#------------------------------------------------------------------------------ #$Date: 2013-03-10 17:00:37 +0200 (Sun, 10 Mar 2013) $ #$Revision: 75609 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/88/2018804.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_2018804_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 105.929 _cell_angle_gamma 90.000 _cell_length_a 16.7069 _cell_length_b 10.2177 _cell_length_c 20.7334 _exptl_crystal_F_000 1456.00 _reflns_d_resolution_high 0.8256 _[local]_cod_data_source_file yf3022IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' LM107' _shelx_refln_list_code 4 _shelx_f_calc_maximum 357.12 _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 1969.67 1816.62 44.54 o 6 0 0 276.39 261.71 33.57 o 8 0 0 15037.38 15333.92 379.20 o 10 0 0 1250.04 1070.59 164.08 o 12 0 0 6431.81 7150.26 205.56 o 14 0 0 93.82 -36.39 130.91 o 16 0 0 1644.00 1526.47 92.06 o 18 0 0 711.58 679.86 84.76 o 3 1 0 32.93 -1.38 12.31 o 5 1 0 48.19 54.33 20.54 o 7 1 0 2786.55 3267.84 50.44 o 9 1 0 2.07 10.50 35.85 o 11 1 0 503.92 594.31 71.69 o 13 1 0 5564.94 5733.09 116.62 o 15 1 0 2488.57 2381.96 80.34 o 17 1 0 0.45 1.41 63.56 o 19 1 0 127.10 166.94 50.74 o 0 2 0 17938.39 17821.82 190.45 o 2 2 0 12417.35 11606.62 94.07 o 4 2 0 3174.91 3038.73 36.56 o 6 2 0 3641.44 3853.02 46.24 o 8 2 0 11689.21 12358.24 112.37 o 10 2 0 265.68 355.48 38.31 o 12 2 0 523.40 492.20 52.08 o 14 2 0 1212.60 1294.89 63.59 o 16 2 0 47.23 -40.38 47.62 o 18 2 0 217.64 156.86 52.46 o 1 3 0 1737.72 1605.86 21.91 o 3 3 0 8709.44 8099.92 76.85 o 5 3 0 23109.69 23242.52 191.97 o 7 3 0 4065.56 3793.31 53.25 o 9 3 0 70.93 66.02 27.73 o 11 3 0 2343.18 2321.57 69.23 o 13 3 0 207.41 145.65 43.25 o 15 3 0 416.69 493.77 56.51 o 17 3 0 122.30 75.94 76.25 o 0 4 0 2666.37 2524.06 44.50 o 2 4 0 12136.51 11977.13 110.32 o 4 4 0 188.90 252.41 15.79 o 6 4 0 180.29 118.38 21.51 o 8 4 0 125.28 235.02 27.66 o 10 4 0 3106.30 3210.44 64.67 o 12 4 0 593.14 592.42 49.66 o 14 4 0 264.76 222.34 55.34 o 16 4 0 42.02 90.75 55.61 o 18 4 0 186.13 192.72 83.35 o 1 5 0 3573.60 3654.94 38.50 o 3 5 0 1289.68 1378.57 25.32 o 5 5 0 610.15 626.66 21.96 o 7 5 0 968.08 1003.17 43.99 o 9 5 0 25.48 71.53 30.16 o 11 5 0 2554.61 2493.27 86.12 o 13 5 0 620.41 611.33 60.66 o 15 5 0 472.16 621.43 66.95 o 17 5 0 252.88 113.66 121.21 o 0 6 0 154.83 189.92 24.70 o 2 6 0 6276.22 6477.96 61.97 o 4 6 0 290.94 261.46 15.98 o 6 6 0 0.63 12.68 27.07 o 8 6 0 147.27 59.58 26.99 o 10 6 0 968.28 1125.54 80.97 o 12 6 0 4218.33 4276.59 134.15 o 14 6 0 414.18 345.47 78.02 o 16 6 0 21.80 96.42 143.92 o 1 7 0 1859.90 1830.24 30.88 o 3 7 0 155.39 128.25 14.12 o 5 7 0 2490.29 2485.89 45.33 o 7 7 0 565.73 616.03 47.34 o 9 7 0 56.29 15.29 37.21 o 11 7 0 579.59 597.03 63.05 o 13 7 0 180.98 55.35 65.30 o 15 7 0 266.46 179.79 75.48 o 0 8 0 2670.65 2591.15 91.48 o 2 8 0 100.17 148.19 18.53 o 4 8 0 1911.17 1926.40 32.94 o 6 8 0 659.60 595.12 28.30 o 8 8 0 123.08 55.66 40.90 o 10 8 0 772.06 846.31 67.07 o 12 8 0 4.81 80.14 65.70 o 14 8 0 417.72 328.21 81.36 o 1 9 0 170.83 164.36 18.33 o 3 9 0 198.63 164.78 26.52 o 5 9 0 272.82 242.75 30.11 o 7 9 0 77.17 -15.55 103.75 o 9 9 0 150.36 134.98 170.77 o 11 9 0 776.20 870.98 101.08 o 13 9 0 6.16 0.41 77.67 o 0 10 0 623.96 601.66 78.12 o 2 10 0 127.98 153.87 63.25 o 4 10 0 680.72 613.04 54.72 o 6 10 0 694.29 701.19 51.11 o 8 10 0 183.70 112.21 55.35 o 10 10 0 384.16 321.13 56.25 o 1 11 0 0.18 104.06 38.55 o 3 11 0 71.70 79.58 37.82 o 5 11 0 329.38 331.41 60.81 o 7 11 0 8.80 -6.47 46.52 o 0 12 0 0.20 -54.89 54.89 o 2 12 0 1.11 25.55 39.58 o 4 12 0 29.35 35.68 53.71 o -19 1 1 336.89 342.25 54.40 o -17 1 1 0.16 -32.82 67.73 o -15 1 1 14.18 47.26 45.27 o -13 1 1 0.81 97.32 85.40 o -11 1 1 200.30 167.45 47.39 o -9 1 1 1158.62 1087.14 40.82 o -7 1 1 168.20 189.62 26.45 o -5 1 1 35.45 32.62 19.40 o -3 1 1 904.21 908.89 16.32 o 1 1 1 16354.35 14816.61 314.59 o 3 1 1 1338.05 1400.86 20.98 o 5 1 1 1022.12 933.45 28.48 o 7 1 1 623.17 620.58 25.36 o 9 1 1 1023.81 966.76 53.92 o 11 1 1 2639.11 2489.73 75.34 o 13 1 1 120.13 217.54 68.01 o 15 1 1 6.63 -38.99 42.38 o 17 1 1 215.61 165.95 46.22 o 19 1 1 101.77 44.43 54.04 o -18 2 1 60.57 87.59 51.33 o -16 2 1 959.22 892.70 65.03 o -14 2 1 512.70 515.59 49.97 o -12 2 1 3642.20 4128.82 91.88 o -10 2 1 481.02 533.20 39.12 o -8 2 1 114.07 121.33 22.30 o -6 2 1 356.51 379.57 21.35 o -4 2 1 4007.19 3865.48 42.58 o -2 2 1 3592.42 3354.37 33.56 o 0 2 1 45373.41 39310.51 525.95 o 2 2 1 9528.20 9148.74 79.89 o 4 2 1 2894.49 2716.60 32.38 o 6 2 1 1641.80 1617.33 33.03 o 8 2 1 1242.78 1494.85 35.04 o 10 2 1 240.59 283.96 70.15 o 12 2 1 461.70 598.79 56.75 o 14 2 1 3630.17 3738.82 96.46 o 16 2 1 505.23 501.84 99.99 o 18 2 1 28.31 -11.80 47.99 o -19 3 1 55.27 65.14 64.40 o -17 3 1 681.87 626.08 72.05 o -15 3 1 319.89 228.18 77.59 o -13 3 1 1077.04 1149.84 57.30 o -11 3 1 4709.85 4648.29 85.11 o -9 3 1 3151.72 3204.87 54.73 o -7 3 1 984.21 952.14 24.33 o -5 3 1 1415.52 1383.97 26.09 o -3 3 1 22608.38 21751.67 181.72 o -1 3 1 3052.92 3154.54 32.49 o 1 3 1 55611.48 51892.70 407.27 o 3 3 1 95.31 120.75 13.08 o 5 3 1 9618.42 9783.68 87.71 o 7 3 1 3558.13 3620.52 58.11 o 9 3 1 629.61 646.39 32.52 o 11 3 1 537.83 560.43 41.73 o 13 3 1 12441.40 12287.95 185.50 o 15 3 1 22.52 -7.56 53.16 o 17 3 1 546.16 597.06 72.83 o -18 4 1 225.54 198.51 62.34 o -16 4 1 0.50 29.26 53.52 o -14 4 1 2185.94 2099.43 77.62 o -12 4 1 24.80 19.86 25.42 o -10 4 1 1320.16 1281.04 40.88 o -8 4 1 69.94 54.46 23.32 o -6 4 1 1.72 5.24 15.92 o -4 4 1 1764.91 1815.59 30.17 o -2 4 1 3816.18 3866.68 43.34 o 0 4 1 231.93 229.74 11.63 o 2 4 1 3238.98 3425.69 37.90 o 4 4 1 132.86 104.84 11.18 o 6 4 1 372.26 463.93 20.65 o 8 4 1 948.74 1089.27 36.44 o 10 4 1 573.89 572.27 38.06 o 12 4 1 1827.07 1926.80 122.49 o 14 4 1 151.37 185.74 40.89 o 16 4 1 863.13 962.85 73.23 o 18 4 1 390.29 372.32 74.26 o -17 5 1 326.73 239.09 79.23 o -15 5 1 360.67 319.47 64.91 o -13 5 1 700.67 548.07 65.41 o -11 5 1 4155.69 4197.71 97.26 o -9 5 1 3765.42 3818.18 76.91 o -7 5 1 919.88 837.21 47.81 o -5 5 1 15.48 10.12 14.90 o -3 5 1 14.37 16.54 15.61 o -1 5 1 2174.63 2049.76 27.49 o 1 5 1 5142.23 5369.77 52.63 o 3 5 1 4615.67 4579.24 51.99 o 5 5 1 3844.35 4129.97 48.21 o 7 5 1 1795.37 1929.61 46.74 o 9 5 1 2071.14 2144.28 65.77 o 11 5 1 66.40 15.92 54.00 o 13 5 1 187.57 153.66 65.67 o 15 5 1 6.28 -65.75 65.75 o 17 5 1 212.24 371.19 216.57 o -16 6 1 10.41 242.02 316.43 o -14 6 1 302.94 101.21 77.01 o -12 6 1 3524.04 3301.86 118.39 o -10 6 1 669.86 677.99 43.50 o -8 6 1 87.03 132.98 33.93 o -6 6 1 4435.82 4318.27 64.12 o -4 6 1 851.30 775.35 20.73 o -2 6 1 1917.16 1929.76 27.56 o 0 6 1 161.43 145.28 11.92 o 2 6 1 1447.50 1515.30 25.28 o 4 6 1 5418.17 5468.54 59.00 o 6 6 1 485.11 524.90 28.05 o 8 6 1 77.61 129.15 35.10 o 10 6 1 446.16 533.53 55.64 o 12 6 1 153.36 170.28 57.21 o 14 6 1 26.49 -62.49 62.49 o 16 6 1 28.69 102.39 67.20 o -15 7 1 0.71 123.36 145.67 o -13 7 1 121.90 12.66 70.50 o -11 7 1 2387.18 2347.35 95.32 o -9 7 1 57.91 0.50 28.07 o -7 7 1 529.85 463.96 31.24 o -5 7 1 3.75 18.42 19.59 o -3 7 1 971.76 1010.24 22.30 o -1 7 1 65.03 63.83 13.44 o 1 7 1 0.63 8.53 12.33 o 3 7 1 380.22 380.99 16.73 o 5 7 1 381.22 384.22 25.46 o 7 7 1 871.13 856.50 45.33 o 9 7 1 3098.88 3240.15 93.21 o 11 7 1 2101.08 2118.29 166.83 o 13 7 1 8.79 8.10 63.85 o 15 7 1 18.33 -22.16 71.76 o -14 8 1 477.15 694.73 93.15 o -12 8 1 65.71 3.64 102.73 o -10 8 1 764.77 773.29 77.91 o -8 8 1 272.27 289.76 46.68 o -6 8 1 524.50 560.46 26.88 o -4 8 1 6575.65 6705.10 79.45 o -2 8 1 1005.90 988.12 25.47 o 0 8 1 148.16 132.30 15.15 o 2 8 1 34.40 10.67 14.22 o 4 8 1 190.31 166.78 24.01 o 6 8 1 185.48 192.86 22.76 o 8 8 1 293.31 228.52 45.38 o 10 8 1 310.09 484.99 58.98 o 12 8 1 2587.59 2649.47 126.70 o 14 8 1 470.40 490.50 201.95 o -13 9 1 239.32 194.90 91.08 o -11 9 1 14.21 92.91 63.69 o -9 9 1 822.07 926.13 127.98 o -7 9 1 150.20 145.72 44.09 o -5 9 1 7.46 -12.25 43.18 o -3 9 1 1.09 -10.20 24.54 o -1 9 1 2058.56 2052.38 40.74 o 1 9 1 233.21 219.62 19.28 o 3 9 1 1389.48 1335.56 52.20 o 5 9 1 32.12 31.82 27.27 o 7 9 1 2.83 57.34 54.57 o 9 9 1 20.20 143.17 76.35 o 11 9 1 224.57 386.38 244.19 o 13 9 1 16.88 2.67 127.99 o -10 10 1 244.30 223.50 58.53 o -8 10 1 1.23 -35.91 115.61 o -6 10 1 315.70 396.48 45.23 o -4 10 1 0.77 54.12 34.22 o -2 10 1 371.02 347.98 40.09 o 0 10 1 70.54 64.02 41.09 o 2 10 1 28.26 93.37 35.19 o 4 10 1 1166.25 1218.40 66.18 o 6 10 1 82.24 54.90 116.80 o 8 10 1 44.07 101.05 51.75 o 10 10 1 10.36 127.77 94.11 o -9 11 1 398.68 455.02 68.65 o -7 11 1 591.46 574.79 62.94 o -5 11 1 66.50 75.12 54.85 o -3 11 1 110.22 120.36 40.49 o -1 11 1 157.19 118.19 45.84 o 1 11 1 173.58 228.72 40.15 o 3 11 1 0.77 -6.41 41.92 o 5 11 1 58.30 6.40 43.64 o 7 11 1 12.89 55.80 52.86 o -4 12 1 18.33 -2.77 44.39 o -2 12 1 223.05 127.27 64.66 o 0 12 1 0.23 -84.24 189.19 o 2 12 1 431.00 537.95 71.73 o 4 12 1 1.13 -67.67 67.67 o -18 0 2 8.13 41.91 84.18 o -16 0 2 734.52 607.67 90.10 o -14 0 2 3838.74 3820.00 210.65 o -12 0 2 169.29 125.81 102.32 o -10 0 2 500.94 766.41 50.40 o -8 0 2 39077.49 40261.24 467.92 o -6 0 2 15889.06 14537.24 173.95 o -4 0 2 1200.30 1337.42 42.99 o -2 0 2 5153.51 4777.99 60.28 o 2 0 2 45840.41 40939.53 383.94 o 4 0 2 35408.57 34984.00 364.41 o 6 0 2 3747.54 3663.31 68.08 o 8 0 2 5001.80 4708.30 86.27 o 10 0 2 409.06 390.85 62.66 o 12 0 2 48.52 27.60 58.26 o 14 0 2 2715.30 2879.46 114.46 o 16 0 2 0.21 122.59 66.14 o 18 0 2 9.70 70.64 70.03 o -19 1 2 193.13 197.34 55.76 o -17 1 2 111.29 154.92 57.48 o -15 1 2 1.63 -10.60 66.39 o -13 1 2 1193.19 1427.90 77.85 o -11 1 2 625.21 712.50 83.12 o -9 1 2 3954.05 4139.04 59.37 o -7 1 2 1387.81 1418.61 34.64 o -5 1 2 687.09 607.90 20.87 o -3 1 2 138.90 96.82 7.88 o -1 1 2 3092.45 2678.04 25.87 o 1 1 2 53.22 92.83 8.34 o 3 1 2 23847.69 23342.49 173.88 o 5 1 2 352.08 264.67 24.79 o 7 1 2 1913.68 2035.98 44.74 o 9 1 2 447.00 464.43 32.98 o 11 1 2 1781.63 1752.97 71.31 o 13 1 2 273.32 291.34 49.48 o 15 1 2 450.34 538.31 55.32 o 17 1 2 150.34 78.04 53.67 o -18 2 2 61.01 53.36 49.28 o -16 2 2 2054.83 1859.11 84.94 o -14 2 2 1533.38 1624.95 57.69 o -12 2 2 597.52 643.04 45.51 o -10 2 2 509.58 484.63 29.33 o -8 2 2 367.41 456.55 22.05 o -6 2 2 2414.38 2640.87 35.67 o -4 2 2 745.98 744.89 20.50 o -2 2 2 8425.71 8131.59 61.71 o 0 2 2 37452.62 33436.91 364.84 o 2 2 2 22056.25 21814.62 188.28 o 4 2 2 0.38 11.86 14.96 o 6 2 2 621.65 609.89 26.06 o 8 2 2 138.76 103.19 22.05 o 10 2 2 475.00 472.38 47.46 o 12 2 2 1608.70 1584.22 64.36 o 14 2 2 30.42 60.96 46.08 o 16 2 2 1019.07 951.41 58.87 o 18 2 2 11.15 -50.72 50.72 o -19 3 2 766.07 648.13 74.48 o -17 3 2 626.88 589.17 110.75 o -15 3 2 1446.16 1424.68 62.58 o -13 3 2 1594.94 1528.57 54.73 o -11 3 2 1911.05 1811.67 50.75 o -9 3 2 8693.41 8647.23 93.67 o -7 3 2 379.05 298.41 20.95 o -5 3 2 418.35 376.48 18.32 o -3 3 2 2691.50 2635.39 35.80 o -1 3 2 318.92 278.37 11.29 o 1 3 2 82339.83 76484.81 944.59 o 3 3 2 29423.58 29295.40 229.46 o 5 3 2 542.08 481.45 17.48 o 7 3 2 3329.89 3517.48 60.22 o 9 3 2 5867.80 5911.10 110.99 o 11 3 2 1258.14 1271.81 51.93 o 13 3 2 3043.60 2872.17 82.57 o 15 3 2 343.81 245.46 71.37 o 17 3 2 125.67 179.36 61.82 o -18 4 2 564.55 581.24 89.76 o -16 4 2 6.50 53.79 53.62 o -14 4 2 32.27 -1.73 36.16 o -12 4 2 229.11 271.44 28.13 o -10 4 2 416.88 467.32 40.32 o -8 4 2 100.97 118.81 23.34 o -6 4 2 1717.85 1769.57 30.28 o -4 4 2 149.75 187.34 14.19 o -2 4 2 1388.58 1394.73 25.11 o 0 4 2 11.55 -5.29 9.20 o 2 4 2 3531.50 3624.31 39.69 o 4 4 2 1796.35 1801.99 28.12 o 6 4 2 2077.44 2085.61 32.76 o 8 4 2 174.67 140.18 42.98 o 10 4 2 1336.47 1272.80 62.98 o 12 4 2 675.52 754.49 52.94 o 14 4 2 489.81 428.88 49.78 o 16 4 2 147.01 112.05 70.67 o -17 5 2 1.23 68.98 85.55 o -15 5 2 60.83 187.32 55.74 o -13 5 2 1464.47 1298.70 73.26 o -11 5 2 59.51 -19.52 48.23 o -9 5 2 101.24 115.11 35.32 o -7 5 2 25.88 35.33 20.46 o -5 5 2 19.18 9.66 13.77 o -3 5 2 1267.39 1209.37 21.56 o -1 5 2 420.92 453.75 16.47 o 1 5 2 2980.50 3077.02 36.60 o 3 5 2 963.83 1081.65 21.63 o 5 5 2 139.97 156.48 14.47 o 7 5 2 253.88 310.12 22.37 o 9 5 2 9827.02 9920.36 197.53 o 11 5 2 2310.89 2062.13 65.91 o 13 5 2 78.54 -0.60 66.50 o 15 5 2 53.33 79.19 98.67 o 17 5 2 93.12 51.73 73.34 o -16 6 2 84.85 208.67 115.44 o -14 6 2 397.57 299.45 79.09 o -12 6 2 59.88 2.47 55.74 o -10 6 2 6873.01 6654.38 145.38 o -8 6 2 0.14 -4.99 24.83 o -6 6 2 36.53 46.53 20.14 o -4 6 2 4410.73 4143.98 45.85 o -2 6 2 144.85 126.67 12.65 o 0 6 2 0.24 -14.98 15.46 o 2 6 2 188.40 147.07 12.98 o 4 6 2 3513.95 3581.66 49.74 o 6 6 2 1388.08 1423.57 30.45 o 8 6 2 10.43 -5.68 34.86 o 10 6 2 166.55 156.14 46.21 o 12 6 2 856.87 1053.76 94.03 o 14 6 2 50.05 -27.72 78.84 o 16 6 2 185.40 142.32 112.35 o -15 7 2 53.16 -29.68 194.33 o -13 7 2 1251.59 1200.04 84.69 o -11 7 2 145.24 218.63 54.16 o -9 7 2 4458.26 4240.53 102.06 o -7 7 2 1258.93 1389.73 40.67 o -5 7 2 1159.05 1110.71 30.95 o -3 7 2 56.88 71.61 14.05 o -1 7 2 569.92 573.35 24.68 o 1 7 2 170.05 192.83 21.84 o 3 7 2 2879.14 2971.81 42.01 o 5 7 2 358.77 332.06 23.06 o 7 7 2 399.19 374.19 30.69 o 9 7 2 158.50 187.09 48.96 o 11 7 2 1.69 59.57 120.63 o 13 7 2 4.05 -26.96 61.57 o 15 7 2 208.90 35.99 173.34 o -14 8 2 75.86 17.92 76.85 o -12 8 2 108.66 39.67 84.42 o -10 8 2 199.52 197.72 88.93 o -8 8 2 55.45 9.95 35.31 o -6 8 2 485.37 476.81 32.33 o -4 8 2 454.46 507.93 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