#------------------------------------------------------------------------------ #$Date: 2011-09-28 14:24:46 +0000 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://cod.ibt.lt/cod/hkl/2/01/32/2013201.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_2013201_Fobs loop_ _publ_author_name 'Glidewell, Christopher' 'Low, John N.' 'Melguizo, Manuel' 'Quesada, Antonio' _publ_section_title ; Hydrogen bonding in nitroaniline analogues: a hydrogen-bonded chain of rings in 2-amino-4-butylamino-6-methoxy-5-nitropyrimidine ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o19 _journal_page_last o21 _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 109.810 _cell_angle_gamma 90.000 _cell_length_a 20.5825 _cell_length_b 8.8102 _cell_length_c 13.0289 _exptl_crystal_F_000 1024.00 _reflns_d_resolution_high 0.7728 _[local]_cod_data_source_file sk1600Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 02src319 AQaminonitrobutil - C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 658.08 _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 11427.08 10885.48 217.01 o 6 0 0 27032.56 24325.32 426.68 o 8 0 0 196.74 166.71 59.23 o 10 0 0 241.71 237.71 41.88 o 12 0 0 1.24 41.88 41.88 o 14 0 0 291.94 276.70 41.88 o 16 0 0 176.71 218.74 41.88 o 18 0 0 6.52 -24.64 54.52 o 20 0 0 40.48 167.54 139.54 o 22 0 0 66.72 83.77 178.29 o 24 0 0 101.41 167.95 237.52 o 5 1 0 535.05 564.73 29.47 o 7 1 0 59.68 55.66 48.20 o 9 1 0 1.29 -41.88 41.88 o 11 1 0 11.85 35.68 36.18 o 13 1 0 22.58 11.93 31.57 o 15 1 0 119.18 61.43 31.11 o 17 1 0 138.31 142.35 44.74 o 19 1 0 12.23 60.45 72.53 o 21 1 0 1.41 84.08 96.82 o 23 1 0 3.85 41.88 83.97 o 0 2 0 16335.87 13944.08 710.11 o 2 2 0 10204.58 9437.04 254.32 o 4 2 0 23001.56 21731.75 321.82 o 6 2 0 5829.58 5455.61 78.00 o 8 2 0 107.66 47.60 31.48 o 10 2 0 0.56 -10.42 29.47 o 12 2 0 166.05 153.67 29.54 o 14 2 0 374.83 358.49 34.62 o 16 2 0 1760.92 1679.89 115.36 o 18 2 0 9.14 80.00 82.45 o 20 2 0 45.17 67.20 112.26 o 22 2 0 3.59 -20.99 108.82 o 24 2 0 19.89 -7.84 176.44 o 1 3 0 2215.11 2001.83 38.44 o 3 3 0 4086.32 3632.33 149.62 o 5 3 0 159.38 133.59 35.60 o 7 3 0 441.73 365.07 26.16 o 9 3 0 9.92 -27.60 27.60 o 11 3 0 263.04 284.55 29.79 o 13 3 0 88.40 83.30 27.76 o 15 3 0 202.84 200.05 34.53 o 17 3 0 2011.10 2281.54 111.64 o 19 3 0 89.44 -7.25 54.44 o 21 3 0 13.60 -5.88 79.29 o 23 3 0 1.48 -63.10 125.65 o 0 4 0 35992.41 39038.14 1250.06 o 2 4 0 2378.26 2538.75 59.62 o 4 4 0 4628.49 4793.52 77.23 o 6 4 0 1989.66 2130.91 40.75 o 8 4 0 29.77 27.58 27.57 o 10 4 0 735.54 613.93 29.10 o 12 4 0 439.99 432.65 38.96 o 14 4 0 35.51 25.99 35.08 o 16 4 0 111.88 102.42 39.89 o 18 4 0 10.78 -17.59 68.86 o 20 4 0 134.15 115.34 145.39 o 22 4 0 1.17 -141.88 141.88 o 1 5 0 75.09 55.11 47.72 o 3 5 0 103.63 164.27 41.05 o 5 5 0 75.38 82.78 33.85 o 7 5 0 304.98 293.78 24.93 o 9 5 0 78.85 57.93 26.17 o 11 5 0 170.26 171.83 27.33 o 13 5 0 425.36 450.36 31.43 o 15 5 0 309.86 284.30 42.02 o 17 5 0 570.98 623.56 65.68 o 19 5 0 49.10 93.73 75.38 o 21 5 0 14.30 183.74 116.67 o 0 6 0 2979.82 3020.72 175.64 o 2 6 0 49.95 27.37 51.61 o 4 6 0 185.66 230.67 36.78 o 6 6 0 941.52 915.93 48.23 o 8 6 0 7.93 8.31 26.27 o 10 6 0 356.01 401.82 28.61 o 12 6 0 86.22 150.39 30.32 o 14 6 0 735.12 842.02 59.30 o 16 6 0 2286.26 2774.34 123.73 o 18 6 0 180.73 222.40 99.90 o 20 6 0 34.60 49.84 132.12 o 1 7 0 16.95 0.00 52.14 o 3 7 0 175.19 147.39 54.58 o 5 7 0 35.17 67.67 36.09 o 7 7 0 30.60 82.92 33.85 o 9 7 0 741.35 689.34 53.60 o 11 7 0 518.84 519.96 43.19 o 13 7 0 1207.74 1305.12 83.75 o 15 7 0 1139.99 1228.44 126.93 o 17 7 0 1410.21 1527.56 141.34 o 19 7 0 496.00 478.59 124.92 o 0 8 0 760.09 797.40 241.77 o 2 8 0 58.38 41.10 82.20 o 4 8 0 2.12 0.00 57.47 o 6 8 0 821.56 776.05 64.32 o 8 8 0 7.23 15.09 36.24 o 10 8 0 594.55 581.70 83.33 o 12 8 0 0.45 36.17 41.10 o 14 8 0 2.67 62.46 67.83 o 16 8 0 486.77 512.84 121.62 o 1 9 0 1710.86 1741.55 174.76 o 3 9 0 793.19 830.74 196.98 o 5 9 0 50.93 27.55 162.97 o 7 9 0 39.73 23.81 46.34 o 9 9 0 8.97 -41.37 82.52 o 11 9 0 6.07 55.38 74.26 o 13 9 0 145.27 278.63 292.77 o 15 9 0 4.85 251.30 293.60 o 0 10 0 79.44 -245.50 245.50 o 2 10 0 243.27 163.66 173.58 o 4 10 0 32.26 0.00 173.57 o 6 10 0 312.90 246.12 136.85 o 8 10 0 3.00 -49.26 164.63 o 10 10 0 2.25 82.94 248.82 o 1 11 0 238.54 163.39 326.78 o 3 11 0 12.52 -40.78 173.00 o 5 11 0 32.92 -203.59 230.45 o -25 1 1 2.68 -56.17 194.09 o -23 1 1 92.41 -42.09 83.97 o -21 1 1 0.01 -7.00 91.80 o -19 1 1 184.89 117.33 53.27 o -17 1 1 24.29 0.00 43.46 o -15 1 1 61.89 119.21 37.83 o -13 1 1 508.78 478.86 29.54 o -11 1 1 2627.67 2520.05 66.47 o -9 1 1 138.29 143.40 31.62 o -7 1 1 464.12 456.51 29.62 o -5 1 1 28635.44 26333.46 367.36 o 1 1 1 1277.97 1266.23 49.50 o 3 1 1 1089.83 1044.35 30.96 o 5 1 1 9772.26 9408.15 156.16 o 7 1 1 659.69 606.37 29.62 o 9 1 1 12.01 10.44 29.54 o 11 1 1 55.54 62.57 29.54 o 13 1 1 376.67 363.20 31.11 o 15 1 1 6.20 50.26 31.11 o 17 1 1 142.92 135.95 59.16 o 19 1 1 20.07 12.80 84.92 o 21 1 1 44.35 230.36 125.65 o 23 1 1 110.25 101.81 142.31 o -24 2 1 170.07 147.11 125.86 o -22 2 1 9.72 -109.95 109.95 o -20 2 1 784.93 786.62 93.52 o -18 2 1 1964.66 1548.83 84.68 o -16 2 1 495.25 453.35 38.53 o -14 2 1 748.41 630.47 34.90 o -12 2 1 24.23 10.44 29.54 o -10 2 1 627.70 517.63 29.54 o -8 2 1 1329.56 1160.71 40.32 o -6 2 1 0.01 0.00 57.12 o -4 2 1 1210.55 1231.15 34.25 o -2 2 1 1876.29 1720.86 28.90 o 2 2 1 7531.96 6738.80 180.83 o 4 2 1 1518.75 1494.12 25.06 o 6 2 1 579.50 560.27 28.40 o 8 2 1 1443.80 1459.16 50.43 o 10 2 1 548.26 550.48 27.67 o 12 2 1 6701.90 6982.81 163.04 o 14 2 1 1636.25 1567.74 59.42 o 16 2 1 3.97 -35.00 39.43 o 18 2 1 490.94 463.99 72.32 o 20 2 1 74.01 -24.80 88.32 o 22 2 1 10.23 27.99 109.38 o 24 2 1 6.73 -252.13 335.90 o -23 3 1 28.96 100.59 133.12 o -21 3 1 94.36 123.55 87.16 o -19 3 1 2.47 10.49 53.16 o -17 3 1 370.46 413.85 43.98 o -15 3 1 6.89 24.58 29.06 o -13 3 1 9.22 9.26 27.77 o -11 3 1 1515.04 1415.96 43.78 o -9 3 1 414.16 439.36 27.64 o -7 3 1 24.51 41.31 33.72 o -5 3 1 1358.34 1559.48 42.73 o -3 3 1 0.77 0.00 80.45 o -1 3 1 541.46 714.30 33.91 o 1 3 1 16.37 0.00 58.94 o 3 3 1 604.17 620.89 27.60 o 5 3 1 3435.09 3375.57 56.16 o 7 3 1 119.03 120.23 27.76 o 9 3 1 4.97 55.18 27.64 o 11 3 1 915.30 843.77 45.89 o 13 3 1 49.68 58.66 28.92 o 15 3 1 250.29 231.64 34.36 o 17 3 1 59.15 0.00 59.01 o 19 3 1 343.85 310.88 72.39 o 21 3 1 9.78 -88.26 117.35 o 23 3 1 30.44 208.95 141.86 o -22 4 1 37.26 21.21 118.44 o -20 4 1 50.70 86.64 82.13 o -18 4 1 349.17 239.65 56.09 o -16 4 1 181.20 163.86 29.41 o -14 4 1 853.49 699.04 41.43 o -12 4 1 141.79 107.91 26.25 o -10 4 1 109.15 107.61 26.19 o -8 4 1 688.82 682.83 27.87 o -6 4 1 46.67 81.86 28.97 o -4 4 1 314.60 331.83 36.19 o -2 4 1 87.37 103.10 41.16 o 0 4 1 94.31 138.51 47.88 o 2 4 1 1492.11 1531.53 60.34 o 4 4 1 108.10 164.76 33.56 o 6 4 1 102.43 91.60 27.48 o 8 4 1 1956.99 1953.05 52.51 o 10 4 1 510.25 518.39 40.06 o 12 4 1 987.49 862.92 44.31 o 14 4 1 180.28 184.30 33.99 o 16 4 1 245.52 235.54 60.96 o 18 4 1 77.87 133.37 65.60 o 20 4 1 1.24 11.88 79.15 o 22 4 1 49.16 198.29 132.52 o -21 5 1 247.66 347.19 86.89 o -19 5 1 263.73 250.32 92.16 o -17 5 1 142.78 177.28 52.64 o -15 5 1 41.53 38.79 33.35 o -13 5 1 67.37 61.13 27.32 o -11 5 1 0.20 -8.29 26.22 o -9 5 1 0.04 8.28 26.17 o -7 5 1 1533.80 1573.73 53.75 o -5 5 1 3422.08 3918.87 64.35 o -3 5 1 73.12 61.42 40.94 o -1 5 1 5238.17 6328.10 219.71 o 1 5 1 1605.68 1758.55 37.41 o 3 5 1 37.12 82.43 36.86 o 5 5 1 11.78 0.00 37.15 o 7 5 1 98.25 110.26 27.61 o 9 5 1 74.77 55.44 27.67 o 11 5 1 620.99 566.09 28.40 o 13 5 1 597.37 637.59 38.21 o 15 5 1 520.50 525.58 49.31 o 17 5 1 5.02 -20.83 65.50 o 19 5 1 130.42 117.72 86.48 o 21 5 1 1.35 -27.66 122.92 o -20 6 1 932.08 885.96 107.90 o -18 6 1 2797.38 3256.92 200.55 o -16 6 1 753.90 809.48 61.05 o -14 6 1 764.83 771.06 52.58 o -12 6 1 218.23 215.34 44.32 o -10 6 1 195.22 174.69 27.34 o -8 6 1 2.27 20.76 35.45 o -6 6 1 33.14 41.39 33.79 o -4 6 1 89.26 61.42 41.29 o -2 6 1 99.94 54.92 47.56 o 0 6 1 74.46 165.32 47.77 o 2 6 1 14.87 -20.68 41.36 o 4 6 1 164.66 172.32 29.32 o 6 6 1 733.50 763.88 31.18 o 8 6 1 1360.92 1478.66 47.62 o 10 6 1 710.20 725.09 32.02 o 12 6 1 7543.45 8493.10 173.21 o 14 6 1 1029.34 1047.09 60.05 o 16 6 1 39.89 -0.07 68.00 o 18 6 1 1159.98 1180.33 116.92 o 20 6 1 61.10 23.82 141.00 o -19 7 1 25.76 -0.07 125.02 o -17 7 1 1579.29 2110.70 132.73 o -15 7 1 32.33 55.59 68.17 o -13 7 1 62.28 66.84 32.17 o -11 7 1 12.90 13.90 28.63 o -9 7 1 29.11 41.47 33.86 o -7 7 1 21.34 0.00 36.35 o -5 7 1 14.01 -51.61 51.61 o -3 7 1 0.11 0.00 54.91 o -1 7 1 114.93 123.26 47.17 o 1 7 1 9.54 13.76 59.50 o 3 7 1 3.08 33.01 62.28 o 5 7 1 18.45 57.78 39.46 o 7 7 1 7.32 70.06 37.27 o 9 7 1 26.76 72.37 29.24 o 11 7 1 2918.28 3027.90 98.18 o 13 7 1 63.59 124.43 41.51 o 15 7 1 1181.40 1172.31 116.68 o 17 7 1 336.01 407.64 97.88 o 19 7 1 216.76 362.72 147.88 o -18 8 1 12.25 -17.07 161.39 o -16 8 1 7.68 -41.99 107.09 o -14 8 1 159.19 271.16 90.25 o -12 8 1 17.55 -2.80 42.16 o -10 8 1 20.95 17.54 33.71 o -8 8 1 62.12 -0.11 44.61 o -6 8 1 57.85 51.70 48.05 o -4 8 1 1114.84 1088.73 115.87 o -2 8 1 938.12 947.15 88.87 o 0 8 1 28.22 41.05 52.09 o 2 8 1 59.37 61.58 82.10 o 4 8 1 10.33 16.45 54.91 o 6 8 1 0.03 -40.05 40.05 o 8 8 1 340.35 422.34 104.77 o 10 8 1 13.52 19.94 29.18 o 12 8 1 3.93 20.80 44.34 o 14 8 1 517.89 519.47 84.42 o 16 8 1 1.39 47.48 89.58 o -15 9 1 5.44 139.71 150.00 o -13 9 1 58.48 111.55 149.33 o -11 9 1 299.93 139.15 74.26 o -9 9 1 134.56 110.59 74.18 o -7 9 1 194.15 83.28 46.34 o -5 9 1 180.82 16.52 136.85 o -3 9 1 2.12 27.46 73.88 o -1 9 1 138.60 164.22 116.12 o 1 9 1 255.26 164.01 116.41 o 3 9 1 272.85 480.79 201.13 o 5 9 1 401.09 287.53 119.02 o 7 9 1 46.12 -10.36 44.64 o 9 9 1 9.97 61.76 67.32 o 11 9 1 167.77 300.23 123.16 o 13 9 1 93.91 83.56 79.42 o -12 10 1 0.52 -10.38 82.12 o -10 10 1 1.94 165.88 249.65 o -6 10 1 43.30 11.71 162.56 o -4 10 1 83.37 -97.89 135.47 o -2 10 1 41.15 196.13 162.56 o 0 10 1 9.05 -98.10 136.02 o 2 10 1 529.77 715.95 208.18 o 4 10 1 1.93 -48.69 164.63 o 6 10 1 1.03 40.84 115.49 o 8 10 1 58.84 -122.52 173.83 o 10 10 1 0.16 20.68 124.82 o -5 11 1 177.00 0.00 329.27 o -3 11 1 1.77 246.33 328.44 o -1 11 1 218.69 34.90 244.25 o 1 11 1 14.53 -145.55 145.55 o 3 11 1 24.38 0.28 325.95 o 5 11 1 2.11 -194.66 194.66 o -24 0 2 0.07 83.77 335.90 o -22 0 2 77.73 209.84 126.07 o -20 0 2 93.77 62.60 107.00 o -18 0 2 0.01 0.00 52.95 o -16 0 2 0.15 41.68 48.24 o -14 0 2 448.68 441.77 41.88 o -12 0 2 8622.29 8738.56 245.71 o -10 0 2 3514.66 3809.04 117.65 o -8 0 2 20215.89 18638.38 439.16 o -6 0 2 433063.66 401074.41 7833.52 o -2 0 2 21261.94 19669.81 424.76 o 0 0 2 31728.50 28320.60 572.31 o 2 0 2 1170.47 1105.55 40.06 o 4 0 2 6667.22 6119.53 133.94 o 6 0 2 1.42 -83.77 83.77 o 8 0 2 949.13 884.81 41.88 o 10 0 2 518.38 478.89 48.12 o 12 0 2 33.30 41.88 41.88 o 14 0 2 103.65 131.13 70.61 o 16 0 2 128.86 187.68 83.46 o 18 0 2 137.87 52.38 110.87 o 20 0 2 514.13 630.23 118.47 o 22 0 2 1052.05 1031.79 177.70 o -25 1 2 27.73 114.78 157.80 o -23 1 2 142.94 184.88 139.68 o -21 1 2 153.87 340.88 84.93 o -19 1 2 10.16 43.42 45.70 o -17 1 2 18.50 25.55 34.82 o -15 1 2 0.18 -10.44 29.54 o -13 1 2 93.25 94.11 29.54 o -11 1 2 677.49 671.75 29.54 o -9 1 2 63.81 62.72 29.62 o -7 1 2 616.15 566.94 29.62 o -5 1 2 1141.69 1160.93 29.54 o 3 1 2 55.82 83.77 59.23 o 5 1 2 19.79 47.87 31.66 o 7 1 2 11.09 27.92 34.20 o 9 1 2 145.57 148.18 27.79 o 11 1 2 119.52 62.72 29.62 o 13 1 2 2.65 31.41 29.62 o 15 1 2 6.84 7.60 40.59 o 17 1 2 80.95 42.46 44.22 o 19 1 2 110.72 113.74 72.96 o 21 1 2 75.28 136.26 99.69 o 23 1 2 94.17 175.84 172.28 o -24 2 2 1.33 -43.06 117.51 o -22 2 2 374.99 156.43 292.43 o -20 2 2 30.46 68.12 75.76 o -18 2 2 13.26 6.95 37.48 o -16 2 2 36.70 73.32 29.54 o -14 2 2 8.41 10.34 29.54 o -12 2 2 1930.45 1837.19 59.16 o -10 2 2 6640.42 6652.05 123.86 o -8 2 2 3100.26 3349.35 66.25 o -6 2 2 7073.76 6757.01 116.00 o -4 2 2 7673.11 7391.02 118.24 o -2 2 2 28431.89 27147.07 379.69 o 0 2 2 8510.89 8265.78 116.75 o 2 2 2 167.11 165.88 82.94 o 4 2 2 54.61 164.96 36.84 o 6 2 2 307.87 353.73 27.82 o 8 2 2 2168.76 2242.15 58.99 o 10 2 2 6348.48 6581.60 123.08 o 12 2 2 11.06 0.00 27.73 o 14 2 2 459.13 484.14 36.36 o 16 2 2 2.51 22.71 43.17 o 18 2 2 81.66 97.73 83.77 o 20 2 2 451.29 476.15 115.00 o 22 2 2 7.69 -65.83 141.73 o -23 3 2 914.67 1030.18 177.11 o -21 3 2 267.22 125.42 98.30 o -19 3 2 10.34 54.53 54.49 o -17 3 2 173.46 145.21 34.84 o -15 3 2 14.19 9.17 27.80 o -13 3 2 22.48 9.25 27.74 o -11 3 2 59.14 92.50 27.70 o -9 3 2 1398.99 1305.13 63.88 o -7 3 2 1214.54 1264.62 33.34 o -5 3 2 1646.89 1530.30 36.78 o -3 3 2 2809.97 2679.08 43.08 o -1 3 2 59.39 41.26 41.26 o 1 3 2 1652.00 1542.90 27.95 o 3 3 2 10.85 0.00 31.20 o 5 3 2 345.91 338.10 24.97 o 7 3 2 86.67 66.55 26.27 o 9 3 2 368.27 357.46 27.76 o 11 3 2 3861.87 4182.04 98.22 o 13 3 2 173.93 134.93 37.09 o 15 3 2 0.59 -25.62 34.69 o 17 3 2 0.05 -58.18 65.54 o 19 3 2 10.73 31.95 84.60 o 21 3 2 31.11 122.16 132.55 o -24 4 2 1.62 230.70 167.74 o -22 4 2 128.15 -83.77 96.56 o -20 4 2 15.67 -81.11 81.11 o -18 4 2 111.88 99.94 47.55 o -16 4 2 210.03 160.37 36.45 o -14 4 2 24.14 9.27 27.80 o -12 4 2 940.47 991.87 35.55 o -10 4 2 654.03 632.73 27.33 o -8 4 2 1089.08 1129.17 32.84 o -6 4 2 30138.66 33000.57 531.44 o -4 4 2 609.06 584.59 24.90 o -2 4 2 6982.65 7169.25 175.20 o 0 4 2 2279.10 2188.20 73.30 o 2 4 2 60.03 20.73 41.47 o 4 4 2 2497.97 2460.27 47.97 o 6 4 2 885.54 850.16 29.25 o 8 4 2 40.12 41.42 26.19 o 10 4 2 43.09 58.13 26.19 o 12 4 2 16.68 18.50 28.57 o 14 4 2 569.72 553.74 53.41 o 16 4 2 35.23 27.65 46.11 o 18 4 2 42.99 -4.49 72.15 o 20 4 2 70.07 105.58 116.24 o 22 4 2 82.91 56.28 122.42 o -23 5 2 392.90 376.46 144.90 o -21 5 2 290.44 296.57 109.25 o -19 5 2 98.66 73.41 48.45 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