#------------------------------------------------------------------------------ #$Date: 2012-02-14 12:59:18 +0200 (Tue, 14 Feb 2012) $ #$Revision: 34292 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/33/2233332.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_2233332_Fobs loop_ _publ_author_name 'Gueddar, Hicham' 'Bouhfid, Rachid' 'Guessous, Ahmed Radouane' 'Essassi, El Mokhtar' 'Ng, Seik Weng' _publ_section_title ; Ethyl 2-(2-amino-5-methyl-1,2,4-triazolo[1,5-a]pyrimidin-7-yl)acetate ; _journal_coeditor_code XU5412 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o239 _journal_volume 68 _journal_year 2012 _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 124.574 _cell_angle_gamma 90.000 _cell_length_a 22.9635 _cell_length_b 7.7447 _cell_length_c 14.7017 _exptl_crystal_F_000 992.00 _reflns_d_resolution_high 0.6241 _[local]_cod_data_source_file xu5412Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 463.25 _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 34.57 11.88 4.64 o 6 0 0 2151.97 1692.89 25.17 o 8 0 0 5470.27 6004.44 77.88 o 10 0 0 3648.62 3425.03 44.44 o 12 0 0 1141.52 1254.90 25.56 o 14 0 0 15.79 37.13 11.32 o 16 0 0 34.50 32.78 12.62 o 18 0 0 22902.34 21508.54 377.34 o 20 0 0 659.69 543.74 47.02 o 22 0 0 9.50 17.23 19.21 o 24 0 0 3.63 14.26 21.51 o 26 0 0 349.31 383.92 49.95 o 28 0 0 226.49 223.35 62.39 o 30 0 0 871.73 824.46 101.74 o 1 1 0 8367.08 7820.04 308.12 o 3 1 0 1571.15 1441.16 16.58 o 5 1 0 1033.57 1080.25 15.42 o 7 1 0 2444.51 2733.24 26.10 o 9 1 0 1176.69 1289.94 16.99 o 11 1 0 1777.24 2107.97 25.23 o 13 1 0 1029.12 1117.29 17.79 o 15 1 0 529.88 543.77 14.25 o 17 1 0 520.08 520.43 16.59 o 19 1 0 1087.31 1049.79 27.65 o 21 1 0 257.91 251.37 24.77 o 23 1 0 53.23 4.77 16.79 o 25 1 0 23.05 21.97 17.74 o 27 1 0 62.54 28.95 16.58 o 29 1 0 300.27 250.56 51.20 o 0 2 0 2.22 -2.94 10.33 o 2 2 0 34210.44 34306.80 628.02 o 4 2 0 8823.56 8939.38 96.73 o 6 2 0 5053.50 5018.36 55.46 o 8 2 0 1922.92 2226.95 34.34 o 10 2 0 2153.51 2273.04 28.62 o 12 2 0 674.32 607.15 13.33 o 14 2 0 329.91 324.01 12.66 o 16 2 0 906.98 863.75 23.28 o 18 2 0 49.84 60.88 11.20 o 20 2 0 391.89 395.04 19.25 o 22 2 0 97.69 74.00 15.99 o 24 2 0 237.28 182.90 33.61 o 26 2 0 91.07 128.30 32.09 o 28 2 0 110.38 86.94 48.86 o 1 3 0 11878.69 12491.45 189.27 o 3 3 0 42.18 77.98 7.67 o 5 3 0 4792.08 4917.13 70.88 o 7 3 0 1556.26 1575.10 25.25 o 9 3 0 47.60 54.69 7.65 o 11 3 0 179.10 223.54 12.52 o 13 3 0 30.15 29.60 10.35 o 15 3 0 34.64 58.57 11.41 o 17 3 0 481.57 448.29 23.07 o 19 3 0 123.73 125.91 25.10 o 21 3 0 1.64 6.86 13.32 o 23 3 0 156.22 128.90 22.59 o 25 3 0 132.14 97.74 34.94 o 27 3 0 37.70 -24.69 29.47 o 29 3 0 12.63 -23.55 26.76 o 0 4 0 6752.74 7168.77 216.85 o 2 4 0 2312.50 2685.56 51.54 o 4 4 0 37.09 61.29 10.47 o 6 4 0 69.47 71.67 8.12 o 8 4 0 20.93 24.92 8.55 o 10 4 0 182.41 164.73 10.39 o 12 4 0 1.66 -4.81 9.53 o 14 4 0 142.01 134.84 13.13 o 16 4 0 75.87 60.63 12.37 o 18 4 0 1036.14 904.22 30.53 o 20 4 0 104.19 112.28 19.24 o 22 4 0 1.31 7.10 16.53 o 24 4 0 4.66 5.49 18.48 o 26 4 0 8.99 43.08 30.30 o 28 4 0 265.92 212.98 71.70 o 1 5 0 264.14 239.06 45.09 o 3 5 0 338.26 384.27 16.91 o 5 5 0 1540.73 1546.94 37.60 o 7 5 0 8995.22 9067.86 203.07 o 9 5 0 3784.43 3359.22 78.09 o 11 5 0 1477.12 1471.86 40.18 o 13 5 0 895.51 799.59 32.20 o 15 5 0 1544.54 1420.82 45.70 o 17 5 0 574.93 533.57 24.04 o 19 5 0 1.89 -5.95 11.90 o 21 5 0 2.49 7.17 14.61 o 23 5 0 147.17 140.53 22.55 o 25 5 0 594.02 619.33 58.82 o 27 5 0 1050.93 1071.75 77.04 o 0 6 0 936.78 897.80 49.70 o 2 6 0 3522.92 3286.90 121.11 o 4 6 0 327.42 432.69 28.42 o 6 6 0 719.05 649.84 33.40 o 8 6 0 8149.46 7339.45 173.71 o 10 6 0 7556.84 7506.66 181.10 o 12 6 0 2.62 9.46 18.04 o 14 6 0 1.48 21.09 13.65 o 16 6 0 98.49 158.20 20.45 o 18 6 0 37.03 25.75 18.64 o 20 6 0 858.21 869.74 41.84 o 22 6 0 10.05 6.37 24.27 o 24 6 0 231.51 259.60 36.71 o 26 6 0 764.57 804.94 47.41 o 1 7 0 1719.70 1479.48 50.75 o 3 7 0 953.19 836.76 38.21 o 5 7 0 1322.51 1203.37 46.41 o 7 7 0 208.09 193.92 23.38 o 9 7 0 134.16 113.98 21.86 o 11 7 0 65.66 45.04 21.10 o 13 7 0 310.33 268.82 49.28 o 15 7 0 16.69 38.62 57.36 o 17 7 0 677.21 696.70 54.32 o 19 7 0 119.54 195.68 63.23 o 21 7 0 258.00 379.92 48.72 o 23 7 0 394.95 338.11 57.46 o 0 8 0 1465.91 1500.32 78.22 o 2 8 0 366.43 316.80 27.21 o 4 8 0 0.01 -8.99 16.27 o 6 8 0 41.48 42.71 23.91 o 8 8 0 38.69 59.09 20.59 o 10 8 0 112.51 70.62 22.71 o 12 8 0 61.39 71.16 37.22 o 14 8 0 6.66 8.04 22.34 o 16 8 0 122.65 109.85 32.10 o 18 8 0 81.36 109.13 32.12 o 20 8 0 92.48 59.50 32.59 o 22 8 0 6.16 16.71 29.97 o 1 9 0 90.60 86.34 22.60 o 3 9 0 43.55 53.63 24.54 o 5 9 0 11.09 39.52 20.05 o 7 9 0 721.26 718.73 52.95 o 9 9 0 653.88 679.32 134.74 o 11 9 0 172.90 195.14 44.67 o 13 9 0 17.24 25.67 37.02 o 15 9 0 107.78 131.65 32.50 o 17 9 0 29.53 27.50 28.32 o 19 9 0 12.41 -37.91 39.01 o 0 10 0 986.42 960.30 72.77 o 2 10 0 833.04 838.75 58.09 o 4 10 0 1.84 -16.98 43.41 o 6 10 0 78.04 80.65 25.59 o 8 10 0 8.06 13.88 22.56 o 10 10 0 116.17 142.51 30.18 o 12 10 0 41.04 -11.18 23.91 o 14 10 0 65.50 81.45 30.28 o 16 10 0 396.29 487.07 49.65 o 1 11 0 1273.26 1339.17 104.54 o 3 11 0 1031.33 1117.94 58.09 o 5 11 0 98.42 88.30 27.47 o 7 11 0 80.23 95.97 28.81 o 9 11 0 141.67 194.36 32.94 o 11 11 0 0.48 2.28 43.94 o 13 11 0 271.09 306.80 40.81 o 0 12 0 970.21 862.78 77.18 o 2 12 0 4.37 2.76 25.44 o 4 12 0 46.67 32.64 25.59 o 6 12 0 74.81 96.68 39.74 o -29 1 1 20.93 22.87 31.68 o -27 1 1 634.22 616.44 42.22 o -25 1 1 6.69 -11.99 15.37 o -23 1 1 0.12 -13.73 13.73 o -21 1 1 38.31 52.03 14.07 o -19 1 1 1368.32 1339.54 31.68 o -17 1 1 132.63 131.37 11.30 o -15 1 1 614.30 576.85 16.12 o -13 1 1 650.51 701.00 12.68 o -11 1 1 302.87 249.38 10.04 o -9 1 1 189.51 261.79 7.87 o -7 1 1 1.13 7.30 4.59 o -5 1 1 1960.38 1950.39 27.66 o -3 1 1 536.59 666.94 11.28 o -1 1 1 1502.40 1368.42 16.33 o 1 1 1 82.77 52.73 2.57 o 3 1 1 15121.06 15279.48 120.82 o 5 1 1 4285.07 4386.76 40.52 o 7 1 1 228.59 238.69 7.66 o 9 1 1 603.93 577.43 11.43 o 11 1 1 2421.18 2495.70 27.76 o 13 1 1 1241.66 1161.24 19.75 o 15 1 1 1371.44 1302.67 26.15 o 17 1 1 1262.46 1208.14 23.92 o 19 1 1 15.80 13.07 13.45 o 21 1 1 131.34 104.46 17.03 o 23 1 1 55.02 31.08 25.12 o 25 1 1 2.57 15.96 17.91 o 27 1 1 49.20 63.53 17.98 o 29 1 1 48.89 61.49 46.03 o -30 2 1 0.02 35.22 23.79 o -28 2 1 18.07 -17.81 23.56 o -26 2 1 371.91 398.27 64.90 o -24 2 1 36.62 38.15 23.01 o -22 2 1 0.06 7.26 15.13 o -20 2 1 603.46 613.57 23.36 o -18 2 1 69.12 68.07 10.37 o -16 2 1 244.64 231.65 13.93 o -14 2 1 165.76 191.05 10.09 o -12 2 1 2994.04 3162.69 39.06 o -10 2 1 1877.71 2102.03 29.80 o -8 2 1 842.87 974.30 22.67 o -6 2 1 248.07 272.96 8.19 o -4 2 1 8680.92 8431.03 98.09 o -2 2 1 22668.14 21566.52 342.86 o 0 2 1 151.67 208.07 36.97 o 2 2 1 2725.66 2472.92 52.22 o 4 2 1 0.65 -1.01 4.20 o 6 2 1 2268.35 2787.14 30.95 o 8 2 1 6557.78 7267.77 76.39 o 10 2 1 216.65 257.84 9.87 o 12 2 1 417.98 437.52 13.42 o 14 2 1 2030.16 1881.83 31.08 o 16 2 1 86.82 73.65 11.76 o 18 2 1 224.74 254.02 15.16 o 20 2 1 374.80 368.78 35.25 o 22 2 1 226.66 250.78 26.64 o 24 2 1 629.85 676.39 46.45 o 26 2 1 144.81 73.45 39.69 o 28 2 1 353.39 262.86 79.06 o -29 3 1 0.45 -14.48 27.85 o -27 3 1 21.35 6.63 26.79 o -25 3 1 1823.21 1892.09 62.34 o -23 3 1 315.91 289.73 37.89 o -21 3 1 0.60 -0.18 12.04 o -19 3 1 1093.45 982.32 35.05 o -17 3 1 4281.24 3994.81 61.95 o -15 3 1 1019.37 1039.43 25.90 o -13 3 1 0.01 -6.84 9.09 o -11 3 1 4204.55 4277.07 58.43 o -9 3 1 92.49 115.53 8.24 o -7 3 1 5410.66 5565.09 71.38 o -5 3 1 2174.08 2311.60 42.62 o -3 3 1 7742.49 8361.42 218.70 o -1 3 1 4099.20 4202.97 94.25 o 1 3 1 4555.96 4977.89 139.94 o 3 3 1 1201.58 1296.26 35.00 o 5 3 1 1050.40 1044.23 21.32 o 7 3 1 8493.56 9530.45 114.78 o 9 3 1 700.19 722.45 16.86 o 11 3 1 1261.39 1283.14 26.84 o 13 3 1 2313.41 2534.35 41.36 o 15 3 1 6841.52 6173.29 85.49 o 17 3 1 411.56 326.55 20.79 o 19 3 1 22.54 24.96 15.44 o 21 3 1 40.59 52.99 15.50 o 23 3 1 67.31 65.47 28.85 o 25 3 1 478.67 351.80 90.09 o 27 3 1 49.07 81.37 32.47 o -28 4 1 602.42 558.88 115.92 o -26 4 1 4.79 27.38 24.39 o -24 4 1 121.53 97.64 21.64 o -22 4 1 1265.52 1304.90 43.98 o -20 4 1 1007.57 907.36 35.27 o -18 4 1 5.68 17.19 12.55 o -16 4 1 1037.51 968.61 27.47 o -14 4 1 13.82 13.45 10.28 o -12 4 1 306.99 377.65 15.24 o -10 4 1 129.29 130.85 9.85 o -8 4 1 746.21 812.48 18.97 o -6 4 1 7043.06 7535.76 103.41 o -4 4 1 8433.79 9048.50 273.89 o -2 4 1 3338.58 3801.97 127.51 o 0 4 1 1585.69 1915.30 38.72 o 2 4 1 1240.98 1498.67 42.48 o 4 4 1 1460.28 1414.35 54.37 o 6 4 1 35.11 8.90 8.39 o 8 4 1 1650.16 1677.17 39.10 o 10 4 1 4222.02 4246.10 76.15 o 12 4 1 1509.84 1476.55 30.36 o 14 4 1 468.72 341.90 21.79 o 16 4 1 426.81 361.46 19.10 o 18 4 1 205.80 230.69 21.15 o 20 4 1 271.96 328.83 27.48 o 22 4 1 70.59 84.52 19.99 o 24 4 1 3.74 12.42 18.74 o 26 4 1 728.94 682.41 54.53 o -27 5 1 623.00 663.61 38.66 o -25 5 1 72.57 48.41 16.27 o -23 5 1 11.90 2.73 24.08 o -21 5 1 14.49 25.87 16.33 o -19 5 1 342.58 363.58 21.17 o -17 5 1 174.46 176.32 18.71 o -15 5 1 218.86 211.98 25.81 o -13 5 1 15.15 32.31 14.49 o -11 5 1 18.24 2.85 12.55 o -9 5 1 246.34 213.57 15.19 o -7 5 1 209.72 250.29 14.05 o -5 5 1 9.86 -3.62 8.31 o -3 5 1 16.07 22.68 6.42 o -1 5 1 10.88 5.08 6.98 o 1 5 1 151.64 163.83 15.53 o 3 5 1 6.76 -11.19 11.19 o 5 5 1 1027.44 1041.80 45.51 o 7 5 1 120.85 93.63 31.98 o 9 5 1 0.01 4.17 15.69 o 11 5 1 312.54 258.54 20.13 o 13 5 1 200.10 224.41 20.77 o 15 5 1 224.59 257.24 23.87 o 17 5 1 198.83 179.14 23.81 o 19 5 1 13.21 3.82 18.97 o 21 5 1 5.38 -1.70 23.49 o 23 5 1 44.08 2.71 25.11 o 25 5 1 103.79 118.63 27.86 o -26 6 1 410.38 393.38 37.13 o -24 6 1 25.88 47.36 27.31 o -22 6 1 141.16 76.67 24.63 o -20 6 1 744.41 778.11 58.36 o -18 6 1 0.77 17.78 17.30 o -16 6 1 52.25 32.78 16.13 o -14 6 1 6.06 16.79 13.89 o -12 6 1 184.94 205.78 24.98 o -10 6 1 1028.69 925.15 41.36 o -8 6 1 298.72 320.02 23.82 o -6 6 1 137.93 115.12 16.96 o -4 6 1 5.20 2.23 9.24 o -2 6 1 677.50 738.20 24.48 o 0 6 1 161.14 132.38 26.21 o 2 6 1 537.96 488.73 31.46 o 4 6 1 6.24 12.64 15.44 o 6 6 1 168.58 181.95 22.50 o 8 6 1 2058.69 1833.17 89.03 o 10 6 1 203.60 179.70 63.02 o 12 6 1 472.13 468.10 37.58 o 14 6 1 27.53 14.75 19.41 o 16 6 1 94.09 62.25 36.17 o 18 6 1 75.76 90.63 21.67 o 20 6 1 157.82 188.82 26.38 o 22 6 1 213.93 247.13 31.21 o 24 6 1 7.76 23.02 24.39 o -25 7 1 15.89 39.25 35.43 o -23 7 1 256.10 301.84 33.57 o -21 7 1 19.68 18.03 21.22 o -19 7 1 125.24 147.01 34.04 o -17 7 1 11.71 9.90 22.91 o -15 7 1 37.41 34.12 47.50 o -13 7 1 53.48 74.03 21.76 o -11 7 1 0.51 9.27 17.97 o -9 7 1 121.48 123.68 20.01 o -7 7 1 54.49 59.29 17.07 o -5 7 1 864.68 773.71 35.42 o -3 7 1 12.38 -7.02 12.76 o -1 7 1 0.21 5.89 25.59 o 1 7 1 36.77 19.32 15.41 o 3 7 1 0.06 8.97 15.77 o 5 7 1 681.68 718.57 37.53 o 7 7 1 370.17 332.45 41.42 o 9 7 1 250.52 229.02 28.23 o 11 7 1 172.83 198.40 28.60 o 13 7 1 77.71 75.66 54.63 o 15 7 1 341.83 475.24 46.35 o 17 7 1 158.78 140.78 34.04 o 19 7 1 30.88 64.95 51.38 o 21 7 1 3.70 -12.91 38.80 o 23 7 1 3.46 57.38 35.61 o -22 8 1 17.71 47.70 31.55 o -20 8 1 35.52 -13.62 27.14 o -18 8 1 1.48 -17.43 24.29 o -16 8 1 123.99 181.47 33.86 o -14 8 1 1.11 22.34 30.30 o -12 8 1 79.67 88.69 23.66 o -10 8 1 836.83 836.58 152.88 o -8 8 1 971.17 898.08 43.38 o -6 8 1 40.39 34.54 17.14 o -4 8 1 1179.79 924.54 42.28 o -2 8 1 118.61 185.64 23.46 o 0 8 1 1490.78 1407.74 53.18 o 2 8 1 234.79 215.12 24.69 o 4 8 1 3.63 -14.42 16.45 o 6 8 1 192.08 237.57 27.50 o 8 8 1 108.58 115.86 24.56 o 10 8 1 1069.80 1121.45 66.17 o 12 8 1 7.58 4.21 37.12 o 14 8 1 867.31 936.40 72.46 o 16 8 1 136.68 146.39 51.70 o 18 8 1 925.39 1058.23 68.59 o 20 8 1 13.38 -26.66 26.66 o 22 8 1 127.01 114.64 85.77 o -21 9 1 4.35 7.29 30.17 o -19 9 1 518.38 527.89 51.07 o -17 9 1 834.92 864.34 158.34 o -15 9 1 2.77 23.68 26.30 o -13 9 1 170.74 127.78 29.04 o -11 9 1 613.75 595.14 41.32 o -9 9 1 48.19 35.75 22.33 o -7 9 1 276.04 258.05 28.44 o -5 9 1 97.70 100.11 37.22 o -3 9 1 225.93 169.26 32.61 o -1 9 1 136.68 113.22 23.30 o 1 9 1 114.25 124.77 23.76 o 3 9 1 231.84 236.89 27.91 o 5 9 1 216.49 288.56 30.58 o 7 9 1 884.88 990.51 51.98 o 9 9 1 16.92 11.46 24.12 o 11 9 1 1119.41 1059.04 58.84 o 13 9 1 560.26 616.81 49.16 o 15 9 1 329.39 341.37 54.21 o 17 9 1 103.60 142.69 37.78 o 19 9 1 39.05 99.04 35.52 o -18 10 1 49.77 32.56 30.24 o -16 10 1 3.42 30.43 28.24 o -14 10 1 194.62 220.56 65.64 o -12 10 1 1579.64 1611.85 71.29 o -10 10 1 13.70 2.57 22.50 o -8 10 1 185.83 251.26 48.24 o -6 10 1 0.20 19.37 22.04 o -4 10 1 16.23 17.59 21.31 o -2 10 1 486.15 529.06 39.39 o 0 10 1 1.63 12.39 21.86 o 2 10 1 89.24 85.66 26.14 o 4 10 1 646.92 711.10 64.38 o 6 10 1 1156.99 1174.23 82.00 o 8 10 1 7.84 -2.70 30.93 o 10 10 1 331.21 345.18 39.50 o 12 10 1 36.09 65.34 28.68 o 14 10 1 20.12 -11.97 28.00 o 16 10 1 282.60 413.61 110.42 o -13 11 1 83.27 137.99 32.59 o -11 11 1 0.37 -18.48 23.29 o -9 11 1 43.31 45.13 24.78 o -7 11 1 5.97 14.07 24.69 o -5 11 1 339.52 333.53 40.16 o -3 11 1 2.70 -10.17 22.42 o -1 11 1 0.25 4.81 22.61 o 1 11 1 28.97 -8.13 24.02 o 3 11 1 69.18 73.75 27.26 o 5 11 1 138.50 176.10 37.33 o 7 11 1 0.02 20.26 24.84 o 9 11 1 17.71 -9.36 23.88 o 11 11 1 19.61 32.65 31.35 o -8 12 1 2.66 16.34 34.50 o -6 12 1 4.84 -0.98 24.36 o -4 12 1 12.39 -2.00 23.97 o -2 12 1 62.67 79.38 29.74 o 0 12 1 79.83 59.14 39.01 o 2 12 1 8.10 -18.10 24.47 o 4 12 1 52.21 39.37 27.46 o 6 12 1 10.41 12.07 26.55 o -30 0 2 133.88 153.23 31.21 o -28 0 2 19.31 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