#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/80/2018081.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_2018081_Fobs loop_ _publ_author_name 'Gerhardt, Valeska' 'Tutughamiarso, Maya' 'Bolte, Michael' _publ_section_title ; Pseudopolymorphs of 2,6-diaminopyrimidin-4-one and 2-amino-6-methylpyrimidin-4-one: one or two tautomers present in the same crystal ; _journal_coeditor_code SK3407 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o179 _journal_page_last o187 _journal_volume 67 _journal_year 2011 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.868 _cell_angle_gamma 90.000 _cell_length_a 19.1494 _cell_length_b 7.8704 _cell_length_c 14.9104 _exptl_crystal_F_000 912.00 _reflns_d_resolution_high 0.8216 _[local]_cod_data_source_file sk3407Ibsup4.hkl _[local]_cod_data_source_block Ib #BEGIN Tags that were not found in dictionaries: _shelx_title ' vg6-33 in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 244.44 _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' 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 3030.72 2878.27 140.96 o 6 0 0 720.25 496.78 16.65 o 8 0 0 2492.67 2173.77 122.48 o 10 0 0 3666.18 4431.79 267.89 o 12 0 0 325.92 276.49 16.55 o 14 0 0 1181.36 1282.65 19.13 o 16 0 0 308.76 325.93 12.75 o 18 0 0 480.73 358.78 60.69 o 20 0 0 1.04 11.29 8.84 o 22 0 0 12.53 8.60 12.43 o 3 1 0 17668.48 15887.68 361.02 o 5 1 0 9142.86 8220.38 694.01 o 7 1 0 165.28 274.75 24.39 o 9 1 0 147.64 177.68 9.28 o 11 1 0 210.00 233.61 11.84 o 13 1 0 243.91 259.04 8.45 o 15 1 0 449.60 486.59 22.78 o 17 1 0 114.38 103.07 7.53 o 19 1 0 28.42 35.98 7.09 o 21 1 0 75.28 81.15 7.13 o 0 2 0 1605.76 1275.06 66.16 o 2 2 0 2583.51 2867.16 62.33 o 4 2 0 4756.78 4200.78 141.85 o 6 2 0 4227.05 4779.05 119.38 o 8 2 0 314.65 403.96 47.20 o 10 2 0 28.18 18.03 7.03 o 12 2 0 30.24 46.19 7.81 o 14 2 0 322.35 304.75 28.12 o 16 2 0 851.66 990.60 27.41 o 18 2 0 337.73 266.00 20.34 o 20 2 0 2.54 13.77 6.38 o 22 2 0 32.86 -1.21 19.91 o 1 3 0 949.00 746.69 30.64 o 3 3 0 533.92 558.85 12.01 o 5 3 0 268.91 275.62 14.34 o 7 3 0 58.28 48.99 9.01 o 9 3 0 2595.47 2630.21 186.01 o 11 3 0 180.27 190.27 14.44 o 13 3 0 162.76 139.91 13.76 o 15 3 0 656.09 583.98 44.87 o 17 3 0 3773.77 3946.63 127.14 o 19 3 0 230.40 221.10 13.97 o 21 3 0 113.74 120.00 9.27 o 0 4 0 2143.99 2102.69 178.51 o 2 4 0 496.01 388.53 13.78 o 4 4 0 189.80 216.07 9.01 o 6 4 0 228.59 233.97 8.13 o 8 4 0 1117.01 984.28 144.85 o 10 4 0 87.33 62.36 14.28 o 12 4 0 358.72 360.96 9.97 o 14 4 0 407.48 436.83 16.90 o 16 4 0 1286.30 1272.39 31.17 o 18 4 0 1181.97 1127.00 32.06 o 20 4 0 42.34 34.91 8.43 o 1 5 0 151.13 185.52 7.98 o 3 5 0 281.69 274.11 9.87 o 5 5 0 50.63 58.11 8.80 o 7 5 0 82.14 95.67 16.83 o 9 5 0 567.66 568.27 54.15 o 11 5 0 710.73 728.12 21.94 o 13 5 0 337.91 346.77 9.67 o 15 5 0 146.85 143.39 9.93 o 17 5 0 236.03 198.65 17.42 o 19 5 0 21.43 45.36 9.25 o 0 6 0 2138.44 2288.93 178.11 o 2 6 0 45.68 62.62 8.31 o 4 6 0 167.48 171.88 10.58 o 6 6 0 236.37 238.43 8.71 o 8 6 0 470.45 475.21 29.56 o 10 6 0 92.46 76.48 11.20 o 12 6 0 83.33 89.16 13.66 o 14 6 0 184.89 183.77 8.45 o 16 6 0 32.81 36.45 8.84 o 1 7 0 416.82 365.81 18.03 o 3 7 0 354.45 326.56 26.76 o 5 7 0 414.53 372.01 55.43 o 7 7 0 748.74 833.76 67.18 o 9 7 0 255.07 314.82 8.68 o 11 7 0 204.76 234.93 13.32 o 13 7 0 13.22 10.76 8.62 o 15 7 0 51.37 34.77 8.88 o 0 8 0 355.98 383.09 14.91 o 2 8 0 3.72 5.10 7.54 o 4 8 0 114.34 102.39 8.74 o 6 8 0 269.74 228.68 36.60 o 8 8 0 134.70 154.67 17.41 o 10 8 0 20.08 23.63 7.32 o 12 8 0 18.55 26.62 9.04 o 1 9 0 130.44 104.98 9.49 o 3 9 0 18.71 17.60 8.10 o 5 9 0 255.78 254.82 17.50 o 7 9 0 12.10 9.52 7.36 o -21 1 1 5.95 10.49 7.19 o -19 1 1 337.86 393.13 8.76 o -17 1 1 577.01 706.28 31.00 o -15 1 1 294.29 374.74 11.26 o -13 1 1 833.41 931.74 21.01 o -11 1 1 190.53 176.94 9.38 o -9 1 1 945.69 1000.81 61.00 o -7 1 1 2229.80 2391.31 59.13 o -5 1 1 689.12 521.90 14.48 o -3 1 1 908.69 815.56 21.96 o 1 1 1 729.28 553.73 40.42 o 3 1 1 5432.64 4324.53 374.75 o 5 1 1 2209.54 2430.88 98.84 o 7 1 1 2175.68 1859.51 150.43 o 9 1 1 3651.73 3685.67 87.22 o 11 1 1 331.20 365.88 9.01 o 13 1 1 78.74 58.52 7.19 o 15 1 1 1029.18 923.01 18.15 o 17 1 1 59.76 46.44 7.82 o 19 1 1 25.22 46.48 6.79 o 21 1 1 263.95 224.08 14.51 o -22 2 1 102.62 108.41 8.09 o -20 2 1 158.76 128.67 9.92 o -18 2 1 352.98 336.24 16.05 o -16 2 1 247.27 262.65 14.23 o -14 2 1 42.86 27.65 6.83 o -12 2 1 760.26 668.77 37.75 o -10 2 1 1890.02 2167.04 61.37 o -8 2 1 269.60 234.64 9.65 o -6 2 1 22.28 13.78 9.18 o -4 2 1 11087.21 10308.48 156.14 o -2 2 1 35180.54 33309.29 965.76 o 0 2 1 900.75 837.49 48.38 o 2 2 1 189.52 152.83 20.28 o 4 2 1 10702.11 10236.38 374.90 o 6 2 1 918.42 693.85 102.23 o 8 2 1 740.00 810.23 82.67 o 10 2 1 1134.26 1044.90 96.96 o 12 2 1 105.63 122.91 8.00 o 14 2 1 120.02 109.41 6.99 o 16 2 1 3388.20 3245.88 124.81 o 18 2 1 322.06 344.22 10.18 o 20 2 1 153.53 159.82 12.02 o -21 3 1 37.54 49.80 8.17 o -19 3 1 1.39 22.46 7.71 o -17 3 1 401.65 341.96 24.30 o -15 3 1 153.17 122.00 15.92 o -13 3 1 66.91 55.43 7.28 o -11 3 1 221.85 201.13 9.57 o -9 3 1 66.84 116.84 9.36 o -7 3 1 1189.22 1262.24 141.02 o -5 3 1 445.74 330.72 10.77 o -3 3 1 1723.95 1466.98 68.50 o -1 3 1 929.70 1050.98 36.98 o 1 3 1 1059.70 1193.31 35.52 o 3 3 1 2365.47 2365.89 138.81 o 5 3 1 2786.73 2757.30 103.09 o 7 3 1 3075.62 3199.33 97.34 o 9 3 1 655.80 671.85 24.97 o 11 3 1 88.90 83.91 7.46 o 13 3 1 709.20 865.76 45.84 o 15 3 1 438.88 416.52 34.97 o 17 3 1 152.83 165.20 8.69 o 19 3 1 374.51 297.19 40.12 o 21 3 1 27.32 11.03 17.28 o -20 4 1 161.32 159.93 10.34 o -18 4 1 744.65 754.90 61.03 o -16 4 1 638.63 665.33 44.17 o -14 4 1 225.77 238.94 23.78 o -12 4 1 372.73 302.98 14.31 o -10 4 1 1117.27 1143.29 20.61 o -8 4 1 921.03 1061.44 28.87 o -6 4 1 1570.79 1599.41 72.52 o -4 4 1 24.90 38.28 8.54 o -2 4 1 622.65 682.52 23.35 o 0 4 1 2865.73 3045.38 82.05 o 2 4 1 767.36 843.31 86.71 o 4 4 1 1271.10 1266.65 116.81 o 6 4 1 600.80 694.43 29.10 o 8 4 1 2616.24 2957.16 82.77 o 10 4 1 375.94 470.89 60.67 o 12 4 1 81.69 100.80 8.18 o 14 4 1 219.93 181.68 13.27 o 16 4 1 75.02 50.60 8.01 o 18 4 1 144.05 147.11 10.09 o 20 4 1 24.78 31.24 11.29 o -19 5 1 433.90 431.49 11.48 o -17 5 1 18.90 26.83 8.70 o -15 5 1 251.71 255.76 12.79 o -13 5 1 31.44 33.28 7.93 o -11 5 1 90.16 82.94 14.42 o -9 5 1 294.90 282.46 22.11 o -7 5 1 165.69 171.98 8.41 o -5 5 1 27.66 40.00 8.23 o -3 5 1 1.55 10.57 10.89 o -1 5 1 3803.28 3771.48 159.53 o 1 5 1 758.81 761.12 39.69 o 3 5 1 788.75 727.99 25.32 o 5 5 1 245.80 216.30 8.74 o 7 5 1 1084.63 1173.56 44.87 o 9 5 1 64.88 73.75 7.81 o 11 5 1 404.44 445.06 20.69 o 13 5 1 198.71 178.61 12.64 o 15 5 1 827.63 764.79 86.86 o 17 5 1 100.01 85.29 12.72 o -16 6 1 26.57 24.06 8.28 o -14 6 1 121.90 134.78 18.32 o -12 6 1 203.28 227.15 16.84 o -10 6 1 681.37 630.91 86.78 o -8 6 1 105.36 95.66 7.18 o -6 6 1 276.08 234.58 8.94 o -4 6 1 181.77 191.96 10.36 o -2 6 1 979.39 1016.59 108.82 o 0 6 1 1025.74 1001.67 105.77 o 2 6 1 248.03 240.21 11.60 o 4 6 1 232.13 232.33 11.21 o 6 6 1 150.83 142.95 8.27 o 8 6 1 588.36 571.99 37.54 o 10 6 1 387.55 402.26 31.65 o 12 6 1 1.53 2.54 7.73 o 14 6 1 119.79 122.37 9.94 o 16 6 1 78.03 78.64 8.15 o -15 7 1 15.77 17.17 9.16 o -13 7 1 56.93 69.19 8.15 o -11 7 1 36.46 18.18 7.79 o -9 7 1 5.55 7.39 7.22 o -7 7 1 1570.25 1583.29 175.35 o -5 7 1 317.74 293.47 8.58 o -3 7 1 66.07 60.11 7.42 o -1 7 1 805.26 884.22 21.04 o 1 7 1 37.02 39.96 6.79 o 3 7 1 314.21 289.45 10.49 o 5 7 1 465.55 500.53 13.01 o 7 7 1 11.32 17.82 7.69 o 9 7 1 425.93 425.88 43.58 o 11 7 1 67.68 57.73 7.75 o 13 7 1 170.53 197.71 12.40 o 15 7 1 16.05 16.34 19.70 o -12 8 1 112.26 106.25 13.56 o -10 8 1 418.05 434.77 29.96 o -8 8 1 19.53 28.27 8.60 o -6 8 1 295.32 285.40 48.19 o -4 8 1 372.78 412.66 23.93 o -2 8 1 117.11 101.12 11.22 o 0 8 1 137.92 157.50 11.02 o 2 8 1 79.03 87.24 7.54 o 4 8 1 57.05 61.23 7.85 o 6 8 1 470.01 409.40 37.19 o 8 8 1 221.80 205.53 15.52 o 10 8 1 272.48 253.02 22.03 o -7 9 1 441.79 435.64 16.83 o -5 9 1 88.57 98.63 8.77 o -3 9 1 75.35 95.54 8.73 o -1 9 1 148.15 131.89 25.68 o 1 9 1 98.55 109.66 8.56 o 3 9 1 57.49 55.84 8.12 o 5 9 1 121.75 94.64 14.45 o 7 9 1 47.85 44.97 10.70 o -22 0 2 16.50 3.94 11.10 o -20 0 2 338.31 247.35 23.35 o -18 0 2 402.11 306.76 26.43 o -16 0 2 460.30 495.29 31.63 o -14 0 2 232.36 189.33 13.14 o -12 0 2 75.85 88.99 10.90 o -10 0 2 239.05 256.20 14.08 o -8 0 2 20258.23 21304.99 252.68 o -6 0 2 10773.20 9886.74 251.37 o -4 0 2 1128.37 993.20 25.71 o 2 0 2 52445.72 43219.61 1495.05 o 4 0 2 6390.26 7756.36 185.20 o 6 0 2 4308.76 3691.89 291.44 o 8 0 2 3757.44 4254.71 428.51 o 10 0 2 1802.85 2033.46 63.34 o 12 0 2 799.57 842.92 28.46 o 14 0 2 7662.82 8021.68 309.77 o 16 0 2 545.17 646.99 18.95 o 18 0 2 73.10 59.63 10.63 o 20 0 2 601.55 733.51 119.65 o -21 1 2 31.57 43.72 6.89 o -19 1 2 194.23 203.42 8.63 o -17 1 2 159.55 143.60 8.60 o -15 1 2 85.16 53.81 7.38 o -13 1 2 188.97 193.80 11.13 o -11 1 2 6984.95 7605.50 217.79 o -9 1 2 1278.72 1309.41 24.44 o -7 1 2 4771.75 4101.40 181.88 o -5 1 2 5687.86 5673.77 178.81 o -3 1 2 8137.67 7200.54 314.97 o -1 1 2 29422.39 25562.95 1177.16 o 1 1 2 830.88 726.58 26.34 o 3 1 2 10735.84 10934.13 386.02 o 5 1 2 4267.94 3958.84 251.03 o 7 1 2 1492.79 1313.53 78.91 o 9 1 2 134.66 169.82 13.58 o 11 1 2 811.94 921.61 32.80 o 13 1 2 35.36 56.01 7.16 o 15 1 2 1717.21 1918.60 48.63 o 17 1 2 517.82 551.00 16.53 o 19 1 2 342.09 294.83 12.72 o 21 1 2 270.23 278.10 35.54 o -22 2 2 25.64 30.23 8.00 o -20 2 2 63.08 73.68 7.62 o -18 2 2 338.91 287.04 14.22 o -16 2 2 604.38 501.08 12.32 o -14 2 2 10.86 22.80 7.02 o -12 2 2 232.34 196.79 8.18 o -10 2 2 1900.42 2099.65 36.20 o -8 2 2 800.36 762.55 43.37 o -6 2 2 2081.41 2327.29 83.64 o -4 2 2 2059.45 1895.27 68.23 o -2 2 2 45970.50 39123.97 2253.70 o 0 2 2 7485.54 7235.43 280.33 o 2 2 2 3102.61 2711.28 198.81 o 4 2 2 753.94 718.44 51.21 o 6 2 2 3203.47 3808.26 135.10 o 8 2 2 4285.80 4701.57 402.27 o 10 2 2 368.75 369.85 20.47 o 12 2 2 623.82 607.44 43.04 o 14 2 2 48.52 47.04 7.48 o 16 2 2 748.20 881.93 36.63 o 18 2 2 455.00 481.03 26.83 o 20 2 2 42.29 42.66 7.45 o -21 3 2 101.03 129.57 8.21 o -19 3 2 709.92 634.90 49.19 o -17 3 2 388.76 376.20 22.08 o -15 3 2 304.03 295.02 30.08 o -13 3 2 75.64 60.59 8.83 o -11 3 2 870.08 912.77 44.18 o -9 3 2 831.72 815.47 88.22 o -7 3 2 176.52 223.16 15.56 o -5 3 2 3047.99 2784.63 169.12 o -3 3 2 4950.34 5011.05 111.45 o -1 3 2 1260.86 1112.38 73.13 o 1 3 2 336.59 316.88 10.04 o 3 3 2 2217.97 2361.68 133.14 o 5 3 2 2652.40 2291.68 261.26 o 7 3 2 847.22 894.79 27.08 o 9 3 2 275.76 313.94 20.43 o 11 3 2 369.65 369.31 51.18 o 13 3 2 164.45 195.28 13.15 o 15 3 2 219.77 194.14 10.63 o 17 3 2 252.16 237.10 9.33 o 19 3 2 2.89 1.33 7.27 o -20 4 2 87.61 95.04 10.22 o -18 4 2 630.82 644.63 40.19 o -16 4 2 820.96 843.68 28.35 o -14 4 2 203.53 197.91 8.84 o -12 4 2 7.73 15.35 8.74 o -10 4 2 247.99 215.88 10.88 o -8 4 2 624.36 700.90 30.82 o -6 4 2 57.43 47.82 7.26 o -4 4 2 1761.96 1993.97 59.67 o -2 4 2 1319.95 1453.36 97.63 o 0 4 2 567.61 747.52 19.92 o 2 4 2 706.89 576.79 31.06 o 4 4 2 1141.01 1100.96 49.57 o 6 4 2 173.28 194.13 8.94 o 8 4 2 950.95 931.03 40.97 o 10 4 2 460.16 508.43 16.70 o 12 4 2 300.07 315.51 22.90 o 14 4 2 57.77 49.54 7.48 o 16 4 2 489.01 488.90 30.36 o 18 4 2 72.28 67.88 7.67 o -19 5 2 1207.72 1071.70 97.14 o -17 5 2 7.28 2.86 8.10 o -15 5 2 474.14 481.47 15.07 o -13 5 2 130.98 110.52 28.19 o -11 5 2 230.66 250.84 8.69 o -9 5 2 1117.51 1086.74 48.34 o -7 5 2 152.34 155.44 7.86 o -5 5 2 487.79 463.55 15.21 o -3 5 2 93.74 87.50 7.85 o -1 5 2 1265.58 1342.99 47.89 o 1 5 2 304.63 410.11 17.68 o 3 5 2 534.44 502.73 12.61 o 5 5 2 33.23 23.93 7.54 o 7 5 2 641.45 707.35 60.59 o 9 5 2 76.07 82.31 7.94 o 11 5 2 13.46 24.32 7.47 o 13 5 2 88.23 83.05 10.24 o 15 5 2 457.66 397.16 60.74 o 17 5 2 104.60 113.66 9.85 o -16 6 2 241.55 220.14 14.79 o -14 6 2 307.80 299.84 37.33 o -12 6 2 266.54 242.51 31.12 o -10 6 2 642.78 653.09 74.04 o -8 6 2 1317.04 1427.42 48.67 o -6 6 2 324.79 354.14 12.31 o -4 6 2 66.77 82.27 8.49 o -2 6 2 45.20 37.66 7.34 o 0 6 2 72.97 63.82 7.83 o 2 6 2 269.66 358.30 39.27 o 4 6 2 66.26 55.45 9.15 o 6 6 2 129.26 139.60 10.14 o 8 6 2 510.63 453.70 35.59 o 10 6 2 145.59 130.28 11.57 o 12 6 2 35.83 36.22 7.37 o 14 6 2 571.00 657.86 14.56 o 16 6 2 48.47 46.80 8.43 o -15 7 2 13.57 25.02 9.32 o -13 7 2 306.05 274.46 40.91 o -11 7 2 670.03 686.33 77.11 o -9 7 2 68.05 73.74 7.42 o -7 7 2 78.36 100.01 7.40 o -5 7 2 97.96 95.54 8.68 o -3 7 2 771.43 733.22 59.63 o -1 7 2 760.01 899.00 17.34 o 1 7 2 10.63 13.09 6.77 o 3 7 2 103.98 113.38 8.13 o 5 7 2 385.11 373.58 34.98 o 7 7 2 16.99 25.10 7.24 o 9 7 2 61.88 96.88 7.44 o 11 7 2 282.88 259.84 19.81 o 13 7 2 0.11 8.03 8.34 o -12 8 2 110.77 119.61 13.59 o -10 8 2 490.59 492.54 47.97 o -8 8 2 571.45 549.25 44.57 o -6 8 2 74.30 76.10 8.05 o -4 8 2 108.35 91.49 8.28 o -2 8 2 227.83 257.66 13.94 o 0 8 2 70.17 85.38 7.43 o 2 8 2 41.35 48.77 7.77 o 4 8 2 80.55 99.40 13.71 o 6 8 2 75.23 97.19 7.97 o 8 8 2 79.38 92.40 8.21 o 10 8 2 8.03 22.91 7.70 o -7 9 2 728.23 618.21 41.13 o -5 9 2 288.63 245.33 29.26 o -3 9 2 211.70 208.41 10.46 o -1 9 2 12.09 20.94 8.07 o 1 9 2 52.49 55.49 8.81 o 3 9 2 24.72 20.41 7.79 o 5 9 2 285.28 248.22 28.76 o -23 1 3 50.00 55.01 11.28 o -21 1 3 5.51 15.19 7.24 o -19 1 3 1314.64 1471.15 42.14 o -17 1 3 860.71 909.86 35.27 o -15 1 3 287.96 345.01 12.42 o -13 1 3 468.47 424.84 12.46 o -11 1 3 468.09 543.47 33.83 o -9 1 3 258.16 223.84 8.58 o -7 1 3 3126.08 2896.33 82.40 o -5 1 3 156.12 162.16 10.25 o -3 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