#------------------------------------------------------------------------------ #$Date: 2013-03-10 17:00:37 +0200 (Sun, 10 Mar 2013) $ #$Revision: 75609 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/88/2018806.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_2018806_Fobs loop_ _publ_author_name 'Acosta, Lina M.' 'Yepes, Andr\'es F.' 'Palma, Alirio' 'Cobo, Justo' 'Glidewell, Christopher' _publ_section_title ; Six closely related 4,6-disubstituted 2-amino-5-formylpyrimidines: different ring conformations, polarized electronic structures, and hydrogen-bonded assembly in zero, one, two and three dimensions ; _journal_coeditor_code YF3022 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 162 _journal_page_last 171 _journal_volume 69 _journal_year 2013 _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 106.213 _cell_angle_gamma 90.000 _cell_length_a 24.8226 _cell_length_b 7.1379 _cell_length_c 20.6010 _exptl_crystal_F_000 1520.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file yf3022Vsup6.hkl _[local]_cod_data_source_block V #BEGIN Tags that were not found in dictionaries: _shelx_title ' LM32ren' _shelx_refln_list_code 4 _shelx_f_calc_maximum 393.31 _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 0 310.12 162.86 10.04 o 6 0 0 12108.35 12418.39 182.86 o 8 0 0 46367.22 44339.44 739.53 o 10 0 0 16357.12 16488.88 271.64 o 12 0 0 151.81 194.71 26.57 o 14 0 0 3555.02 3714.46 90.29 o 16 0 0 4887.91 5010.23 125.33 o 18 0 0 7071.35 7329.96 171.31 o 20 0 0 48.20 51.62 56.96 o 22 0 0 340.62 360.75 78.16 o 24 0 0 1315.46 1198.94 86.74 o 26 0 0 84.12 94.23 65.08 o 28 0 0 1.68 37.59 90.59 o 1 1 0 2253.76 1928.47 32.11 o 3 1 0 2918.76 2446.99 34.78 o 5 1 0 29625.78 27911.09 346.10 o 7 1 0 41.19 41.06 12.99 o 9 1 0 4254.79 4068.18 54.63 o 11 1 0 10795.93 10691.08 125.19 o 13 1 0 2541.36 2663.77 44.78 o 15 1 0 675.59 711.84 29.68 o 17 1 0 426.36 425.92 30.44 o 19 1 0 1914.41 1869.11 59.68 o 21 1 0 373.90 322.02 48.26 o 23 1 0 58.12 102.10 52.99 o 25 1 0 10.01 62.23 45.41 o 27 1 0 174.69 181.27 58.29 o 0 2 0 4136.98 4005.57 75.03 o 2 2 0 259.26 292.49 14.08 o 4 2 0 1275.62 1397.13 27.52 o 6 2 0 1306.74 1266.68 27.49 o 8 2 0 257.80 284.98 19.62 o 10 2 0 26.40 -2.25 16.73 o 12 2 0 1880.49 1965.18 37.85 o 14 2 0 353.27 324.92 26.35 o 16 2 0 1139.09 1069.40 40.58 o 18 2 0 3718.18 3672.00 91.56 o 20 2 0 3101.82 3051.78 82.75 o 22 2 0 1311.67 1435.71 66.70 o 24 2 0 2418.19 2497.12 92.88 o 26 2 0 53.67 48.40 61.26 o 28 2 0 111.21 90.38 60.94 o 1 3 0 34.32 4.96 10.78 o 3 3 0 2942.07 3204.02 48.59 o 5 3 0 3465.02 3730.18 56.37 o 7 3 0 23.86 86.13 17.46 o 9 3 0 546.75 682.36 24.16 o 11 3 0 92.77 84.99 25.23 o 13 3 0 280.02 274.63 32.28 o 15 3 0 2493.66 2329.32 58.06 o 17 3 0 3349.92 3317.70 78.41 o 19 3 0 173.39 218.56 44.01 o 21 3 0 350.35 368.23 45.38 o 23 3 0 485.21 411.54 64.03 o 25 3 0 103.32 129.34 55.55 o 27 3 0 201.13 319.82 64.00 o 0 4 0 6941.62 7393.40 131.95 o 2 4 0 1540.40 1611.57 32.13 o 4 4 0 1684.29 1782.42 35.51 o 6 4 0 3695.48 3887.65 63.77 o 8 4 0 3985.82 3982.82 66.81 o 10 4 0 739.16 819.71 37.32 o 12 4 0 4538.46 5004.65 100.94 o 14 4 0 685.06 754.70 39.78 o 16 4 0 131.81 71.48 30.13 o 18 4 0 117.92 99.57 41.37 o 20 4 0 1422.83 1441.84 81.55 o 22 4 0 565.37 616.93 54.01 o 24 4 0 1091.66 1061.90 71.98 o 1 5 0 2089.27 1990.74 40.41 o 3 5 0 14.13 42.69 18.83 o 5 5 0 3.13 4.57 16.94 o 7 5 0 322.89 310.76 23.29 o 9 5 0 530.68 503.55 40.20 o 11 5 0 116.95 78.87 33.10 o 13 5 0 145.50 104.28 38.87 o 15 5 0 844.27 880.55 46.57 o 17 5 0 0.38 6.26 40.12 o 19 5 0 389.62 366.68 79.49 o 21 5 0 436.78 562.35 92.70 o 23 5 0 169.59 -10.62 79.80 o 0 6 0 2172.52 2136.87 78.45 o 2 6 0 699.88 723.44 38.02 o 4 6 0 1198.33 1069.75 34.95 o 6 6 0 3743.11 3811.65 86.59 o 8 6 0 56.75 43.71 42.98 o 10 6 0 3037.60 2941.63 96.02 o 12 6 0 479.20 517.85 62.39 o 14 6 0 33.62 18.42 67.33 o 16 6 0 1847.54 1785.72 83.11 o 18 6 0 269.31 273.60 72.75 o 20 6 0 165.43 141.53 60.47 o 1 7 0 299.93 209.50 70.36 o 3 7 0 2158.20 2295.60 111.31 o 5 7 0 2943.02 2891.41 151.21 o 7 7 0 260.17 381.80 63.20 o 9 7 0 118.80 151.21 52.12 o 11 7 0 1055.94 886.76 65.99 o 13 7 0 4.68 -50.81 50.81 o 15 7 0 0.69 43.25 54.20 o 0 8 0 474.67 634.76 101.34 o 2 8 0 1170.95 1134.28 84.45 o 4 8 0 241.03 164.01 57.32 o 6 8 0 0.35 77.47 57.59 o 8 8 0 1218.78 1332.93 134.01 o 10 8 0 267.13 334.36 95.50 o -27 1 1 199.97 396.23 67.79 o -25 1 1 118.16 127.57 46.19 o -23 1 1 1404.54 1477.11 64.40 o -21 1 1 2577.88 2607.87 71.49 o -19 1 1 829.04 698.47 35.33 o -17 1 1 7436.41 7530.33 143.03 o -15 1 1 42.70 44.73 20.25 o -13 1 1 777.67 697.12 24.12 o -11 1 1 2391.59 2572.16 49.08 o -9 1 1 3562.35 3550.95 48.28 o -7 1 1 12680.21 11862.59 139.66 o -5 1 1 48197.70 43194.62 495.56 o -3 1 1 520.22 501.47 12.11 o -1 1 1 3517.06 3107.24 58.29 o 1 1 1 1582.15 1437.91 28.62 o 3 1 1 812.34 854.66 16.06 o 5 1 1 10831.76 10719.32 126.85 o 7 1 1 2189.10 2230.58 35.69 o 9 1 1 4.55 -13.56 13.56 o 11 1 1 0.74 -10.02 14.74 o 13 1 1 10158.25 10620.36 128.05 o 15 1 1 11963.59 12383.85 182.05 o 17 1 1 1334.37 1231.55 44.74 o 19 1 1 1.68 5.27 40.75 o 21 1 1 424.79 247.93 44.42 o 23 1 1 1039.33 978.46 56.93 o 25 1 1 272.03 321.70 50.38 o 27 1 1 494.64 420.50 62.62 o -28 2 1 658.38 695.19 80.89 o -26 2 1 316.84 400.59 67.10 o -24 2 1 0.23 -47.62 47.72 o -22 2 1 726.89 605.24 52.57 o -20 2 1 343.55 313.75 36.86 o -18 2 1 362.29 322.43 36.55 o -16 2 1 1968.99 1891.14 51.53 o -14 2 1 829.37 867.21 31.55 o -12 2 1 363.42 366.65 20.65 o -10 2 1 1526.14 1576.03 31.82 o -8 2 1 3761.52 4079.16 59.56 o -6 2 1 2770.74 2669.17 43.28 o -4 2 1 35773.21 33785.26 418.26 o -2 2 1 1055.50 1057.33 21.88 o 0 2 1 2399.00 2190.41 32.35 o 2 2 1 27365.03 25174.23 291.59 o 4 2 1 170.11 108.17 14.13 o 6 2 1 6599.77 6546.20 85.15 o 8 2 1 219.28 144.56 17.26 o 10 2 1 603.49 640.92 26.84 o 12 2 1 473.15 522.22 21.99 o 14 2 1 831.98 867.56 34.65 o 16 2 1 13.96 20.62 27.90 o 18 2 1 7.36 7.39 32.06 o 20 2 1 6283.93 6307.41 132.39 o 22 2 1 24.92 9.20 51.83 o 24 2 1 2.94 -48.90 48.90 o 26 2 1 146.47 122.73 91.72 o -27 3 1 245.78 198.11 62.31 o -25 3 1 18.77 -33.92 49.25 o -23 3 1 181.57 78.23 64.48 o -21 3 1 180.02 178.13 42.15 o -19 3 1 775.93 793.05 49.58 o -17 3 1 3928.73 3953.78 98.84 o -15 3 1 84.00 71.70 28.18 o -13 3 1 201.31 220.11 24.70 o -11 3 1 2597.18 2671.71 47.79 o -9 3 1 2931.96 3271.63 52.74 o -7 3 1 5106.70 4673.91 71.97 o -5 3 1 20984.12 22401.36 272.91 o -3 3 1 867.29 933.90 22.15 o -1 3 1 5311.72 5522.36 71.56 o 1 3 1 44.99 28.23 10.82 o 3 3 1 581.79 634.88 19.86 o 5 3 1 11606.65 12453.35 159.05 o 7 3 1 9637.69 9868.94 131.44 o 9 3 1 1321.23 1194.70 28.71 o 11 3 1 18.17 3.10 19.20 o 13 3 1 10.46 29.35 27.42 o 15 3 1 417.62 457.97 33.39 o 17 3 1 170.40 145.26 42.58 o 19 3 1 851.56 872.29 53.30 o 21 3 1 648.95 658.21 54.63 o 23 3 1 0.29 41.96 53.84 o 25 3 1 415.65 414.93 62.91 o -24 4 1 81.08 32.96 48.89 o -22 4 1 185.43 226.35 45.94 o -20 4 1 1431.37 1514.30 69.11 o -18 4 1 1589.91 1552.31 61.65 o -16 4 1 4285.38 4507.21 93.09 o -14 4 1 451.78 417.95 32.37 o -12 4 1 14.99 28.69 37.30 o -10 4 1 616.91 657.65 30.63 o -8 4 1 26.52 4.37 18.03 o -6 4 1 5.89 -4.07 18.28 o -4 4 1 754.23 597.46 20.92 o -2 4 1 107.53 117.88 15.67 o 0 4 1 12.42 22.02 13.07 o 2 4 1 1270.36 1192.57 27.11 o 4 4 1 3278.70 3536.38 57.71 o 6 4 1 4.20 -18.82 18.82 o 8 4 1 180.91 235.35 30.85 o 10 4 1 1415.18 1435.18 39.80 o 12 4 1 1050.18 1186.89 40.54 o 14 4 1 805.23 920.27 42.80 o 16 4 1 315.81 288.23 46.75 o 18 4 1 53.63 36.27 37.32 o 20 4 1 498.62 552.45 50.11 o 22 4 1 233.48 130.85 50.39 o 24 4 1 41.33 121.60 60.52 o -23 5 1 927.54 954.47 77.23 o -21 5 1 218.99 182.32 56.16 o -19 5 1 272.85 277.49 49.90 o -17 5 1 35.91 66.29 48.39 o -15 5 1 2793.32 2840.96 79.27 o -13 5 1 735.24 810.56 43.52 o -11 5 1 2004.72 1985.44 55.22 o -9 5 1 1256.91 1345.51 38.46 o -7 5 1 542.83 611.11 25.59 o -5 5 1 1613.13 1573.36 36.44 o -3 5 1 449.74 454.02 23.41 o -1 5 1 2322.14 2227.89 41.60 o 1 5 1 148.26 200.77 20.18 o 3 5 1 1648.87 1574.41 35.33 o 5 5 1 2580.90 2548.35 54.31 o 7 5 1 375.92 413.43 37.60 o 9 5 1 259.44 196.74 27.18 o 11 5 1 1241.59 1169.74 40.24 o 13 5 1 280.88 266.06 34.93 o 15 5 1 33.83 -10.70 36.45 o 17 5 1 1035.18 1001.08 66.39 o 19 5 1 1513.72 1593.07 90.48 o 21 5 1 3248.37 3319.97 122.14 o 23 5 1 1899.76 1840.15 108.41 o -20 6 1 1291.32 1257.98 128.09 o -18 6 1 15.64 -19.98 47.67 o -16 6 1 340.22 395.58 57.90 o -14 6 1 423.79 410.35 49.68 o -12 6 1 431.61 487.59 51.79 o -10 6 1 118.18 297.99 54.98 o -8 6 1 464.00 361.51 40.05 o -6 6 1 609.16 558.55 32.70 o -4 6 1 12.07 -11.49 28.54 o -2 6 1 65.19 102.46 22.30 o 0 6 1 340.36 366.48 29.37 o 2 6 1 2656.27 2750.00 54.12 o 4 6 1 1835.18 1769.54 47.86 o 6 6 1 420.83 391.11 35.60 o 8 6 1 31.71 -14.44 46.30 o 10 6 1 673.93 648.27 57.05 o 12 6 1 888.67 824.48 60.61 o 14 6 1 13.76 4.11 47.81 o 16 6 1 481.67 490.82 58.16 o 18 6 1 1040.15 1068.53 74.12 o 20 6 1 122.24 2.54 62.05 o -17 7 1 709.72 703.84 89.35 o -15 7 1 196.88 174.85 73.52 o -13 7 1 16.06 119.55 50.50 o -11 7 1 2380.75 2341.54 93.89 o -9 7 1 346.15 392.03 50.34 o -7 7 1 464.27 393.12 49.81 o -5 7 1 353.42 424.15 70.68 o -3 7 1 3717.82 3502.49 115.72 o -1 7 1 43.57 41.67 43.31 o 1 7 1 2411.52 2480.94 95.31 o 3 7 1 506.31 521.91 55.09 o 5 7 1 577.64 704.75 79.40 o 7 7 1 206.23 403.85 58.39 o 9 7 1 60.67 70.55 53.34 o 11 7 1 256.00 193.76 64.28 o 13 7 1 84.36 136.73 59.54 o 15 7 1 219.80 218.26 65.10 o -10 8 1 226.78 81.52 102.41 o -8 8 1 276.94 223.79 92.01 o -6 8 1 247.63 289.21 71.65 o -4 8 1 224.73 319.61 60.63 o -2 8 1 201.32 130.84 72.05 o 0 8 1 719.23 886.30 109.43 o 2 8 1 16.73 13.52 55.71 o 4 8 1 0.52 25.48 54.82 o 6 8 1 43.51 81.70 58.73 o 8 8 1 76.67 27.73 62.23 o 10 8 1 154.78 121.01 66.82 o -28 0 2 1294.87 1339.58 187.19 o -26 0 2 1301.42 1329.42 93.44 o -24 0 2 322.78 219.35 66.75 o -22 0 2 270.39 375.08 64.89 o -20 0 2 2756.05 2750.79 98.10 o -18 0 2 1932.31 1928.94 63.93 o -16 0 2 4405.57 4632.43 112.72 o -14 0 2 3256.66 3602.17 97.08 o -12 0 2 3265.86 3178.55 69.41 o -10 0 2 889.93 814.94 28.09 o -8 0 2 24923.46 24960.88 422.79 o -6 0 2 6670.74 6479.82 116.50 o -4 0 2 116.96 94.61 9.97 o 2 0 2 57768.82 47743.60 1534.49 o 4 0 2 31020.11 29595.85 473.71 o 6 0 2 82722.17 78850.77 1173.67 o 8 0 2 35266.91 32758.44 577.23 o 10 0 2 11934.74 12051.41 208.67 o 12 0 2 1396.13 1465.19 44.61 o 14 0 2 3977.45 3713.25 88.48 o 16 0 2 1904.13 1699.52 67.96 o 18 0 2 70.80 -54.35 54.35 o 20 0 2 1426.70 1481.50 89.14 o 22 0 2 3150.83 3045.96 130.66 o 24 0 2 267.89 214.97 65.88 o 26 0 2 1794.75 1854.46 113.44 o 28 0 2 2753.39 3011.71 148.01 o -29 1 2 0.34 -13.66 65.84 o -27 1 2 1426.63 1335.24 76.40 o -25 1 2 428.20 407.58 53.28 o -23 1 2 1411.40 1517.67 60.46 o -21 1 2 3085.58 2968.98 66.68 o -19 1 2 0.92 22.22 27.53 o -17 1 2 479.89 483.07 27.64 o -15 1 2 1136.32 1167.90 32.91 o -13 1 2 653.41 607.85 21.11 o -11 1 2 1881.77 1780.06 33.26 o -9 1 2 325.30 462.61 16.70 o -7 1 2 1894.89 1859.08 30.25 o -5 1 2 24312.84 22004.38 417.74 o -3 1 2 33742.62 33241.67 468.90 o -1 1 2 8083.22 7469.69 99.34 o 1 1 2 7735.47 7158.01 100.44 o 3 1 2 66266.37 57484.91 602.48 o 5 1 2 2357.24 2422.52 35.18 o 7 1 2 236.79 231.13 15.18 o 9 1 2 19227.22 19546.80 228.88 o 11 1 2 11412.33 11199.69 132.08 o 13 1 2 3496.90 3799.26 64.07 o 15 1 2 690.88 633.98 36.25 o 17 1 2 3710.83 3722.94 84.12 o 19 1 2 6.79 96.03 38.48 o 21 1 2 47.29 37.11 45.65 o 23 1 2 116.77 61.60 43.59 o 25 1 2 444.49 378.90 53.18 o 27 1 2 39.10 6.19 65.31 o -28 2 2 36.69 -66.87 67.91 o -26 2 2 208.39 104.53 49.67 o -24 2 2 1993.32 1980.86 76.64 o -22 2 2 7687.96 7558.28 163.48 o -20 2 2 29.41 21.62 38.60 o -18 2 2 194.10 231.97 33.22 o -16 2 2 4677.80 4634.35 83.88 o -14 2 2 218.26 196.13 21.81 o -12 2 2 796.18 832.29 29.82 o -10 2 2 522.49 557.42 19.47 o -8 2 2 187.39 151.81 13.16 o -6 2 2 7767.41 7743.13 102.00 o -4 2 2 498.40 536.07 22.18 o -2 2 2 941.12 873.92 19.06 o 0 2 2 32.77 38.76 10.17 o 2 2 2 122.39 138.02 19.93 o 4 2 2 2.52 16.43 12.33 o 6 2 2 255.99 231.95 14.46 o 8 2 2 115.22 89.32 15.15 o 10 2 2 4139.53 4380.12 65.13 o 12 2 2 284.47 296.77 24.32 o 14 2 2 879.26 1008.43 37.68 o 16 2 2 3101.77 3169.41 68.44 o 18 2 2 1295.91 1305.61 55.15 o 20 2 2 92.92 82.04 48.17 o 22 2 2 2749.45 2750.70 88.47 o 24 2 2 65.86 122.29 57.31 o 26 2 2 394.26 353.69 72.21 o -27 3 2 179.38 -0.83 64.38 o -25 3 2 3.13 -33.60 48.95 o -23 3 2 548.74 468.00 51.98 o -21 3 2 416.29 397.56 48.72 o -19 3 2 58.09 33.08 31.32 o -17 3 2 157.94 121.19 32.64 o -15 3 2 2344.52 2474.28 62.21 o -13 3 2 1057.65 1098.22 33.98 o -11 3 2 1505.36 1539.11 34.94 o -9 3 2 7807.12 8324.71 113.92 o -7 3 2 5481.67 5956.19 82.97 o -5 3 2 10387.02 11052.06 140.92 o -3 3 2 270.99 278.46 13.59 o -1 3 2 565.78 507.29 15.81 o 1 3 2 598.75 526.52 15.61 o 3 3 2 239.70 331.95 18.79 o 5 3 2 792.46 860.92 28.98 o 7 3 2 1.91 -12.67 12.67 o 9 3 2 28.84 16.98 15.89 o 11 3 2 7.92 50.07 23.37 o 13 3 2 1029.61 1031.55 41.56 o 15 3 2 4058.78 4134.28 88.25 o 17 3 2 5012.34 4852.25 101.08 o 19 3 2 2577.29 2791.80 85.05 o 21 3 2 79.10 12.44 48.72 o 23 3 2 0.01 13.75 66.95 o 25 3 2 334.39 231.66 56.93 o -26 4 2 170.40 65.47 59.76 o -24 4 2 95.87 89.93 52.90 o -22 4 2 72.89 87.58 51.31 o -20 4 2 730.72 732.17 50.90 o -18 4 2 729.69 775.70 48.59 o -16 4 2 3033.84 3111.48 69.63 o -14 4 2 950.77 997.11 34.24 o -12 4 2 3780.28 3692.92 75.67 o -10 4 2 493.17 474.96 22.47 o -8 4 2 10.41 -4.46 16.20 o -6 4 2 61.93 56.39 16.26 o -4 4 2 287.45 253.10 15.57 o -2 4 2 2691.49 3006.46 46.40 o 0 4 2 3050.90 2935.19 45.83 o 2 4 2 12541.93 13099.08 179.81 o 4 4 2 4464.84 4730.35 80.88 o 6 4 2 368.81 330.61 35.85 o 8 4 2 472.22 322.25 26.59 o 10 4 2 130.08 153.22 25.80 o 12 4 2 102.37 101.92 40.31 o 14 4 2 1758.56 1649.21 54.23 o 16 4 2 447.23 491.94 48.33 o 18 4 2 0.33 58.11 36.87 o 20 4 2 21.05 1.68 57.35 o 22 4 2 1435.89 1616.45 79.26 o 24 4 2 112.52 -3.79 67.15 o -23 5 2 6.93 4.22 56.23 o -21 5 2 598.96 577.09 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