26 -20.46 55.22 o 27 3 0 4.74 -61.19 184.18 o 29 3 0 1.97 0.00 184.18 o 0 4 0 2594.98 2814.79 72.61 o 2 4 0 3731.85 3767.64 114.30 o 4 4 0 7203.18 7803.59 241.51 o 6 4 0 246.97 253.12 30.67 o 8 4 0 831.27 923.57 31.78 o 10 4 0 26.04 30.60 43.27 o 12 4 0 3.02 41.13 38.69 o 14 4 0 49.38 107.42 30.67 o 16 4 0 30.61 0.00 27.53 o 18 4 0 512.27 455.36 41.18 o 20 4 0 239.87 246.67 92.40 o 22 4 0 10.99 0.00 43.70 o 24 4 0 125.38 184.80 122.99 o 26 4 0 1.74 61.19 122.99 o 28 4 0 0.90 -122.99 184.18 o 1 5 0 3619.09 3899.37 91.19 o 3 5 0 1130.41 1189.72 54.95 o 5 5 0 390.35 407.77 29.68 o 7 5 0 989.04 937.31 61.50 o 9 5 0 195.48 206.05 30.67 o 11 5 0 143.92 188.90 30.67 o 13 5 0 982.31 853.35 43.62 o 15 5 0 55.72 81.86 48.57 o 17 5 0 118.60 102.66 35.56 o 19 5 0 155.17 153.89 43.70 o 21 5 0 0.01 -61.80 61.80 o 23 5 0 36.98 -61.80 122.99 o 25 5 0 0.23 0.00 122.99 o 27 5 0 4.65 0.00 184.80 o 0 6 0 45.99 30.60 43.27 o 2 6 0 1099.04 1175.89 35.77 o 4 6 0 761.43 720.19 38.87 o 6 6 0 329.23 323.20 38.89 o 8 6 0 0.00 20.46 38.59 o 10 6 0 20.64 20.53 35.56 o 12 6 0 107.42 185.00 91.79 o 14 6 0 29.14 185.41 61.80 o 16 6 0 57.31 0.00 43.48 o 18 6 0 61.52 82.40 55.28 o 20 6 0 16.56 -123.61 123.61 o 22 6 0 20.53 -123.61 123.61 o 24 6 0 21.00 246.60 184.80 o 1 7 0 3.98 61.19 38.70 o 3 7 0 47.40 40.79 48.08 o 5 7 0 36.66 85.69 40.82 o 7 7 0 147.83 102.42 48.26 o 9 7 0 0.66 20.60 35.68 o 11 7 0 7.45 -41.00 41.00 o 13 7 0 56.31 -20.60 123.61 o 15 7 0 334.42 309.63 124.22 o 17 7 0 51.50 123.61 61.80 o 19 7 0 15.73 61.80 123.61 o 21 7 0 50.58 0.00 123.61 o 23 7 0 34.03 61.80 123.61 o 0 8 0 235.28 275.44 92.40 o 2 8 0 29.02 36.71 40.79 o 4 8 0 320.03 352.45 46.26 o 6 8 0 361.26 310.70 58.67 o 8 8 0 0.84 61.50 43.48 o 10 8 0 288.41 263.38 55.22 o 12 8 0 4.07 0.00 61.80 o 14 8 0 0.01 0.00 87.40 o 16 8 0 3.12 -41.27 123.91 o 18 8 0 57.02 62.11 87.62 o 20 8 0 24.50 -87.62 87.62 o 1 9 0 6.16 -20.40 54.73 o 3 9 0 41.21 122.38 70.66 o 5 9 0 1.07 24.48 40.79 o 7 9 0 6.37 15.32 54.23 o 9 9 0 2.41 16.74 68.60 o 11 9 0 8.07 61.80 58.61 o 13 9 0 51.80 102.60 55.28 o 15 9 0 4.63 0.00 123.91 o 0 10 0 19.54 122.38 122.38 o 2 10 0 3.70 0.00 86.54 o 4 10 0 10.21 24.60 102.07 o 6 10 0 10.51 -12.46 102.18 o 8 10 0 26.40 171.75 214.47 o 10 10 0 26.88 -130.67 130.67 o -29 1 1 47.11 0.00 86.75 o -27 1 1 15.02 -30.52 153.28 o -25 1 1 44.61 61.50 61.50 o -23 1 1 76.63 102.46 54.79 o -21 1 1 8.50 30.60 43.27 o -19 1 1 244.93 222.99 32.96 o -17 1 1 516.49 516.81 42.85 o -15 1 1 1562.99 1744.62 66.26 o -13 1 1 4.03 40.79 35.33 o -11 1 1 3472.41 3602.36 108.03 o -9 1 1 425.77 433.77 30.60 o -7 1 1 195761.78 185320.48 4454.27 o -5 1 1 1901.47 1659.39 34.48 o -3 1 1 648.72 618.50 60.59 o 1 1 1 2898.91 2564.70 161.20 o 3 1 1 16575.17 15247.12 389.14 o 5 1 1 304.21 330.22 35.56 o 7 1 1 20.52 0.00 61.80 o 9 1 1 2619.70 2594.42 80.59 o 11 1 1 9.12 61.19 61.19 o 13 1 1 152.02 189.08 30.67 o 15 1 1 9.76 15.49 30.67 o 17 1 1 106.89 47.27 66.81 o 19 1 1 4.50 30.60 43.27 o 21 1 1 111.75 101.98 61.19 o 23 1 1 51.63 0.00 61.19 o 25 1 1 30.05 20.40 54.73 o 27 1 1 22.14 137.68 91.79 o -30 2 1 13.50 61.19 122.99 o -28 2 1 4.82 -55.22 55.22 o -26 2 1 170.95 122.99 43.48 o -24 2 1 0.57 -43.48 43.48 o -22 2 1 103.64 193.30 61.19 o -20 2 1 537.63 521.31 61.19 o -18 2 1 8.93 0.15 35.46 o -16 2 1 5894.98 5915.97 290.81 o -14 2 1 4933.42 5263.15 149.10 o -12 2 1 26082.86 27794.41 789.83 o -8 2 1 8564.66 8411.28 224.28 o -6 2 1 451.40 435.17 35.33 o -4 2 1 8154.50 8032.30 285.42 o -2 2 1 13906.35 12282.93 230.46 o 0 2 1 5576.20 5362.71 121.38 o 2 2 1 4492.08 3860.56 105.70 o 4 2 1 1741.92 1873.86 76.92 o 6 2 1 9585.89 9020.67 271.37 o 8 2 1 395.23 402.43 30.75 o 10 2 1 321.44 360.82 30.75 o 12 2 1 86.44 61.19 35.33 o 14 2 1 1.90 0.00 61.50 o 16 2 1 8.81 15.49 31.06 o 18 2 1 0.12 61.19 61.19 o 20 2 1 39.85 30.60 43.27 o 22 2 1 25.94 61.19 54.73 o 24 2 1 0.72 61.19 54.73 o 26 2 1 25.20 61.19 86.54 o -29 3 1 7.34 0.00 122.99 o -27 3 1 6.82 40.86 54.79 o -25 3 1 38.03 0.00 92.40 o -23 3 1 8.46 30.75 43.48 o -21 3 1 5.99 0.00 61.80 o -19 3 1 172.39 143.53 35.56 o -17 3 1 396.22 376.34 56.05 o -15 3 1 958.21 958.55 55.11 o -13 3 1 7551.58 7978.11 231.96 o -11 3 1 15633.23 16675.37 709.20 o -9 3 1 2329.85 2376.56 66.57 o -7 3 1 791.79 836.19 29.82 o -5 3 1 455.40 325.49 27.37 o -3 3 1 932.06 787.29 21.82 o -1 3 1 2371.40 2339.93 55.05 o 1 3 1 1136.30 1011.70 28.20 o 5 3 1 6872.48 7569.11 193.41 o 7 3 1 30.04 61.80 61.80 o 9 3 1 0.04 30.75 43.48 o 11 3 1 1025.52 963.71 76.59 o 13 3 1 233.80 233.83 30.75 o 15 3 1 458.89 477.92 30.75 o 17 3 1 20.03 20.46 35.45 o 19 3 1 733.35 839.80 92.70 o 21 3 1 52.29 -40.86 54.79 o 23 3 1 327.56 337.77 86.97 o 25 3 1 13.20 -20.40 54.73 o 27 3 1 37.81 122.38 184.18 o -28 4 1 2.59 61.80 122.99 o -26 4 1 11.08 -61.80 122.99 o -24 4 1 186.98 144.07 55.22 o -22 4 1 45.24 0.00 43.70 o -20 4 1 83.93 30.90 43.70 o -18 4 1 27.44 41.15 38.76 o -16 4 1 148.09 138.25 30.75 o -14 4 1 73.80 92.32 30.82 o -12 4 1 647.00 604.24 32.91 o -10 4 1 64.40 76.68 30.97 o -8 4 1 15.88 0.00 35.33 o -6 4 1 4980.28 5508.50 165.31 o -4 4 1 1454.49 1489.17 42.43 o -2 4 1 315.03 341.37 25.19 o 0 4 1 5085.42 5508.55 123.82 o 2 4 1 1015.39 1041.70 37.07 o 4 4 1 1532.16 1740.39 71.13 o 6 4 1 2539.97 2603.26 104.46 o 8 4 1 498.29 532.06 27.42 o 10 4 1 0.13 20.46 38.59 o 12 4 1 724.53 688.23 33.00 o 14 4 1 6.51 -15.37 30.75 o 16 4 1 101.80 116.33 29.83 o 18 4 1 0.23 30.90 43.70 o 20 4 1 53.94 102.73 61.19 o 22 4 1 145.49 92.55 43.48 o 24 4 1 78.43 184.18 122.99 o 26 4 1 10.61 -61.19 122.99 o -27 5 1 21.41 -61.80 122.99 o -25 5 1 1.67 61.80 123.61 o -23 5 1 29.76 123.61 123.61 o -21 5 1 52.27 40.93 154.20 o -19 5 1 99.49 81.93 35.56 o -17 5 1 156.03 164.06 35.56 o -15 5 1 5.22 12.24 60.86 o -13 5 1 140.53 107.35 30.67 o -11 5 1 94.57 107.42 30.67 o -9 5 1 412.74 407.30 27.37 o -7 5 1 162.14 159.65 27.37 o -5 5 1 2094.35 2262.49 96.04 o -3 5 1 6915.87 7369.48 230.78 o -1 5 1 1957.58 2115.88 66.82 o 1 5 1 444.64 481.40 23.16 o 3 5 1 226.65 198.27 28.95 o 5 5 1 5.55 15.34 30.67 o 7 5 1 172.66 184.39 35.45 o 9 5 1 109.94 92.17 30.67 o 11 5 1 290.87 300.88 29.75 o 13 5 1 303.66 296.66 38.54 o 15 5 1 47.39 82.34 35.56 o 17 5 1 114.34 61.56 43.64 o 19 5 1 6.53 -30.90 43.70 o 21 5 1 0.47 -61.80 122.99 o 23 5 1 0.37 0.00 122.99 o 25 5 1 0.66 0.00 184.80 o -26 6 1 0.66 123.61 123.61 o -24 6 1 2.59 -123.61 123.61 o -22 6 1 116.92 123.61 123.61 o -20 6 1 35.65 123.61 61.80 o -18 6 1 440.29 384.32 55.28 o -16 6 1 18.53 123.40 55.22 o -14 6 1 546.91 481.04 61.42 o -12 6 1 23.49 20.53 35.56 o -10 6 1 49.92 30.60 43.27 o -8 6 1 477.22 471.13 35.59 o -6 6 1 277.12 279.85 30.75 o -4 6 1 52.68 49.17 27.42 o -2 6 1 77.82 92.17 35.51 o 0 6 1 57.86 49.08 27.37 o 2 6 1 80.52 83.55 31.97 o 4 6 1 503.49 517.00 42.64 o 6 6 1 1027.13 913.00 71.01 o 8 6 1 254.19 209.21 35.45 o 10 6 1 668.87 719.78 90.87 o 12 6 1 109.15 0.00 43.48 o 14 6 1 122.77 61.60 55.22 o 16 6 1 31.38 -30.90 43.70 o 18 6 1 2.36 0.00 61.80 o 20 6 1 3.64 -122.99 122.99 o 24 6 1 12.67 0.00 122.99 o -23 7 1 1.19 61.80 123.61 o -21 7 1 7.82 -61.80 123.61 o -19 7 1 49.59 164.81 55.28 o -17 7 1 54.44 92.70 92.70 o -15 7 1 2.37 -30.90 43.70 o -13 7 1 746.75 660.44 92.40 o -11 7 1 477.04 424.39 45.06 o -9 7 1 479.40 464.08 71.01 o -7 7 1 112.52 98.15 41.00 o -5 7 1 9.71 -30.75 43.48 o -3 7 1 335.67 266.88 41.14 o -1 7 1 95.45 199.05 38.70 o 1 7 1 262.43 279.96 72.07 o 3 7 1 236.72 241.71 29.69 o 5 7 1 101.41 41.13 55.22 o 7 7 1 226.63 229.14 35.56 o 9 7 1 22.89 0.00 61.80 o 11 7 1 289.95 303.31 93.01 o 13 7 1 50.69 61.80 55.33 o 15 7 1 1.36 -61.80 123.61 o 17 7 1 8.27 0.00 61.80 o 19 7 1 23.02 123.61 123.61 o 21 7 1 3.07 0.00 122.99 o -20 8 1 26.41 123.91 87.62 o -18 8 1 69.57 61.80 93.01 o -16 8 1 14.35 -30.90 92.70 o -14 8 1 2.31 30.90 43.70 o -12 8 1 0.00 0.00 92.40 o -10 8 1 14.92 -20.53 54.79 o -8 8 1 0.10 30.60 43.27 o -6 8 1 136.32 91.98 50.00 o -4 8 1 1.09 0.00 61.19 o -2 8 1 1.60 78.51 33.96 o 0 8 1 12.17 76.49 49.96 o 2 8 1 265.69 278.44 38.70 o 4 8 1 117.66 146.18 33.46 o 6 8 1 163.02 122.63 43.50 o 8 8 1 228.24 229.65 55.22 o 10 8 1 0.00 82.40 55.28 o 12 8 1 164.54 246.93 55.28 o 14 8 1 0.15 -0.30 123.91 o 16 8 1 85.31 74.36 103.05 o 18 8 1 15.62 31.05 93.01 o -17 9 1 29.50 111.24 102.60 o -15 9 1 17.37 -61.80 92.70 o -13 9 1 2.19 41.20 55.28 o -11 9 1 15.56 82.13 61.50 o -9 9 1 2.79 46.06 50.09 o -7 9 1 68.29 61.34 57.87 o -5 9 1 0.03 15.32 50.00 o -3 9 1 5.24 -49.92 49.92 o -1 9 1 355.47 428.64 86.75 o 1 9 1 23.44 60.95 40.79 o 3 9 1 233.02 320.09 92.31 o 5 9 1 14.60 61.19 40.79 o 7 9 1 6.15 24.60 41.00 o 9 9 1 1.39 -30.82 65.28 o 11 9 1 43.33 61.80 55.28 o 13 9 1 115.01 148.52 102.95 o 15 9 1 1.19 -77.48 155.73 o -10 10 1 7.04 61.80 123.61 o -8 10 1 31.69 122.99 130.45 o -6 10 1 62.69 36.88 122.38 o -4 10 1 14.22 0.00 122.99 o -2 10 1 12.41 -122.99 122.99 o 0 10 1 4.25 0.00 101.83 o 2 10 1 0.02 0.00 78.11 o 4 10 1 20.10 0.00 101.72 o 6 10 1 7.32 24.55 102.18 o 8 10 1 13.75 24.45 184.49 o -30 0 2 94.90 122.99 122.99 o -28 0 2 152.11 122.99 122.99 o -26 0 2 388.58 245.38 122.99 o -24 0 2 631.92 798.54 122.99 o -22 0 2 728.36 741.82 86.97 o -20 0 2 4.67 -30.60 43.27 o -18 0 2 371.69 279.73 43.27 o -16 0 2 905.97 859.61 54.79 o -14 0 2 1959.04 1849.88 123.91 o -12 0 2 4956.07 4901.16 192.30 o -10 0 2 260.62 245.38 61.19 o -8 0 2 10218.38 9933.69 364.97 o -6 0 2 24777.72 23540.44 831.69 o -4 0 2 9688.81 9258.88 363.68 o 0 0 2 16184.50 13205.56 551.94 o 2 0 2 17295.52 15616.89 504.10 o 4 0 2 636.49 613.74 43.48 o 6 0 2 484.66 401.87 43.48 o 8 0 2 207.77 219.60 43.48 o 10 0 2 2950.12 2983.46 130.45 o 12 0 2 684.73 620.56 60.27 o 14 0 2 700.86 768.49 86.75 o 16 0 2 47.44 -30.90 153.28 o 18 0 2 32.00 0.00 61.19 o 20 0 2 34.25 61.19 61.19 o 22 0 2 0.10 -122.38 122.38 o 24 0 2 7.24 122.38 122.38 o 26 0 2 170.51 183.57 122.38 o -31 1 2 12.80 -61.19 61.19 o -29 1 2 9.53 -54.79 54.79 o -27 1 2 59.72 102.05 61.50 o -25 1 2 0.90 -30.60 43.27 o -23 1 2 431.19 440.59 122.69 o -21 1 2 11.53 -15.30 30.60 o -19 1 2 1536.62 1611.67 80.44 o -17 1 2 0.85 -35.33 35.33 o -15 1 2 770.54 800.26 30.67 o -13 1 2 691.73 697.10 32.89 o -11 1 2 2980.94 2898.12 68.54 o -9 1 2 0.07 0.00 61.19 o -7 1 2 94969.38 88479.57 2003.69 o -5 1 2 1913.44 1902.79 55.06 o -3 1 2 955.21 870.40 23.23 o -1 1 2 40516.92 35766.11 829.58 o 1 1 2 962.87 948.63 27.58 o 3 1 2 1674.42 1548.92 43.62 o 5 1 2 346.11 307.17 35.45 o 7 1 2 4175.15 4157.54 140.40 o 9 1 2 0.02 61.19 61.19 o 11 1 2 364.76 300.89 30.67 o 13 1 2 142.57 143.50 35.45 o 15 1 2 34.79 0.00 30.67 o 17 1 2 14.69 0.00 43.27 o 19 1 2 332.68 419.35 92.09 o 21 1 2 56.46 61.19 43.27 o 23 1 2 65.10 91.79 91.79 o 25 1 2 0.85 0.00 54.73 o -30 2 2 0.46 -61.56 102.28 o -28 2 2 17.15 0.00 55.22 o -26 2 2 5.03 92.55 43.48 o -24 2 2 11.09 0.00 92.40 o -22 2 2 53.58 0.00 92.40 o -20 2 2 48.65 75.95 57.43 o -18 2 2 435.55 503.00 34.06 o -16 2 2 1478.50 1594.24 66.29 o -14 2 2 15004.30 15651.78 421.14 o -12 2 2 254.13 245.53 30.60 o -10 2 2 7644.76 7354.37 231.52 o -8 2 2 1072.92 1110.41 35.59 o -6 2 2 433.98 468.08 27.47 o -4 2 2 17470.10 16954.83 324.96 o -2 2 2 2283.09 2013.71 42.40 o 0 2 2 4476.70 4333.41 116.24 o 2 2 2 1857.52 1688.11 61.42 o 4 2 2 1301.15 1181.06 27.64 o 6 2 2 1669.11 1609.09 55.11 o 8 2 2 366.84 346.68 30.75 o 10 2 2 1840.40 1883.14 66.35 o 12 2 2 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