#------------------------------------------------------------------------------ #$Date: 2010-06-08 21:54:03 +0300 (Tue, 08 Jun 2010) $ #$Revision: 1208 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2225922.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_2225922_Fobs loop_ _publ_author_name 'Goh, Jia Hao' 'Fun, Hoong-Kun' 'Vinayaka, A. C.' 'Kalluraya, B.' _publ_section_title ; (E)-4-[(4-Fluorobenzylidene)amino]-3-[1-(4-isobutylphenyl)ethyl]-1-(morpholinomethyl)-1H-1,2,4-triazole-5(4H)-thione methanol hemisolvate ; _journal_coeditor_code LH5026 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1233 _journal_page_last o1234 _journal_volume 66 _journal_year 2010 _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 116.112 _cell_angle_gamma 90.000 _cell_length_a 40.1861 _cell_length_b 4.7840 _cell_length_c 30.0733 _exptl_crystal_F_000 2120.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file lh5026Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bk21m in C2/c (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 430.85 _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 2 0 0 128.32 5.35 20.43 o 4 0 0 43685.46 36248.09 739.01 o 6 0 0 21552.64 27058.48 560.03 o 8 0 0 41741.54 50257.61 1031.00 o 10 0 0 4010.06 5825.24 144.36 o 12 0 0 23388.72 25856.10 475.67 o 14 0 0 30714.32 30915.93 506.25 o 16 0 0 19973.54 19876.37 340.32 o 18 0 0 12043.60 14104.68 255.00 o 20 0 0 691.81 731.96 51.49 o 22 0 0 4262.16 5170.61 158.96 o 24 0 0 4742.80 4834.65 140.24 o 26 0 0 5293.01 5395.48 166.51 o 28 0 0 6972.39 7564.25 172.56 o 30 0 0 174.04 255.96 60.78 o 32 0 0 7208.32 7577.28 291.45 o 34 0 0 5073.78 5118.27 230.34 o 36 0 0 0.27 57.19 52.97 o 38 0 0 1222.57 1209.86 133.58 o 40 0 0 12.03 -39.10 58.77 o 42 0 0 676.18 751.70 192.25 o 44 0 0 52.31 96.02 74.93 o 46 0 0 860.96 770.66 129.05 o 1 1 0 8.42 161.19 24.38 o 3 1 0 1360.51 1659.88 60.79 o 5 1 0 8462.38 9036.98 161.54 o 7 1 0 238.65 152.68 47.10 o 9 1 0 1590.33 618.37 53.07 o 13 1 0 556.67 352.95 22.99 o 15 1 0 2956.57 3089.53 66.63 o 17 1 0 9314.43 8865.98 149.17 o 19 1 0 2501.82 2128.36 54.27 o 21 1 0 6627.21 6871.16 119.86 o 23 1 0 6.39 23.83 18.24 o 25 1 0 97.32 107.02 23.00 o 27 1 0 49.87 -16.18 21.26 o 29 1 0 24.98 5.58 23.83 o 31 1 0 179.54 188.73 33.12 o 33 1 0 10030.26 10428.10 197.33 o 35 1 0 48.16 19.87 32.35 o 37 1 0 148.73 132.61 53.26 o 39 1 0 88.04 63.77 50.90 o 41 1 0 15.92 111.89 58.51 o 43 1 0 72.20 167.58 64.57 o 45 1 0 73.36 112.59 65.49 o 0 2 0 272.93 26.27 37.77 o 2 2 0 482.44 446.89 100.73 o 4 2 0 226.92 147.85 30.79 o 6 2 0 1471.43 1385.17 32.33 o 8 2 0 2492.98 2159.82 48.45 o 10 2 0 1450.18 1687.34 59.27 o 12 2 0 15379.15 15059.41 279.21 o 14 2 0 390.48 426.85 39.55 o 16 2 0 2.07 6.07 11.52 o 18 2 0 835.82 703.97 32.39 o 20 2 0 94.84 40.96 16.66 o 22 2 0 1349.80 1247.68 58.06 o 24 2 0 311.02 236.17 31.59 o 26 2 0 8587.00 8651.39 167.14 o 28 2 0 293.59 285.97 35.40 o 30 2 0 1745.10 1656.39 73.91 o 32 2 0 37.54 10.75 27.82 o 34 2 0 100.75 81.58 32.44 o 36 2 0 2.39 64.44 34.39 o 38 2 0 623.85 646.84 70.77 o 40 2 0 2.95 5.07 37.46 o 42 2 0 361.23 417.85 69.41 o 44 2 0 48.08 71.62 65.27 o 1 3 0 2387.33 2356.00 108.99 o 3 3 0 0.94 -34.44 47.26 o 5 3 0 2235.49 1921.19 108.59 o 7 3 0 14714.16 14417.81 228.32 o 9 3 0 4101.31 4607.72 89.82 o 11 3 0 19459.81 20716.65 329.64 o 13 3 0 1433.64 1438.26 72.75 o 15 3 0 109.31 44.93 25.02 o 17 3 0 2869.97 2776.75 166.44 o 19 3 0 2138.48 2125.21 92.44 o 21 3 0 4840.88 4897.19 134.61 o 23 3 0 1564.53 1661.43 78.73 o 25 3 0 662.61 635.70 53.45 o 27 3 0 37.47 -3.19 29.68 o 29 3 0 84.31 49.99 35.52 o 31 3 0 2494.75 2540.14 111.40 o 33 3 0 682.78 557.29 84.96 o 35 3 0 562.47 562.42 47.60 o 37 3 0 54.44 -5.16 33.17 o 39 3 0 463.57 450.75 65.75 o 41 3 0 1175.33 1181.90 112.03 o 0 4 0 4889.98 5324.75 250.54 o 2 4 0 984.22 1021.25 87.44 o 4 4 0 198.28 211.19 56.69 o 6 4 0 39.54 104.56 59.67 o 8 4 0 2.79 6.46 15.21 o 10 4 0 115.36 89.11 26.47 o 12 4 0 6.04 -32.67 46.29 o 14 4 0 2634.83 2615.67 97.71 o 16 4 0 604.52 551.47 103.58 o 18 4 0 2.09 2.13 30.97 o 20 4 0 1049.55 1123.15 78.87 o 22 4 0 24.13 32.95 34.74 o 24 4 0 400.44 427.04 52.58 o 26 4 0 1161.97 1126.83 90.52 o 28 4 0 216.87 162.21 51.89 o 30 4 0 730.86 754.90 81.49 o 32 4 0 337.34 348.80 66.22 o 34 4 0 77.74 88.27 59.47 o 1 5 0 2710.94 3077.13 219.68 o 3 5 0 2446.91 2994.03 162.39 o 5 5 0 1485.00 1604.00 139.48 o 7 5 0 310.62 273.42 32.57 o 9 5 0 248.54 281.74 62.14 o 11 5 0 13.14 30.44 29.75 o 13 5 0 450.14 314.99 67.90 o 15 5 0 2.57 60.33 35.77 o 17 5 0 248.07 218.48 45.96 o 19 5 0 476.74 443.73 63.26 o 21 5 0 20.95 24.77 50.04 o 23 5 0 1306.37 1514.84 120.48 o 25 5 0 2.09 32.76 49.42 o 27 5 0 37.45 -15.25 47.41 o 0 6 0 1244.96 1600.75 189.65 o 2 6 0 894.42 818.49 114.67 o 4 6 0 407.92 329.26 93.85 o 6 6 0 2014.08 2676.11 247.82 o 8 6 0 3036.69 2933.48 105.47 o 10 6 0 3501.49 3625.79 126.01 o 12 6 0 635.13 707.84 98.06 o -45 1 1 557.33 588.37 85.14 o -43 1 1 839.43 773.87 85.65 o -41 1 1 157.89 212.21 64.66 o -39 1 1 310.73 346.99 116.17 o -37 1 1 3349.04 3821.17 144.83 o -35 1 1 715.23 631.13 54.45 o -33 1 1 2258.37 2204.81 85.53 o -31 1 1 4707.28 4833.66 115.34 o -29 1 1 3299.85 3394.95 89.48 o -27 1 1 202.20 257.80 41.00 o -25 1 1 320.30 192.70 26.52 o -23 1 1 0.23 -25.35 15.86 o -21 1 1 3211.04 2974.71 67.85 o -19 1 1 5701.01 6044.29 104.92 o -17 1 1 95.33 50.60 14.89 o -15 1 1 3722.45 3968.10 80.50 o -13 1 1 3291.16 3307.49 91.45 o -9 1 1 2.26 174.79 19.62 o -7 1 1 53155.03 47020.20 824.51 o -5 1 1 3934.31 4879.96 113.40 o -3 1 1 2353.30 3367.66 97.85 o -1 1 1 759.80 341.71 37.04 o 1 1 1 100863.45 96123.38 2121.21 o 3 1 1 49868.16 52917.55 985.54 o 5 1 1 5547.35 4848.89 95.42 o 7 1 1 4540.67 4482.77 98.15 o 11 1 1 141.36 42.83 36.18 o 13 1 1 102.64 48.00 17.36 o 15 1 1 1573.77 1577.00 46.71 o 17 1 1 2156.16 2425.58 61.56 o 19 1 1 8524.60 8533.03 149.57 o 21 1 1 15489.14 15661.62 232.20 o 23 1 1 52.02 98.11 21.55 o 25 1 1 706.50 852.01 44.97 o 27 1 1 2907.06 2931.37 81.31 o 29 1 1 3218.77 3259.91 88.77 o 31 1 1 9691.29 9738.86 185.65 o 33 1 1 1253.34 1272.05 69.85 o 35 1 1 859.26 816.51 61.03 o 37 1 1 997.37 1103.96 158.64 o 39 1 1 537.98 592.97 150.63 o 41 1 1 2.10 -27.69 47.14 o 43 1 1 665.38 531.90 87.94 o 45 1 1 2.86 -7.86 62.21 o -44 2 1 259.98 208.04 69.87 o -42 2 1 459.62 322.38 69.86 o -40 2 1 431.12 364.51 52.87 o -38 2 1 596.49 627.23 78.12 o -36 2 1 289.93 357.13 47.14 o -34 2 1 25.82 -18.45 29.42 o -32 2 1 3277.83 3330.55 102.14 o -30 2 1 1016.12 987.00 65.23 o -28 2 1 77.25 38.34 30.37 o -26 2 1 268.77 193.98 29.68 o -24 2 1 148.99 133.24 26.26 o -22 2 1 7338.00 6970.99 143.45 o -20 2 1 3694.60 3420.31 80.53 o -18 2 1 243.98 241.57 23.44 o -16 2 1 463.32 449.95 28.32 o -12 2 1 1190.33 1515.91 82.52 o -10 2 1 270.59 490.87 33.06 o -8 2 1 6050.90 5729.38 100.10 o -6 2 1 108.32 74.51 13.58 o -4 2 1 770.13 846.29 64.90 o -2 2 1 881.86 1020.35 80.93 o 0 2 1 1341.21 501.75 82.47 o 4 2 1 2925.27 3047.99 157.27 o 6 2 1 337.67 488.79 20.80 o 8 2 1 1837.95 1815.95 49.57 o 10 2 1 2308.68 2320.00 66.77 o 12 2 1 10416.50 9888.23 226.70 o 14 2 1 2623.89 2186.28 70.05 o 16 2 1 228.29 173.16 17.87 o 18 2 1 374.27 238.06 35.78 o 20 2 1 2.16 16.86 15.92 o 22 2 1 2047.38 2357.38 91.36 o 24 2 1 11.72 24.31 22.61 o 26 2 1 8905.54 8583.75 167.55 o 28 2 1 2096.32 2013.94 105.85 o 30 2 1 3272.13 3435.84 112.15 o 32 2 1 17.54 18.38 28.36 o 34 2 1 8.91 14.55 31.60 o 36 2 1 442.23 445.21 52.03 o 38 2 1 290.77 200.56 44.97 o 40 2 1 509.81 437.88 56.25 o 42 2 1 3833.28 3968.66 204.47 o -41 3 1 325.48 235.89 51.30 o -39 3 1 784.73 720.52 64.31 o -37 3 1 542.92 548.69 51.25 o -35 3 1 2310.59 2580.02 123.52 o -33 3 1 474.45 444.10 54.71 o -31 3 1 508.40 482.24 55.23 o -29 3 1 1112.61 1248.01 75.92 o -27 3 1 236.76 270.45 41.43 o -25 3 1 695.91 712.13 55.00 o -23 3 1 4796.31 4656.14 150.26 o -21 3 1 5.68 13.93 28.69 o -19 3 1 392.74 378.58 44.40 o -17 3 1 429.06 428.54 81.39 o -15 3 1 295.05 253.24 37.13 o -13 3 1 3780.80 4022.13 88.51 o -11 3 1 1520.57 1338.44 45.25 o -9 3 1 186.89 191.46 20.52 o -7 3 1 288.03 245.10 41.85 o -5 3 1 6177.84 6890.56 218.24 o -3 3 1 642.16 679.78 75.54 o -1 3 1 911.15 1065.93 72.99 o 1 3 1 1088.76 1209.66 89.27 o 3 3 1 42.01 93.05 36.35 o 5 3 1 5028.15 5828.68 195.58 o 7 3 1 669.41 701.81 27.42 o 9 3 1 2.85 6.46 14.29 o 11 3 1 2220.18 2771.67 67.62 o 13 3 1 486.07 588.28 46.17 o 15 3 1 482.13 517.82 65.55 o 17 3 1 149.52 59.39 24.57 o 19 3 1 902.14 895.41 65.46 o 21 3 1 4426.04 4613.42 148.29 o 23 3 1 927.93 1023.09 64.18 o 25 3 1 760.58 621.40 53.47 o 27 3 1 57.93 89.43 34.24 o 29 3 1 2476.01 2414.50 105.71 o 31 3 1 157.91 112.53 40.50 o 33 3 1 4.75 9.25 37.57 o 35 3 1 83.87 88.67 35.45 o 37 3 1 680.83 899.45 98.83 o 39 3 1 291.89 243.54 48.71 o -36 4 1 184.59 179.99 72.88 o -34 4 1 1817.78 1992.24 169.33 o -32 4 1 634.37 664.81 181.39 o -30 4 1 4523.25 4940.61 194.02 o -28 4 1 868.40 805.13 79.65 o -26 4 1 642.23 688.04 70.85 o -24 4 1 294.72 317.66 51.62 o -22 4 1 2517.48 2362.39 122.03 o -20 4 1 435.85 458.51 55.48 o -18 4 1 261.65 298.90 44.06 o -16 4 1 219.01 155.26 35.55 o -14 4 1 4.93 -3.89 27.21 o -12 4 1 967.73 961.12 58.21 o -10 4 1 329.83 353.60 43.54 o -8 4 1 4034.73 3929.23 79.80 o -6 4 1 736.92 785.06 85.86 o -4 4 1 219.64 132.90 48.47 o -2 4 1 429.26 403.18 57.22 o 0 4 1 119.16 114.68 42.05 o 2 4 1 93.18 25.30 37.17 o 4 4 1 5431.67 5641.33 212.42 o 6 4 1 653.54 734.49 70.66 o 8 4 1 3478.45 3631.93 88.23 o 10 4 1 104.80 92.65 27.00 o 12 4 1 2001.83 1954.36 95.23 o 14 4 1 647.78 712.07 57.34 o 16 4 1 958.12 895.93 76.69 o 18 4 1 9.76 -4.38 31.19 o 20 4 1 1660.11 1885.45 172.82 o 22 4 1 1631.19 1823.51 104.42 o 24 4 1 825.30 865.26 69.00 o 26 4 1 58.79 43.87 38.35 o 28 4 1 43.95 30.55 45.27 o 30 4 1 1100.39 1186.89 99.78 o 32 4 1 2349.25 3079.09 162.05 o 34 4 1 2335.20 2788.90 159.05 o -27 5 1 288.16 199.48 79.39 o -25 5 1 259.44 289.30 63.00 o -23 5 1 82.38 127.28 51.37 o -21 5 1 3.08 58.82 70.06 o -19 5 1 267.97 312.05 55.73 o -17 5 1 1774.59 1904.77 94.72 o -15 5 1 509.40 430.35 75.26 o -13 5 1 145.65 154.93 37.16 o -11 5 1 484.65 505.29 112.34 o -9 5 1 1334.58 1472.56 66.18 o -7 5 1 64.37 109.72 62.80 o -5 5 1 192.26 170.72 66.70 o -3 5 1 420.61 376.82 128.14 o -1 5 1 605.22 544.38 77.40 o 1 5 1 160.61 102.62 56.28 o 3 5 1 4006.52 4072.39 196.11 o 5 5 1 795.16 789.94 115.51 o 7 5 1 5.69 8.30 30.92 o 9 5 1 64.33 105.85 38.11 o 11 5 1 834.37 897.30 68.98 o 13 5 1 14.36 -5.43 31.00 o 15 5 1 579.66 785.66 105.70 o 17 5 1 206.72 239.28 45.91 o 19 5 1 400.34 450.25 58.08 o 21 5 1 4.88 13.15 38.74 o 23 5 1 15.28 -25.39 48.71 o 25 5 1 920.21 846.54 93.29 o 27 5 1 0.98 20.33 53.59 o -12 6 1 367.58 436.57 85.49 o -10 6 1 94.83 71.55 46.96 o -8 6 1 46.62 67.60 34.70 o -6 6 1 91.29 38.19 88.86 o -4 6 1 2.22 61.28 111.80 o -2 6 1 1.99 -101.84 93.93 o 0 6 1 211.21 244.88 83.91 o 2 6 1 458.34 452.40 100.92 o 4 6 1 30.71 60.10 73.62 o 6 6 1 270.21 221.18 47.79 o 8 6 1 263.75 247.70 41.61 o 10 6 1 42.69 55.69 37.97 o -48 0 2 300.67 272.36 98.33 o -46 0 2 4.00 -38.99 67.62 o -44 0 2 1741.76 1635.09 298.97 o -42 0 2 140.09 3.91 63.58 o -40 0 2 5469.25 5744.53 365.78 o -38 0 2 7599.05 8348.04 329.30 o -36 0 2 7729.07 7491.98 301.44 o -34 0 2 191.54 234.52 85.18 o -32 0 2 6449.25 6148.01 340.41 o -30 0 2 11821.76 12185.27 278.69 o -28 0 2 215.00 177.75 45.02 o -26 0 2 1045.25 1195.59 73.29 o -24 0 2 673.13 586.56 69.29 o -22 0 2 8526.07 8817.64 670.55 o -20 0 2 1362.75 1352.33 64.29 o -18 0 2 46012.34 50503.09 914.27 o -16 0 2 176.78 252.98 27.44 o -14 0 2 2385.28 3214.08 84.32 o -12 0 2 441.50 661.17 49.53 o -10 0 2 9964.69 11773.51 419.63 o -8 0 2 5.50 325.46 50.83 o -6 0 2 8333.32 12099.91 318.31 o -4 0 2 11034.26 7560.76 167.06 o 0 0 2 3856.50 1656.62 81.38 o 2 0 2 24064.27 15018.43 604.54 o 6 0 2 96871.57 111430.21 2798.19 o 8 0 2 3611.25 4837.00 230.91 o 10 0 2 35853.55 34751.29 647.81 o 12 0 2 33151.16 31765.69 518.34 o 14 0 2 4458.92 4500.73 99.90 o 16 0 2 25.51 62.88 19.67 o 18 0 2 7806.88 7068.01 148.10 o 20 0 2 1416.86 2336.23 90.91 o 22 0 2 10901.27 11799.27 315.57 o 24 0 2 3075.81 2691.91 113.78 o 26 0 2 1.90 -19.91 21.97 o 28 0 2 11469.49 12062.14 278.70 o 30 0 2 2123.05 2022.24 119.89 o 32 0 2 939.53 1015.48 181.99 o 34 0 2 209.68 192.28 65.26 o 36 0 2 322.94 457.30 85.41 o 38 0 2 62.10 95.97 82.52 o 40 0 2 545.03 662.92 185.14 o 42 0 2 44.69 -47.39 62.34 o 44 0 2 1.60 8.59 69.20 o -47 1 2 318.58 320.81 71.41 o -45 1 2 423.80 307.10 67.49 o -43 1 2 343.70 332.29 66.91 o -41 1 2 1241.75 1171.70 128.37 o -39 1 2 2627.15 2528.89 153.00 o -37 1 2 78.27 94.29 35.59 o -35 1 2 826.53 785.82 58.15 o -33 1 2 268.62 237.23 38.81 o -31 1 2 3970.76 3924.00 99.12 o -29 1 2 59.27 20.29 24.02 o -27 1 2 908.48 914.94 48.32 o -25 1 2 437.71 344.72 39.31 o -23 1 2 311.29 225.48 24.56 o -21 1 2 3032.53 3020.20 67.66 o -19 1 2 1.75 8.81 13.79 o -17 1 2 387.82 376.54 23.92 o -15 1 2 380.84 416.90 22.44 o -13 1 2 772.01 592.02 35.08 o -11 1 2 4949.09 4358.37 110.57 o -9 1 2 6874.29 6159.15 119.00 o -7 1 2 71411.30 65482.73 1396.69 o -5 1 2 85360.72 82209.05 1486.53 o -3 1 2 74762.54 76291.52 1686.24 o -1 1 2 3281.68 2826.89 105.54 o 1 1 2 8791.01 8041.90 148.20 o 3 1 2 7792.37 6395.83 118.07 o 5 1 2 17687.95 17438.59 288.51 o 7 1 2 17977.06 18295.05 346.10 o 11 1 2 1882.40 1869.07 97.58 o 13 1 2 24.46 10.07 11.22 o 15 1 2 1535.35 1451.62 55.47 o 17 1 2 19.33 31.29 16.20 o 19 1 2 17706.77 19459.50 298.24 o 21 1 2 124.18 198.44 33.70 o 23 1 2 8573.49 8348.90 144.42 o 25 1 2 1797.74 1728.40 64.03 o 27 1 2 27.60 34.52 22.46 o 29 1 2 299.13 277.93 35.40 o 31 1 2 3710.83 3250.02 127.14 o 33 1 2 465.44 526.19 76.72 o 35 1 2 136.35 109.46 39.81 o 37 1 2 271.22 160.01 56.62 o 39 1 2 336.58 244.82 63.07 o 41 1 2 13.76 12.71 67.47 o 43 1 2 162.56 44.84 56.93 o 45 1 2 86.75 -23.81 60.78 o -44 2 2 553.48 672.38 99.26 o -42 2 2 77.31 98.64 45.50 o 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