#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:23:01 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180857 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/88/2018803.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_2018803_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 114.064 _cell_angle_gamma 90.000 _cell_length_a 20.0449 _cell_length_b 8.6868 _cell_length_c 17.9898 _exptl_crystal_F_000 1264.00 _reflns_d_resolution_high 0.8255 _cod_data_source_file yf3022IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' LM118' _shelx_refln_list_code 4 _shelx_f_calc_maximum 252.03 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, 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 84.99 52.43 10.49 o 6 0 0 620.59 678.43 18.17 o 8 0 0 15361.78 14996.26 165.99 o 10 0 0 7281.03 7766.89 91.37 o 12 0 0 7440.48 7518.62 95.70 o 14 0 0 661.17 778.21 38.50 o 16 0 0 2.55 69.51 42.19 o 18 0 0 8865.59 8685.52 169.34 o 20 0 0 3418.80 3598.32 158.49 o 22 0 0 760.24 819.51 74.55 o 1 1 0 207.11 235.06 9.39 o 3 1 0 8005.74 7145.66 56.88 o 5 1 0 264.50 350.22 10.73 o 7 1 0 5692.52 5600.84 65.33 o 9 1 0 6312.25 7157.48 62.30 o 11 1 0 814.39 764.97 17.45 o 13 1 0 2306.86 2192.70 29.64 o 15 1 0 130.20 197.29 20.73 o 17 1 0 763.73 848.18 42.96 o 19 1 0 160.97 172.37 41.89 o 21 1 0 1115.70 1116.88 50.30 o 0 2 0 2643.58 2629.10 30.67 o 2 2 0 2302.10 2383.49 29.94 o 4 2 0 1351.41 1445.87 17.28 o 6 2 0 2097.68 2000.41 20.25 o 8 2 0 132.89 101.39 11.21 o 10 2 0 189.07 202.84 12.30 o 12 2 0 0.01 5.68 16.26 o 14 2 0 123.98 119.76 18.89 o 16 2 0 15.18 -19.89 19.89 o 18 2 0 164.23 118.26 49.24 o 20 2 0 10.19 51.50 47.46 o 1 3 0 731.20 843.72 14.26 o 3 3 0 1539.49 1320.53 17.68 o 5 3 0 116.70 145.50 12.09 o 7 3 0 311.39 400.50 12.82 o 9 3 0 654.99 730.99 16.21 o 11 3 0 2222.10 2219.15 27.27 o 13 3 0 865.71 891.87 19.73 o 15 3 0 95.90 67.75 20.90 o 17 3 0 6.25 7.62 28.43 o 19 3 0 19.30 -51.57 77.48 o 21 3 0 493.15 561.62 63.29 o 0 4 0 28659.33 29235.29 333.91 o 2 4 0 1356.81 1515.17 18.33 o 4 4 0 832.97 776.91 15.32 o 6 4 0 101.78 105.63 12.47 o 8 4 0 51.29 47.17 14.00 o 10 4 0 1240.07 1174.06 24.15 o 12 4 0 501.57 458.80 19.41 o 14 4 0 438.03 436.14 20.61 o 16 4 0 1.91 4.71 35.03 o 18 4 0 245.55 161.71 52.65 o 20 4 0 14.32 -32.03 48.76 o 1 5 0 2411.71 2627.27 27.53 o 3 5 0 86.08 128.76 14.54 o 5 5 0 1519.76 1524.49 23.53 o 7 5 0 1707.04 1728.52 23.26 o 9 5 0 11.58 25.23 15.55 o 11 5 0 3183.82 3183.32 38.67 o 13 5 0 21.91 34.70 17.49 o 15 5 0 30.09 -20.27 29.44 o 17 5 0 739.74 809.58 81.47 o 19 5 0 36.90 -48.07 48.07 o 0 6 0 1248.60 1301.27 38.46 o 2 6 0 59.36 142.35 18.61 o 4 6 0 656.31 654.11 18.19 o 6 6 0 2510.90 2516.22 31.95 o 8 6 0 1128.23 1196.00 27.20 o 10 6 0 457.12 462.39 23.10 o 12 6 0 3228.60 3447.21 47.18 o 14 6 0 405.78 412.11 32.12 o 16 6 0 11.50 46.42 54.93 o 18 6 0 0.83 -29.22 44.24 o 1 7 0 437.07 453.25 25.02 o 3 7 0 1347.90 1412.38 24.65 o 5 7 0 634.40 715.71 22.28 o 7 7 0 1698.09 1706.22 49.34 o 9 7 0 1500.32 1529.44 38.61 o 11 7 0 101.61 43.35 28.20 o 13 7 0 926.70 877.14 49.55 o 15 7 0 0.02 -30.28 37.63 o 0 8 0 295.28 272.11 36.52 o 2 8 0 68.89 26.09 23.59 o 4 8 0 45.94 22.04 20.41 o 6 8 0 1.03 -16.66 37.59 o 8 8 0 795.20 869.19 36.94 o 10 8 0 212.81 205.37 51.66 o 12 8 0 133.00 276.07 51.24 o 14 8 0 121.82 84.46 49.06 o 1 9 0 1.08 5.33 31.69 o 3 9 0 128.45 173.38 39.05 o 5 9 0 65.73 81.69 39.22 o 7 9 0 363.87 361.00 47.79 o 9 9 0 67.03 -20.19 47.25 o 11 9 0 156.10 284.70 54.36 o 0 10 0 226.21 251.31 98.45 o 2 10 0 13.18 -23.53 50.17 o 4 10 0 472.95 473.81 62.63 o 6 10 0 352.59 390.43 69.19 o -21 1 1 975.84 957.77 85.29 o -19 1 1 4042.81 4059.29 124.94 o -17 1 1 188.65 259.69 30.04 o -15 1 1 183.06 120.12 26.14 o -13 1 1 1208.06 1190.88 24.26 o -11 1 1 1898.09 1887.41 25.84 o -9 1 1 2404.10 2754.16 29.14 o -7 1 1 4142.11 4158.40 38.79 o -5 1 1 9367.59 9709.06 80.61 o -3 1 1 7425.52 6911.19 56.21 o -1 1 1 1737.71 738.56 47.28 o 1 1 1 15348.92 13888.11 251.90 o 3 1 1 127.88 150.88 8.55 o 5 1 1 5437.57 5145.47 43.66 o 7 1 1 10726.56 11046.85 89.54 o 9 1 1 0.01 -2.70 13.54 o 11 1 1 1058.46 1163.48 20.56 o 13 1 1 2.35 -14.12 18.13 o 15 1 1 438.96 568.58 22.15 o 17 1 1 497.28 480.55 24.13 o 19 1 1 94.33 66.77 49.28 o 21 1 1 93.79 74.51 50.97 o -22 2 1 25.12 -11.90 58.92 o -20 2 1 0.52 -57.48 58.64 o -18 2 1 1068.86 1063.91 33.37 o -16 2 1 25.97 -7.53 23.53 o -14 2 1 351.20 374.02 23.05 o -12 2 1 582.02 600.74 17.87 o -10 2 1 61.70 10.45 13.94 o -8 2 1 6027.81 6255.84 53.10 o -6 2 1 750.05 704.04 13.19 o -4 2 1 4556.27 4286.93 36.86 o -2 2 1 1315.01 1445.91 18.58 o 0 2 1 36159.30 31697.87 347.32 o 2 2 1 62531.14 50369.19 555.35 o 4 2 1 83.08 173.98 11.08 o 6 2 1 7608.86 7372.01 62.56 o 8 2 1 2521.09 2608.36 26.77 o 10 2 1 219.74 298.41 16.34 o 12 2 1 3936.10 3857.29 41.42 o 14 2 1 24.57 31.48 21.13 o 16 2 1 1.48 22.56 19.90 o 18 2 1 65.60 76.79 56.19 o 20 2 1 256.85 203.68 48.89 o -21 3 1 482.42 436.21 68.66 o -19 3 1 1988.44 1991.60 71.71 o -17 3 1 0.47 -23.25 26.18 o -15 3 1 56.69 107.50 27.54 o -13 3 1 67.64 80.70 18.13 o -11 3 1 251.77 264.58 14.64 o -9 3 1 146.59 154.99 12.86 o -7 3 1 3577.56 3530.83 33.15 o -5 3 1 1086.13 1099.97 16.21 o -3 3 1 787.61 707.03 16.80 o -1 3 1 18295.85 17423.49 133.12 o 1 3 1 4616.12 4797.83 39.54 o 3 3 1 13.71 -8.88 8.88 o 5 3 1 73.06 74.13 11.64 o 7 3 1 747.36 771.13 15.18 o 9 3 1 7305.12 8205.26 67.80 o 11 3 1 43.29 57.74 14.47 o 13 3 1 8.19 26.48 17.40 o 15 3 1 632.43 480.71 27.72 o 17 3 1 24.43 64.81 29.05 o 19 3 1 26.21 65.91 46.71 o -20 4 1 238.23 310.27 83.86 o -18 4 1 174.30 212.07 75.13 o -16 4 1 237.22 178.46 25.90 o -14 4 1 36.11 -11.64 20.46 o -12 4 1 2236.21 2139.14 29.25 o -10 4 1 207.32 210.69 16.28 o -8 4 1 68.41 86.89 13.77 o -6 4 1 169.88 168.05 11.63 o -4 4 1 2.43 -12.67 12.70 o -2 4 1 3166.04 3750.36 53.76 o 0 4 1 11108.48 12480.09 94.91 o 2 4 1 2640.01 2762.43 27.17 o 4 4 1 100.11 149.47 10.70 o 6 4 1 1654.30 1671.76 20.28 o 8 4 1 1369.04 1494.26 20.67 o 10 4 1 58.76 78.91 16.60 o 12 4 1 1201.70 1126.48 23.12 o 14 4 1 32.03 -15.42 36.14 o 16 4 1 83.63 77.33 44.53 o 18 4 1 1108.97 1194.86 49.39 o 20 4 1 10.18 3.22 53.17 o -19 5 1 749.17 943.03 99.86 o -17 5 1 125.78 272.47 77.81 o -15 5 1 319.61 296.95 23.08 o -13 5 1 179.97 172.49 16.79 o -11 5 1 2048.39 2121.04 45.88 o -9 5 1 42.03 31.68 18.35 o -7 5 1 39.87 92.51 21.55 o -5 5 1 0.31 44.00 14.75 o -3 5 1 6692.93 7007.49 56.49 o -1 5 1 38.30 6.38 12.34 o 1 5 1 141.77 103.00 12.11 o 3 5 1 92.89 91.39 13.56 o 5 5 1 29.42 24.16 15.57 o 7 5 1 309.70 289.00 14.42 o 9 5 1 3560.32 3626.41 37.35 o 11 5 1 718.93 714.30 25.01 o 13 5 1 0.26 -16.63 16.63 o 15 5 1 652.52 705.43 37.52 o 17 5 1 1229.99 1219.26 53.09 o 19 5 1 519.14 412.42 60.93 o -18 6 1 39.98 147.46 86.78 o -16 6 1 2253.27 2255.23 79.17 o -14 6 1 1711.88 1633.84 43.54 o -12 6 1 4100.47 3972.87 102.16 o -10 6 1 312.66 312.01 25.52 o -8 6 1 320.92 332.66 25.78 o -6 6 1 885.54 831.20 21.33 o -4 6 1 34.31 78.88 15.84 o -2 6 1 943.59 846.88 23.05 o 0 6 1 3965.24 4036.81 45.30 o 2 6 1 3324.89 3400.71 36.83 o 4 6 1 1050.05 915.84 19.25 o 6 6 1 3409.35 3377.90 40.64 o 8 6 1 1854.54 1867.04 36.93 o 10 6 1 5006.08 4950.34 88.47 o 12 6 1 63.01 53.12 22.33 o 14 6 1 6.05 -34.56 34.56 o 16 6 1 55.74 31.09 47.85 o -15 7 1 8.76 -2.73 39.36 o -13 7 1 8.55 7.51 37.26 o -11 7 1 1464.68 1379.98 39.93 o -9 7 1 5118.50 4900.93 63.57 o -7 7 1 1868.66 1806.02 32.90 o -5 7 1 490.15 477.05 19.92 o -3 7 1 306.78 300.56 18.65 o -1 7 1 111.22 75.37 30.59 o 1 7 1 109.67 108.85 21.36 o 3 7 1 34.20 24.85 16.46 o 5 7 1 10.77 39.44 21.57 o 7 7 1 512.67 469.45 31.44 o 9 7 1 2148.94 2127.29 44.58 o 11 7 1 600.78 627.18 33.88 o 13 7 1 1233.75 1239.91 51.85 o 15 7 1 504.84 520.39 67.62 o -14 8 1 8.27 -0.72 79.75 o -12 8 1 2356.26 2405.26 74.07 o -10 8 1 681.67 744.83 56.10 o -8 8 1 115.46 86.99 33.21 o -6 8 1 18.36 28.75 40.82 o -4 8 1 79.83 30.82 28.43 o -2 8 1 573.42 505.45 33.61 o 0 8 1 3126.41 2698.93 45.25 o 2 8 1 53.95 34.72 21.18 o 4 8 1 1235.08 1175.20 33.77 o 6 8 1 1169.58 1112.91 35.83 o 8 8 1 388.92 401.12 45.69 o 10 8 1 624.27 735.00 58.91 o 12 8 1 193.08 103.93 69.81 o -11 9 1 500.83 491.53 50.62 o -9 9 1 0.47 -1.28 45.21 o -7 9 1 189.95 183.15 60.26 o -5 9 1 374.02 428.67 49.73 o -3 9 1 784.16 617.06 43.78 o -1 9 1 394.34 380.31 33.17 o 1 9 1 339.75 493.91 53.40 o 3 9 1 33.55 53.68 38.72 o 5 9 1 1508.24 1564.56 56.77 o 7 9 1 28.59 71.30 42.14 o 9 9 1 16.10 -34.72 47.59 o -6 10 1 126.13 23.43 65.58 o -4 10 1 8.23 -60.62 60.62 o -2 10 1 199.60 222.06 47.95 o 0 10 1 0.36 2.20 45.00 o 2 10 1 4.27 -49.55 59.87 o 4 10 1 0.51 79.88 56.20 o 6 10 1 420.45 423.19 56.02 o -22 0 2 1430.09 1519.78 75.87 o -20 0 2 4.12 -9.56 76.45 o -18 0 2 73.37 126.10 37.81 o -16 0 2 366.21 404.59 43.38 o -14 0 2 2141.85 1859.36 41.68 o -12 0 2 985.94 1213.89 32.24 o -10 0 2 549.46 498.16 25.53 o -8 0 2 413.90 415.96 21.91 o -6 0 2 17850.84 16495.62 221.70 o -4 0 2 19710.59 17343.60 356.94 o -2 0 2 335.09 140.99 24.88 o 2 0 2 2590.25 2722.52 35.98 o 4 0 2 2530.22 2721.70 38.62 o 6 0 2 4316.32 4268.58 58.31 o 8 0 2 6882.09 7082.52 92.08 o 10 0 2 291.53 323.25 21.71 o 12 0 2 22.87 -18.40 24.02 o 14 0 2 954.70 848.16 30.33 o 16 0 2 415.38 323.70 30.02 o 18 0 2 74.98 151.21 48.35 o 20 0 2 401.60 287.31 60.26 o -21 1 2 161.09 210.62 86.88 o -19 1 2 241.59 136.22 42.68 o -17 1 2 95.14 65.92 25.98 o -15 1 2 329.65 306.56 22.79 o -13 1 2 63.54 102.61 21.83 o -11 1 2 169.16 157.67 15.66 o -9 1 2 5579.59 5621.78 52.44 o -7 1 2 445.15 437.65 16.56 o -5 1 2 2865.13 3079.65 32.45 o -3 1 2 15159.38 13518.41 114.27 o -1 1 2 5242.57 4815.97 45.58 o 1 1 2 383.75 295.87 9.74 o 3 1 2 14682.31 12932.07 107.09 o 5 1 2 1547.23 1322.05 17.77 o 7 1 2 4216.14 4160.54 37.86 o 9 1 2 1067.10 1182.22 18.99 o 11 1 2 44.64 32.90 19.83 o 13 1 2 83.90 64.88 17.11 o 15 1 2 1764.84 1654.26 30.41 o 17 1 2 1282.41 1411.54 34.25 o 19 1 2 1968.38 2082.37 72.78 o 21 1 2 104.56 36.07 41.00 o -22 2 2 25.18 -64.32 64.97 o -20 2 2 514.03 590.56 72.46 o -18 2 2 12.54 -9.96 25.51 o -16 2 2 110.63 100.07 26.71 o -14 2 2 3334.11 3539.33 42.71 o -12 2 2 18421.95 18798.77 167.17 o -10 2 2 1007.17 1041.67 21.05 o -8 2 2 299.19 281.34 12.14 o -6 2 2 441.25 461.22 11.45 o -4 2 2 18193.23 17820.27 165.44 o -2 2 2 432.61 587.78 12.48 o 0 2 2 31931.93 27777.71 208.29 o 2 2 2 5.49 47.07 14.71 o 4 2 2 10310.82 10818.91 91.42 o 6 2 2 7136.44 7766.23 63.00 o 8 2 2 24808.09 26693.87 215.12 o 10 2 2 1203.40 1511.88 22.09 o 12 2 2 43.07 67.62 22.93 o 14 2 2 394.86 444.18 25.01 o 16 2 2 364.90 365.37 30.29 o 18 2 2 491.92 501.39 44.17 o 20 2 2 126.99 113.34 42.40 o -21 3 2 3.58 30.77 52.24 o -19 3 2 0.27 29.67 53.50 o -17 3 2 154.04 92.40 26.43 o -15 3 2 1221.71 1069.16 31.91 o -13 3 2 44.27 64.52 19.42 o -11 3 2 2504.97 2450.39 31.43 o -9 3 2 1032.13 1107.19 18.28 o -7 3 2 2473.25 2479.56 26.56 o -5 3 2 66.51 -1.37 11.09 o -3 3 2 345.63 268.16 12.39 o -1 3 2 2201.29 2024.18 18.96 o 1 3 2 17326.30 17168.81 123.48 o 3 3 2 329.40 373.61 12.07 o 5 3 2 6808.09 7137.91 60.06 o 7 3 2 519.74 457.30 13.84 o 9 3 2 181.54 179.43 13.80 o 11 3 2 675.97 578.14 18.78 o 13 3 2 648.60 658.27 29.19 o 15 3 2 2.85 19.41 20.67 o 17 3 2 114.13 167.53 55.50 o 19 3 2 202.73 178.14 56.08 o -20 4 2 137.95 76.22 58.73 o -18 4 2 54.96 25.20 49.71 o -16 4 2 56.89 103.48 31.84 o -14 4 2 99.51 101.36 25.25 o -12 4 2 590.78 588.58 25.71 o -10 4 2 84.69 100.33 17.04 o -8 4 2 21.07 16.96 13.42 o -6 4 2 957.25 974.59 16.12 o -4 4 2 6519.46 6967.76 59.57 o -2 4 2 5061.11 5087.85 44.12 o 0 4 2 29.38 41.55 10.23 o 2 4 2 2177.34 2289.51 23.00 o 4 4 2 603.90 675.28 13.67 o 6 4 2 2759.78 2969.59 31.32 o 8 4 2 70.35 121.16 15.07 o 10 4 2 184.31 171.02 18.21 o 12 4 2 53.71 62.33 17.07 o 14 4 2 1909.93 1742.55 31.99 o 16 4 2 744.47 774.29 40.34 o 18 4 2 146.63 109.11 46.71 o -19 5 2 217.53 501.47 70.24 o -17 5 2 0.01 56.27 42.31 o -15 5 2 1177.48 1229.55 30.58 o -13 5 2 622.93 717.95 29.98 o -11 5 2 633.10 594.50 20.77 o -9 5 2 1610.55 1656.45 25.81 o -7 5 2 1016.26 1060.15 23.85 o -5 5 2 105.69 82.60 15.72 o -3 5 2 231.16 256.37 16.22 o -1 5 2 1474.37 1451.96 19.96 o 1 5 2 0.25 -7.82 11.72 o 3 5 2 771.02 774.65 16.83 o 5 5 2 764.94 720.83 14.46 o 7 5 2 15.40 -8.29 15.58 o 9 5 2 33.41 41.64 18.59 o 11 5 2 2262.36 2283.12 34.78 o 13 5 2 73.43 100.31 22.26 o 15 5 2 526.59 527.74 39.09 o 17 5 2 161.90 13.04 53.43 o -18 6 2 31.58 -28.11 114.03 o -16 6 2 23.98 189.16 72.43 o -14 6 2 2742.20 2794.44 72.21 o -12 6 2 2853.89 2781.69 40.77 o -10 6 2 1705.86 1782.63 27.65 o -8 6 2 468.67 554.07 27.21 o -6 6 2 322.19 349.17 19.94 o -4 6 2 179.47 252.61 16.82 o -2 6 2 209.40 208.61 16.59 o 0 6 2 5.85 6.22 20.97 o 2 6 2 502.03 521.21 22.76 o 4 6 2 4718.75 4741.97 60.04 o 6 6 2 2101.82 2021.38 27.26 o 8 6 2 3733.65 3828.11 46.69 o 10 6 2 3148.06 3204.01 41.47 o 12 6 2 779.32 755.63 31.19 o 14 6 2 1041.84 1009.41 47.17 o 16 6 2 0.15 29.19 41.40 o -17 7 2 525.90 610.40 61.28 o -15 7 2 79.29 23.58 40.92 o -13 7 2 2619.78 2636.77 61.49 o -11 7 2 1171.08 1267.11 42.63 o -9 7 2 2069.43 2023.02 38.49 o -7 7 2 984.50 931.65 26.50 o -5 7 2 74.37 58.32 17.64 o -3 7 2 0.57 9.33 17.22 o -1 7 2 216.98 254.18 26.95 o 1 7 2 796.32 772.51 33.30 o 3 7 2 223.35 332.03 23.59 o 5 7 2 3439.08 3446.19 48.72 o 7 7 2 22.55 22.00 33.69 o 9 7 2 39.55 20.74 24.84 o 11 7 2 402.81 455.54 51.63 o 13 7 2 205.92 117.51 36.57 o 15 7 2 418.07 503.90 57.92 o -14 8 2 92.36 -15.18 79.30 o -12 8 2 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