#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/01/2230148.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_2230148_Fobs loop_ _publ_author_name 'Dolzhenko, Anton V.' 'Tan, Geok Kheng' 'Koh, Lip Lin' 'Dolzhenko, Anna V.' 'Chui, Wai Keung' _publ_section_title ; 7-(4-Fluorobenzylamino)-2-phenyl-1,2,4-triazolo[1,5-a][1,3,5]triazin-5-amine methanol disolvate ; _journal_coeditor_code SJ5125 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1183 _journal_page_last o1184 _journal_volume 67 _journal_year 2011 _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 104.380 _cell_angle_gamma 90.000 _cell_length_a 27.5159 _cell_length_b 7.0091 _cell_length_c 20.7777 _exptl_crystal_F_000 1680.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file sj5125Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A399 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 468.79 _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 26530.79 29052.20 1168.23 o 6 0 0 34.47 66.14 38.13 o 8 0 0 5940.35 4998.46 196.41 o 10 0 0 51739.60 57173.16 947.99 o 12 0 0 204.80 347.56 56.36 o 14 0 0 10151.91 12709.66 382.97 o 16 0 0 7465.77 6923.67 213.59 o 18 0 0 3980.46 4032.58 590.79 o 20 0 0 4891.52 4760.32 279.38 o 22 0 0 18435.18 17780.92 432.36 o 24 0 0 9914.69 8428.97 497.32 o 26 0 0 88.67 206.91 158.69 o 28 0 0 318.60 300.78 179.95 o 30 0 0 2.37 134.57 164.65 o 32 0 0 205.74 237.77 171.39 o 1 1 0 456.28 516.64 33.36 o 3 1 0 15232.29 16152.69 237.22 o 5 1 0 5300.04 5410.00 94.48 o 7 1 0 25012.36 24591.75 276.38 o 9 1 0 591.92 554.94 38.46 o 11 1 0 3286.88 3220.24 135.23 o 13 1 0 1765.29 1799.64 63.86 o 15 1 0 1476.27 1659.92 63.83 o 17 1 0 268.43 378.34 43.99 o 19 1 0 335.24 375.15 45.02 o 21 1 0 934.38 1012.95 106.19 o 23 1 0 741.39 851.91 128.25 o 25 1 0 1168.25 1132.58 173.45 o 27 1 0 417.16 321.89 132.12 o 29 1 0 169.03 141.96 119.54 o 31 1 0 0.09 256.03 118.13 o 0 2 0 38187.65 42994.82 1046.23 o 2 2 0 38347.23 41824.56 727.96 o 4 2 0 5581.30 5538.38 135.67 o 6 2 0 18817.68 17929.33 293.74 o 8 2 0 626.48 692.62 55.05 o 10 2 0 2757.20 2557.09 106.12 o 12 2 0 474.16 566.33 59.89 o 14 2 0 823.18 940.16 47.46 o 16 2 0 55.22 131.79 25.69 o 18 2 0 0.29 76.33 49.75 o 20 2 0 376.19 508.44 71.96 o 22 2 0 1091.93 1117.36 101.98 o 24 2 0 5168.08 4421.04 188.56 o 26 2 0 277.81 338.92 83.06 o 28 2 0 78.82 141.11 115.73 o 30 2 0 19.26 367.83 131.55 o 1 3 0 2336.90 2199.09 88.02 o 3 3 0 12193.41 12374.15 371.04 o 5 3 0 1027.12 1262.60 82.87 o 7 3 0 6688.62 6493.89 146.65 o 9 3 0 925.68 1010.12 72.74 o 11 3 0 5291.89 5142.50 157.37 o 13 3 0 2164.04 1839.37 188.93 o 15 3 0 2549.72 2324.43 112.07 o 17 3 0 7091.33 6448.58 177.97 o 19 3 0 661.06 747.26 84.52 o 21 3 0 3850.27 3350.35 142.08 o 23 3 0 5824.75 5419.15 248.50 o 25 3 0 3384.85 3249.24 151.62 o 27 3 0 24.85 187.80 68.75 o 29 3 0 212.61 437.43 127.74 o 0 4 0 47511.31 50786.95 874.89 o 2 4 0 13900.93 13701.28 235.18 o 4 4 0 9197.92 9462.30 227.39 o 6 4 0 0.74 45.05 45.48 o 8 4 0 1105.32 1167.71 83.39 o 10 4 0 48.43 83.07 47.79 o 12 4 0 780.25 753.48 79.03 o 14 4 0 7374.85 6083.91 193.20 o 16 4 0 189.79 229.85 61.40 o 18 4 0 1017.68 1004.53 111.58 o 20 4 0 332.42 349.00 71.96 o 22 4 0 3270.03 3232.94 174.33 o 24 4 0 1383.25 1565.92 118.86 o 26 4 0 199.52 252.03 71.02 o 28 4 0 110.27 359.40 73.24 o 1 5 0 1419.65 1308.61 72.72 o 3 5 0 735.25 821.45 175.83 o 5 5 0 374.44 436.86 72.71 o 7 5 0 884.69 1044.13 93.53 o 9 5 0 0.06 47.63 52.66 o 11 5 0 97.10 109.89 53.03 o 13 5 0 383.27 315.08 67.18 o 15 5 0 6.83 56.42 51.15 o 17 5 0 525.30 380.55 71.00 o 19 5 0 4.53 55.26 43.71 o 21 5 0 1371.69 1374.87 126.73 o 23 5 0 111.92 1.83 136.26 o 25 5 0 10.89 182.43 82.88 o 0 6 0 21617.30 20407.32 405.87 o 2 6 0 7343.17 6799.80 168.20 o 4 6 0 2600.43 2664.61 126.09 o 6 6 0 4.47 70.90 47.96 o 8 6 0 4.25 70.92 43.98 o 10 6 0 1371.65 1263.45 88.79 o 12 6 0 445.93 455.28 87.88 o 14 6 0 922.68 926.68 109.94 o 16 6 0 844.83 1008.76 115.16 o 18 6 0 2.64 110.18 58.10 o 20 6 0 2395.10 2875.67 265.51 o 22 6 0 1026.40 970.65 145.97 o 1 7 0 2.33 124.28 63.29 o 3 7 0 887.62 1035.61 100.59 o 5 7 0 16.56 35.66 45.51 o 7 7 0 649.02 651.86 85.67 o 9 7 0 444.24 561.57 77.64 o 11 7 0 226.06 319.74 84.78 o 13 7 0 70.55 119.13 90.91 o 15 7 0 425.08 569.88 193.24 o 17 7 0 312.76 519.94 148.44 o 19 7 0 676.70 694.48 122.42 o 0 8 0 463.63 328.00 172.69 o 2 8 0 9.88 -40.39 80.79 o 4 8 0 0.95 51.61 86.40 o 6 8 0 187.00 270.49 86.98 o 8 8 0 251.59 328.80 116.05 o 10 8 0 89.81 58.03 98.79 o 12 8 0 1.51 111.46 79.91 o -31 1 1 167.38 374.68 124.97 o -29 1 1 582.40 666.00 147.27 o -27 1 1 1467.07 1277.36 185.05 o -25 1 1 1099.42 1161.50 231.42 o -23 1 1 2554.01 2588.42 141.74 o -21 1 1 2891.75 2992.27 145.11 o -19 1 1 578.78 675.88 105.63 o -17 1 1 11.86 83.22 42.40 o -15 1 1 2.10 41.43 34.30 o -13 1 1 857.19 930.14 45.59 o -11 1 1 255.43 242.75 38.74 o -9 1 1 1128.89 1030.46 32.01 o -7 1 1 21434.57 20372.04 275.67 o -5 1 1 470.65 402.61 56.85 o -3 1 1 5347.66 5371.08 111.19 o -1 1 1 23196.47 25596.54 266.98 o 1 1 1 22378.40 25011.76 344.85 o 3 1 1 16145.36 16184.36 182.85 o 5 1 1 60.69 70.74 19.46 o 7 1 1 451.24 477.68 35.19 o 9 1 1 3506.66 3577.32 79.65 o 11 1 1 1185.20 1429.70 58.60 o 13 1 1 10812.93 10681.58 168.68 o 15 1 1 1011.45 942.42 59.88 o 17 1 1 17.85 114.98 35.51 o 19 1 1 7.16 97.34 30.69 o 21 1 1 2579.73 2638.88 146.21 o 23 1 1 8785.25 7936.11 247.32 o 25 1 1 165.43 184.23 53.78 o 27 1 1 600.05 281.94 127.66 o 29 1 1 25.85 50.02 109.52 o 31 1 1 373.22 593.38 139.35 o -32 2 1 28.48 278.93 204.97 o -30 2 1 759.97 680.58 152.17 o -28 2 1 1169.39 1093.16 176.90 o -26 2 1 1690.77 1629.72 145.98 o -24 2 1 13683.86 12382.64 503.71 o -22 2 1 2475.90 2328.61 131.49 o -20 2 1 865.61 875.57 91.04 o -18 2 1 5538.21 5452.14 159.93 o -16 2 1 6900.08 6573.56 168.43 o -14 2 1 3214.58 3223.89 112.67 o -12 2 1 2750.58 2863.47 102.52 o -10 2 1 61.14 25.04 34.70 o -8 2 1 585.87 612.52 61.98 o -6 2 1 8297.35 7920.69 229.53 o -4 2 1 48152.69 51673.88 889.76 o -2 2 1 219766.72 255786.27 3125.24 o 0 2 1 189574.97 214715.48 2712.73 o 2 2 1 125.45 212.57 57.40 o 4 2 1 2331.17 2049.13 102.55 o 6 2 1 1458.37 1336.93 64.76 o 8 2 1 6536.59 6603.65 138.19 o 10 2 1 2509.01 2514.73 77.07 o 12 2 1 2428.68 2515.18 74.48 o 14 2 1 4044.17 4021.47 111.07 o 16 2 1 0.00 38.86 34.95 o 18 2 1 272.69 395.64 39.20 o 20 2 1 3878.60 3442.53 133.51 o 22 2 1 6628.66 5981.36 217.36 o 24 2 1 356.44 439.61 88.21 o 26 2 1 176.05 332.35 81.26 o 28 2 1 69.99 36.09 103.08 o 30 2 1 1.00 23.71 104.62 o -31 3 1 56.55 301.57 111.25 o -29 3 1 226.68 270.13 100.71 o -27 3 1 1.02 100.07 56.75 o -25 3 1 1029.33 1134.04 107.57 o -23 3 1 733.68 745.61 91.51 o -21 3 1 8316.29 7593.78 276.42 o -19 3 1 2109.52 2221.83 122.95 o -17 3 1 1052.18 879.30 85.95 o -15 3 1 224.83 200.57 56.82 o -13 3 1 20.28 -9.71 19.41 o -11 3 1 3444.48 2956.54 107.07 o -9 3 1 3302.12 3109.84 106.23 o -7 3 1 438.34 479.71 55.35 o -5 3 1 15.06 37.12 55.75 o -3 3 1 20533.27 21700.93 447.80 o -1 3 1 9568.88 9512.92 169.99 o 1 3 1 2879.68 2983.44 94.80 o 3 3 1 0.13 26.67 40.92 o 5 3 1 120.71 202.56 50.79 o 7 3 1 742.54 618.25 58.48 o 9 3 1 3107.05 2925.71 111.97 o 11 3 1 7.06 -18.71 48.93 o 13 3 1 810.25 909.31 75.18 o 15 3 1 51.30 10.21 40.98 o 17 3 1 1138.11 1128.35 92.85 o 19 3 1 1792.32 1615.93 111.70 o 21 3 1 791.02 670.96 86.07 o 23 3 1 39.66 11.04 76.98 o 25 3 1 28.11 166.22 67.21 o 27 3 1 74.66 283.96 75.15 o 29 3 1 208.20 717.74 232.19 o -28 4 1 14.46 214.59 163.40 o -26 4 1 5503.33 4989.10 181.29 o -24 4 1 1076.66 1137.23 106.42 o -22 4 1 1778.03 1828.42 128.41 o -20 4 1 26.46 41.62 53.81 o -18 4 1 2764.55 2529.91 156.88 o -16 4 1 2056.86 1725.12 162.50 o -14 4 1 328.82 356.64 66.88 o -12 4 1 2643.80 2570.47 116.73 o -10 4 1 187.94 244.19 53.32 o -8 4 1 7.13 49.56 40.67 o -6 4 1 5952.87 5720.25 172.66 o -4 4 1 9140.14 8419.34 414.99 o -2 4 1 46434.53 48868.54 794.42 o 0 4 1 8078.57 8427.91 154.43 o 2 4 1 29.58 73.81 45.95 o 4 4 1 967.84 810.95 86.64 o 6 4 1 3119.65 3139.92 128.33 o 8 4 1 2026.11 1882.23 97.59 o 10 4 1 3863.34 3541.59 122.00 o 12 4 1 84.55 49.98 37.87 o 14 4 1 1069.62 1134.11 92.56 o 16 4 1 3027.91 2714.30 126.49 o 18 4 1 307.67 348.01 77.70 o 20 4 1 1903.55 1761.69 119.49 o 22 4 1 302.65 446.74 70.89 o 24 4 1 57.36 94.06 108.98 o 26 4 1 82.39 278.11 96.11 o 28 4 1 1086.16 1348.15 131.59 o -27 5 1 770.84 929.12 146.19 o -25 5 1 1134.14 1323.90 209.31 o -23 5 1 227.99 369.36 127.32 o -21 5 1 1016.23 1056.05 136.38 o -19 5 1 1151.46 1221.43 108.14 o -17 5 1 11.26 27.90 51.57 o -15 5 1 1050.06 1039.61 115.98 o -13 5 1 2028.61 2135.44 142.44 o -11 5 1 326.26 422.32 63.31 o -9 5 1 104.56 127.11 51.35 o -7 5 1 1.27 10.52 43.96 o -5 5 1 0.07 44.41 38.97 o -3 5 1 3242.59 3166.73 133.63 o -1 5 1 305.01 333.38 49.92 o 1 5 1 588.40 529.55 57.32 o 3 5 1 1644.35 1813.85 129.41 o 5 5 1 859.53 865.32 89.96 o 7 5 1 57.83 144.96 50.90 o 9 5 1 178.25 175.09 54.28 o 11 5 1 13.44 9.11 49.77 o 13 5 1 476.56 465.54 71.43 o 15 5 1 1566.50 1512.71 107.43 o 17 5 1 7.68 32.59 39.26 o 19 5 1 307.79 325.53 72.85 o 21 5 1 724.43 764.47 127.95 o 23 5 1 1131.89 1425.02 176.41 o 25 5 1 127.58 158.01 103.07 o -22 6 1 81.19 241.79 98.53 o -20 6 1 236.31 311.92 72.09 o -18 6 1 250.84 377.23 77.48 o -16 6 1 20.95 75.34 68.66 o -14 6 1 832.15 975.94 109.54 o -12 6 1 125.76 209.44 64.56 o -10 6 1 2126.79 2008.15 117.15 o -8 6 1 1521.56 1441.87 112.07 o -6 6 1 0.27 71.16 46.77 o -4 6 1 2063.96 2099.64 115.01 o -2 6 1 594.78 599.51 67.42 o 0 6 1 11812.60 10557.62 189.96 o 2 6 1 497.58 589.64 80.62 o 4 6 1 1926.50 1936.43 127.21 o 6 6 1 1189.73 1330.61 116.64 o 8 6 1 166.16 235.33 69.45 o 10 6 1 413.03 510.57 86.84 o 12 6 1 528.99 562.97 91.23 o 14 6 1 484.18 506.49 112.00 o 16 6 1 1783.57 1659.38 139.48 o 18 6 1 148.49 80.91 94.64 o 20 6 1 811.23 1025.41 190.97 o 22 6 1 528.73 515.52 314.39 o -19 7 1 586.98 892.29 137.59 o -17 7 1 956.88 1133.24 123.89 o -15 7 1 23.33 95.99 63.11 o -13 7 1 124.18 213.52 79.40 o -11 7 1 64.31 189.73 65.54 o -9 7 1 411.19 506.57 73.23 o -7 7 1 1080.84 1242.33 111.28 o -5 7 1 76.92 69.72 69.99 o -3 7 1 1994.15 1714.45 187.34 o -1 7 1 1624.20 1480.44 142.12 o 1 7 1 88.38 46.32 56.95 o 3 7 1 52.65 99.78 57.56 o 5 7 1 1569.27 1770.52 149.54 o 7 7 1 404.08 647.83 83.66 o 9 7 1 1035.80 1264.11 127.77 o 11 7 1 225.88 392.14 85.41 o 13 7 1 1.06 -48.51 97.02 o 15 7 1 126.49 226.76 88.59 o 17 7 1 266.40 434.25 105.30 o -12 8 1 304.98 363.64 110.71 o -10 8 1 454.80 431.07 119.92 o -8 8 1 170.43 264.44 100.68 o -6 8 1 114.75 124.75 74.05 o -4 8 1 4817.67 3951.38 265.20 o -2 8 1 6457.74 5382.71 463.74 o 0 8 1 1936.56 1462.81 199.05 o 2 8 1 1247.09 1329.97 215.86 o 4 8 1 56.87 182.56 148.05 o 6 8 1 1.80 23.71 65.01 o 8 8 1 665.08 608.82 135.33 o 10 8 1 56.70 143.95 85.18 o 12 8 1 23.51 89.96 107.86 o -32 0 2 3996.79 3183.81 416.16 o -30 0 2 361.05 268.36 173.72 o -28 0 2 3668.31 3684.24 417.72 o -26 0 2 3289.31 3215.96 385.56 o -24 0 2 2942.43 2617.01 329.30 o -22 0 2 374.54 543.75 180.34 o -20 0 2 2678.67 2874.14 136.30 o -18 0 2 4748.23 5192.86 177.36 o -16 0 2 2723.81 3078.54 260.20 o -14 0 2 2640.09 2882.59 116.25 o -12 0 2 810.90 894.22 69.99 o -10 0 2 10.61 103.31 34.91 o -8 0 2 5812.88 5597.20 121.29 o -6 0 2 67384.80 71363.97 1382.92 o -4 0 2 27373.17 30102.63 494.01 o 0 0 2 101.85 116.39 18.55 o 4 0 2 44062.69 46036.10 746.01 o 6 0 2 8558.07 7988.73 190.48 o 8 0 2 848.47 1161.56 83.54 o 10 0 2 1553.25 2229.82 108.33 o 12 0 2 34824.44 36011.08 662.14 o 14 0 2 22185.96 23183.56 480.51 o 16 0 2 418.71 530.96 81.97 o 18 0 2 257.56 108.52 74.68 o 20 0 2 1526.48 1511.35 115.10 o 22 0 2 1084.79 1001.12 110.08 o 24 0 2 2899.07 2422.80 319.70 o 26 0 2 1326.00 1318.49 266.81 o 28 0 2 2987.00 2507.59 354.19 o 30 0 2 188.21 68.71 144.68 o 32 0 2 922.44 853.84 218.06 o -33 1 2 15.05 255.65 201.21 o -31 1 2 168.75 244.51 124.29 o -29 1 2 50.36 109.99 131.07 o -27 1 2 989.21 838.31 167.94 o -25 1 2 5.79 84.59 97.61 o -23 1 2 3560.24 3536.35 160.33 o -21 1 2 1728.97 1715.26 113.85 o -19 1 2 255.51 463.23 77.88 o -17 1 2 2.90 139.33 38.63 o -15 1 2 20.88 86.16 19.79 o -13 1 2 3246.32 3074.82 101.01 o -11 1 2 356.56 367.80 49.99 o -9 1 2 3731.90 3802.62 100.22 o -7 1 2 6055.27 5606.59 169.37 o -5 1 2 4839.23 4924.13 89.64 o -3 1 2 396.61 365.16 30.62 o -1 1 2 245.30 275.29 21.87 o 1 1 2 18919.64 20542.88 677.91 o 3 1 2 23217.86 24397.32 263.53 o 5 1 2 4851.56 4567.92 109.40 o 7 1 2 29031.84 28163.67 755.16 o 9 1 2 3217.09 3232.85 77.46 o 11 1 2 10719.10 11285.98 170.67 o 13 1 2 324.02 608.73 55.64 o 15 1 2 116.50 156.79 35.95 o 17 1 2 195.57 325.95 49.03 o 19 1 2 726.15 1051.59 73.52 o 21 1 2 3883.75 3661.89 163.12 o 23 1 2 218.74 303.27 99.90 o 25 1 2 463.40 631.42 140.45 o 27 1 2 205.65 207.49 118.80 o 29 1 2 425.20 591.33 144.84 o 31 1 2 76.11 102.61 109.64 o -32 2 2 246.26 625.17 143.00 o -30 2 2 1002.59 1088.86 162.68 o -28 2 2 948.62 888.80 154.61 o -26 2 2 109.46 190.73 61.17 o -24 2 2 93.71 135.92 62.64 o -22 2 2 353.91 392.47 71.27 o -20 2 2 1789.21 1925.70 114.24 o -18 2 2 1063.47 1106.89 90.58 o -16 2 2 139.35 151.65 48.75 o -14 2 2 338.60 303.57 53.53 o -12 2 2 1120.74 1177.80 78.37 o -10 2 2 4340.21 4027.98 90.26 o -8 2 2 9387.02 8565.76 148.52 o -6 2 2 2.54 -14.31 28.62 o -4 2 2 14690.07 15134.10 250.41 o -2 2 2 1153.25 1398.51 57.92 o 0 2 2 14023.47 14346.07 237.98 o 2 2 2 920.82 1003.79 68.16 o 4 2 2 3122.47 3052.73 129.23 o 6 2 2 1072.01 1004.27 57.44 o 8 2 2 476.43 526.16 50.39 o 10 2 2 429.22 519.76 62.01 o 12 2 2 8.02 14.88 23.77 o 14 2 2 425.12 476.17 44.74 o 16 2 2 219.84 235.16 37.60 o 18 2 2 2490.39 2537.49 86.14 o 20 2 2 5365.65 4692.72 189.70 o 22 2 2 30.57 66.58 81.91 o 24 2 2 0.40 115.59 69.70 o 26 2 2 3.83 178.40 71.59 o 28 2 2 14.29 145.33 114.75 o 30 2 2 489.90 913.90 163.42 o -31 3 2 2.72 221.23 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