#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/30/2223028.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_2223028_Fobs loop_ _publ_author_name 'Fun, Hoong-Kun' 'Yeap, Chin Sing' 'Malladi, Shridhar' 'Padaki, Mahesh' 'Isloor, Arun M.' _publ_section_title ; 4-Amino-3-[(4-methoxyphenyl)aminomethyl]-1H-1,2,4-triazole-5(4H)-thione ; _journal_coeditor_code CI2889 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2213 _journal_volume 65 _journal_year 2009 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.292 _cell_angle_gamma 90.000 _cell_length_a 11.5142 _cell_length_b 5.8804 _cell_length_c 16.6891 _exptl_crystal_F_000 528.00 _reflns_d_resolution_high 0.7108 _[local]_cod_data_source_file ci2889Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sam5_0m in C2 (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 224.32 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' 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 0 -8 0 82.91 96.45 19.50 o 2 -8 0 89.13 110.49 13.49 o 4 -8 0 532.41 611.98 39.66 o 1 -7 0 244.34 248.81 15.13 o 3 -7 0 475.65 517.73 32.27 o 5 -7 0 49.46 32.03 19.26 o 7 -7 0 288.37 285.21 34.00 o 0 -6 0 13.66 13.93 10.88 o 2 -6 0 1140.83 1092.35 22.50 o 4 -6 0 769.96 730.83 36.85 o 6 -6 0 264.05 265.17 28.33 o 8 -6 0 225.39 223.24 15.92 o 10 -6 0 106.03 118.35 13.45 o 1 -5 0 449.22 432.66 9.77 o 3 -5 0 103.73 129.73 8.96 o 5 -5 0 358.82 357.02 27.59 o 7 -5 0 738.65 780.51 21.75 o 9 -5 0 179.49 193.29 18.41 o 11 -5 0 139.20 146.76 17.17 o 0 -4 0 2561.38 2670.65 43.61 o 2 -4 0 372.03 392.97 10.67 o 4 -4 0 615.17 629.92 15.21 o 6 -4 0 427.93 435.43 9.37 o 8 -4 0 522.65 517.77 16.99 o 10 -4 0 120.63 138.85 18.51 o 12 -4 0 301.79 315.91 22.17 o 14 -4 0 122.97 101.71 19.87 o 1 -3 0 358.35 354.07 8.00 o 3 -3 0 2206.55 2288.39 38.43 o 5 -3 0 990.37 991.08 12.50 o 7 -3 0 723.94 716.50 14.10 o 9 -3 0 713.70 725.30 20.20 o 11 -3 0 167.93 189.64 17.41 o 13 -3 0 22.23 27.34 14.35 o 15 -3 0 105.79 77.23 19.61 o 0 -2 0 15470.28 15305.43 149.12 o 2 -2 0 1036.57 1075.66 15.29 o 4 -2 0 3110.80 3173.30 20.97 o 6 -2 0 559.98 627.85 10.43 o 8 -2 0 67.30 54.06 7.53 o 10 -2 0 392.73 366.37 19.65 o 12 -2 0 107.45 125.02 16.25 o 14 -2 0 101.67 96.34 17.76 o 1 -1 0 3514.98 3577.65 35.36 o 3 -1 0 67.92 95.87 4.97 o 5 -1 0 651.44 626.56 10.33 o 7 -1 0 294.58 269.26 10.87 o 9 -1 0 956.51 905.23 21.29 o 11 -1 0 648.35 621.32 23.52 o 13 -1 0 168.32 148.07 24.29 o 15 -1 0 180.54 183.91 29.88 o 2 0 0 5588.28 5501.82 83.67 o 4 0 0 787.39 743.77 10.89 o 6 0 0 2005.01 2184.12 22.65 o 8 0 0 1865.40 1877.59 35.39 o 10 0 0 177.42 192.87 21.21 o 12 0 0 152.91 145.61 16.12 o 14 0 0 12.61 12.51 12.95 o 16 0 0 275.66 265.83 32.40 o 1 1 0 3486.75 3487.66 49.85 o 3 1 0 63.32 80.74 4.56 o 5 1 0 645.53 633.59 11.74 o 7 1 0 287.75 274.99 10.03 o 9 1 0 945.79 886.91 20.83 o 11 1 0 639.28 618.65 24.18 o 13 1 0 173.75 142.34 22.32 o 15 1 0 176.34 228.61 29.00 o 2 2 0 1037.16 1095.63 28.54 o 4 2 0 3066.70 3102.93 30.85 o 6 2 0 553.76 634.31 12.83 o 8 2 0 70.95 57.98 7.62 o 10 2 0 401.34 416.06 26.27 o 12 2 0 98.01 99.78 18.51 o 14 2 0 99.57 112.80 23.02 o 1 3 0 340.20 357.46 18.41 o 3 3 0 2230.04 2402.11 52.67 o 5 3 0 990.65 1017.61 37.22 o 7 3 0 757.73 734.47 18.61 o 9 3 0 712.26 676.61 21.29 o 11 3 0 168.38 205.58 20.43 o 13 3 0 23.52 12.62 15.17 o 15 3 0 103.37 118.12 22.49 o 2 4 0 371.86 388.99 23.60 o -4 -8 1 361.11 427.39 34.45 o -2 -8 1 146.98 191.62 16.06 o 0 -8 1 77.94 84.74 13.22 o 2 -8 1 5.31 3.14 10.40 o -7 -7 1 145.00 178.39 29.08 o -5 -7 1 57.24 58.70 20.42 o -3 -7 1 416.81 418.54 17.98 o -1 -7 1 357.71 356.55 23.83 o 1 -7 1 223.73 235.46 17.06 o 3 -7 1 182.05 242.30 26.11 o 5 -7 1 111.74 95.20 23.43 o 7 -7 1 186.17 208.69 31.23 o -10 -6 1 143.05 180.33 20.22 o -8 -6 1 431.27 444.43 24.25 o -6 -6 1 284.55 268.46 28.51 o -4 -6 1 774.01 771.19 36.65 o -2 -6 1 392.58 389.10 19.03 o 0 -6 1 58.43 57.65 8.95 o 2 -6 1 478.17 472.83 28.12 o 4 -6 1 445.01 438.62 30.59 o 6 -6 1 223.36 224.91 27.44 o 8 -6 1 137.30 112.52 26.21 o 10 -6 1 70.90 89.08 12.48 o -11 -5 1 349.97 383.37 23.14 o -9 -5 1 158.53 160.67 12.99 o -7 -5 1 399.77 416.49 36.03 o -5 -5 1 161.50 152.10 20.58 o -3 -5 1 2915.83 2838.52 37.03 o -1 -5 1 478.46 467.16 10.29 o 1 -5 1 670.59 662.89 10.73 o 3 -5 1 252.99 293.55 17.73 o 5 -5 1 1069.75 1037.20 31.19 o 7 -5 1 277.91 315.23 30.03 o 9 -5 1 193.51 160.14 22.16 o 11 -5 1 124.83 119.01 16.00 o -14 -4 1 249.41 297.49 41.60 o -12 -4 1 241.95 248.15 21.06 o -10 -4 1 199.24 198.33 21.08 o -8 -4 1 1327.51 1298.83 24.97 o -6 -4 1 29.48 36.62 6.25 o -4 -4 1 1743.76 1745.38 20.61 o -2 -4 1 120.72 122.63 9.30 o 0 -4 1 1920.98 1989.58 23.22 o 2 -4 1 14.04 7.15 5.38 o 4 -4 1 1246.07 1253.84 20.31 o 6 -4 1 734.29 740.38 20.23 o 8 -4 1 859.85 897.97 20.79 o 10 -4 1 256.54 270.86 39.89 o 12 -4 1 339.84 338.21 22.24 o 14 -4 1 63.62 51.91 17.73 o -15 -3 1 161.37 160.33 22.61 o -13 -3 1 153.00 135.44 18.86 o -11 -3 1 289.11 281.52 19.82 o -9 -3 1 831.79 804.46 21.16 o -7 -3 1 3466.85 3441.75 31.37 o -5 -3 1 201.86 190.61 6.01 o -3 -3 1 2296.00 2350.22 31.95 o -1 -3 1 99.16 127.76 5.57 o 1 -3 1 1534.06 1509.37 16.46 o 3 -3 1 798.98 897.89 17.02 o 5 -3 1 2786.72 2882.90 24.68 o 7 -3 1 420.61 448.72 13.12 o 9 -3 1 29.68 16.50 8.28 o 11 -3 1 1418.30 1440.24 35.66 o 13 -3 1 335.62 354.59 23.75 o -14 -2 1 352.49 442.32 26.72 o -12 -2 1 557.55 543.84 26.82 o -10 -2 1 120.47 120.10 23.64 o -8 -2 1 277.04 276.25 10.50 o -6 -2 1 1569.35 1578.13 16.12 o -4 -2 1 790.24 749.08 8.52 o -2 -2 1 103.21 117.14 5.80 o 0 -2 1 3833.67 3909.03 32.78 o 2 -2 1 1027.42 1136.90 16.43 o 4 -2 1 5434.00 5455.76 31.58 o 6 -2 1 1204.43 1141.03 14.22 o 8 -2 1 238.33 236.16 11.04 o 10 -2 1 1.39 9.26 9.90 o 12 -2 1 477.61 488.87 26.50 o 14 -2 1 9.27 -5.41 13.18 o -15 -1 1 144.99 140.48 27.59 o -13 -1 1 183.74 135.95 24.36 o -11 -1 1 148.04 136.44 14.65 o -9 -1 1 79.55 95.59 13.31 o -7 -1 1 2399.29 2483.12 24.36 o -5 -1 1 1829.91 1864.87 18.01 o -3 -1 1 214.56 224.52 7.73 o -1 -1 1 7608.34 7637.19 49.33 o 1 -1 1 4172.16 4194.31 32.60 o 3 -1 1 417.19 391.61 7.78 o 5 -1 1 876.25 890.00 12.19 o 7 -1 1 926.83 929.22 14.57 o 9 -1 1 860.00 882.24 20.99 o 11 -1 1 497.42 488.96 39.20 o 13 -1 1 80.71 65.27 19.95 o 15 -1 1 130.63 146.93 28.04 o -16 0 1 138.25 125.61 27.24 o -14 0 1 401.75 361.17 56.31 o -12 0 1 1219.91 1164.28 32.64 o -10 0 1 490.87 450.85 20.43 o -8 0 1 150.42 166.27 8.55 o -6 0 1 105.18 133.54 8.92 o -4 0 1 2579.93 2556.52 22.10 o -2 0 1 335.79 331.50 6.51 o 2 0 1 241.16 264.93 6.32 o 4 0 1 3733.69 3779.54 29.05 o 6 0 1 2093.91 2244.55 22.95 o 8 0 1 759.17 654.27 58.51 o 10 0 1 129.13 120.34 18.33 o 12 0 1 580.53 568.50 33.05 o 14 0 1 15.18 11.73 12.84 o 16 0 1 409.52 421.60 36.94 o -15 1 1 155.61 206.15 27.96 o -13 1 1 182.32 132.99 22.15 o -11 1 1 140.32 147.44 18.04 o -9 1 1 75.79 80.10 9.02 o -7 1 1 2462.14 2515.28 27.40 o -5 1 1 1840.12 1919.93 20.43 o -3 1 1 238.59 248.09 11.00 o 3 1 1 430.59 415.91 8.23 o 5 1 1 851.27 864.17 16.20 o 7 1 1 913.18 904.62 16.32 o 9 1 1 855.38 835.99 20.71 o 11 1 1 498.56 453.82 21.97 o 13 1 1 84.51 69.12 19.80 o 15 1 1 126.66 133.04 25.91 o -14 2 1 351.89 408.21 32.22 o -12 2 1 547.65 509.61 31.02 o -10 2 1 114.83 103.70 16.90 o -8 2 1 285.37 266.74 15.17 o -6 2 1 1566.02 1567.44 19.96 o -4 2 1 803.96 780.24 24.31 o -2 2 1 99.26 119.56 11.99 o 0 2 1 3884.83 3983.19 59.42 o 2 2 1 1019.34 1160.64 28.88 o 4 2 1 5415.93 5407.34 77.38 o 6 2 1 1206.69 1128.91 17.23 o 8 2 1 262.33 262.84 12.26 o 10 2 1 1.43 4.03 12.39 o 12 2 1 500.97 482.39 31.21 o 14 2 1 9.69 12.29 17.27 o -15 3 1 158.31 193.39 24.78 o -13 3 1 154.92 168.75 21.73 o -11 3 1 293.23 324.22 24.07 o -9 3 1 838.68 836.83 22.57 o -7 3 1 3488.73 3391.55 43.06 o -5 3 1 196.65 205.41 20.22 o -3 3 1 2354.32 2529.32 54.60 o -1 3 1 107.60 142.42 14.00 o 3 3 1 826.76 873.59 30.17 o 5 3 1 2739.09 2825.95 64.31 o 7 3 1 404.79 436.23 18.20 o 9 3 1 29.71 30.18 11.69 o 11 3 1 1445.84 1422.37 44.07 o 13 3 1 327.13 390.22 29.60 o -2 4 1 120.44 145.03 16.99 o 2 4 1 14.76 3.14 6.23 o 1 5 1 690.74 688.66 32.22 o -4 -8 2 140.59 173.65 16.06 o -2 -8 2 40.48 54.69 12.28 o 0 -8 2 141.72 142.72 14.92 o 2 -8 2 104.31 112.71 23.46 o -7 -7 2 77.30 97.86 20.18 o -5 -7 2 11.80 12.08 16.04 o -3 -7 2 551.87 553.47 20.55 o -1 -7 2 139.60 189.13 30.67 o 1 -7 2 266.07 289.73 15.65 o 3 -7 2 70.18 115.68 21.72 o 5 -7 2 201.20 240.44 29.60 o 7 -7 2 179.87 170.84 29.51 o -10 -6 2 125.24 129.33 16.51 o -8 -6 2 21.51 29.80 11.37 o -6 -6 2 113.24 111.76 17.94 o -4 -6 2 448.84 452.30 19.26 o -2 -6 2 362.31 356.82 12.89 o 0 -6 2 258.13 264.52 28.09 o 2 -6 2 130.74 106.26 18.41 o 4 -6 2 806.62 827.18 40.12 o 6 -6 2 48.91 59.31 21.15 o 8 -6 2 183.58 129.28 27.62 o 10 -6 2 84.49 77.11 12.04 o -11 -5 2 210.12 222.03 19.65 o -9 -5 2 135.63 121.25 12.30 o -7 -5 2 444.72 453.59 19.53 o -5 -5 2 263.86 265.48 12.13 o -3 -5 2 897.00 877.50 19.67 o -1 -5 2 272.89 270.42 9.81 o 1 -5 2 864.39 913.70 19.80 o 3 -5 2 487.69 462.49 16.03 o 5 -5 2 424.85 430.31 22.21 o 7 -5 2 134.39 192.02 26.40 o 9 -5 2 142.66 123.58 26.30 o 11 -5 2 66.73 49.47 13.64 o -14 -4 2 96.19 52.62 18.50 o -12 -4 2 311.42 348.27 23.30 o -10 -4 2 13.60 11.89 11.96 o -8 -4 2 1008.53 1045.16 23.15 o -6 -4 2 539.32 564.35 19.37 o -4 -4 2 241.19 244.19 6.84 o -2 -4 2 9.26 4.41 2.82 o 0 -4 2 361.63 360.99 7.90 o 2 -4 2 20.17 25.69 6.32 o 4 -4 2 196.36 182.24 9.44 o 6 -4 2 266.93 249.52 9.85 o 8 -4 2 462.23 498.24 16.57 o 10 -4 2 51.71 52.18 11.76 o 12 -4 2 22.18 16.88 13.33 o -15 -3 2 66.09 55.81 19.58 o -13 -3 2 8.13 8.09 14.31 o -11 -3 2 100.54 124.21 16.03 o -9 -3 2 589.42 595.40 18.91 o -7 -3 2 1736.97 1740.62 24.35 o -5 -3 2 53.43 66.74 6.63 o -3 -3 2 108.24 119.70 4.31 o -1 -3 2 1149.43 1197.90 11.01 o 1 -3 2 768.50 695.80 14.34 o 3 -3 2 413.98 473.26 13.21 o 5 -3 2 114.88 114.15 5.14 o 7 -3 2 588.13 587.83 14.48 o 9 -3 2 2510.95 2477.63 35.87 o 11 -3 2 1099.54 1064.45 31.29 o 13 -3 2 177.49 162.77 19.44 o -14 -2 2 199.29 170.21 20.38 o -12 -2 2 306.54 347.14 21.72 o -10 -2 2 3624.33 3509.36 53.63 o -8 -2 2 2435.78 2451.94 26.40 o -6 -2 2 149.78 147.19 5.76 o -4 -2 2 1220.95 1379.20 12.69 o -2 -2 2 935.92 955.21 9.34 o 0 -2 2 3079.54 3059.00 27.23 o 2 -2 2 843.32 862.91 14.43 o 4 -2 2 2448.13 2482.91 18.04 o 6 -2 2 278.55 319.00 8.22 o 8 -2 2 1152.56 1073.87 19.64 o 10 -2 2 470.34 461.75 21.03 o 12 -2 2 902.20 884.55 31.62 o 14 -2 2 91.71 68.14 16.11 o -15 -1 2 97.92 94.84 25.25 o -13 -1 2 8.71 -4.21 11.50 o -11 -1 2 799.60 754.95 20.96 o -9 -1 2 67.99 68.40 9.77 o -7 -1 2 3583.51 3552.03 30.51 o -5 -1 2 218.05 232.31 7.18 o -3 -1 2 5544.57 5627.80 38.06 o -1 -1 2 1790.44 1744.31 16.54 o 1 -1 2 1339.49 1341.04 15.06 o 3 -1 2 200.58 202.66 5.69 o 5 -1 2 788.65 756.08 11.45 o 7 -1 2 42.17 44.03 5.24 o 9 -1 2 2249.49 2252.37 38.29 o 11 -1 2 1206.50 1151.32 29.19 o 13 -1 2 390.23 332.70 30.61 o 15 -1 2 230.36 238.23 32.18 o -16 0 2 341.62 359.09 35.64 o -14 0 2 364.74 392.50 24.04 o -12 0 2 455.53 469.32 22.45 o -10 0 2 1336.23 1264.77 30.41 o -8 0 2 1231.03 1235.08 16.81 o -6 0 2 470.59 517.69 10.11 o -4 0 2 123.74 135.40 6.08 o -2 0 2 208.18 201.55 5.96 o 2 0 2 15580.91 15571.90 104.04 o 4 0 2 7594.06 7524.56 67.98 o 6 0 2 1.37 -0.01 4.15 o 8 0 2 3368.85 3310.18 49.73 o 10 0 2 50.39 52.63 15.52 o 12 0 2 278.13 242.38 27.02 o 14 0 2 7.73 5.67 13.20 o -15 1 2 103.71 123.51 24.31 o -13 1 2 9.02 19.50 15.88 o -11 1 2 780.35 724.34 25.69 o -9 1 2 68.45 67.24 8.81 o -7 1 2 3596.93 3675.14 34.54 o -5 1 2 215.20 226.37 7.85 o -3 1 2 5513.10 5654.20 44.14 o -1 1 2 1795.23 1768.54 32.09 o 1 1 2 1362.83 1392.66 24.78 o 3 1 2 207.77 204.33 7.60 o 5 1 2 777.29 730.14 15.06 o 7 1 2 37.76 45.21 6.80 o 9 1 2 2254.03 2278.99 34.00 o 11 1 2 1207.69 1159.59 31.88 o 13 1 2 383.71 410.11 32.13 o 15 1 2 229.15 323.66 32.99 o -14 2 2 191.00 242.50 26.93 o -12 2 2 301.70 294.72 26.07 o -10 2 2 3613.46 3565.47 53.69 o -8 2 2 2432.74 2419.19 32.18 o -6 2 2 158.48 143.73 7.33 o -4 2 2 1189.67 1376.10 42.49 o -2 2 2 927.30 948.38 27.96 o 0 2 2 3098.30 3055.52 34.71 o 4 2 2 2441.74 2474.53 23.74 o 6 2 2 281.52 302.63 10.04 o 8 2 2 1132.26 1091.17 22.18 o 10 2 2 473.13 479.61 27.93 o 12 2 2 891.91 912.09 40.09 o 14 2 2 91.07 116.42 23.21 o -15 3 2 63.05 73.69 19.44 o -13 3 2 8.15 11.33 13.88 o -11 3 2 100.05 117.54 17.03 o -9 3 2 592.00 579.19 18.89 o -7 3 2 1687.20 1658.19 26.87 o -5 3 2 55.32 49.30 13.51 o -3 3 2 121.64 123.44 14.92 o -1 3 2 1160.72 1203.94 34.91 o 1 3 2 766.15 713.01 23.71 o 3 3 2 400.84 483.90 23.13 o 5 3 2 102.03 102.41 15.82 o 7 3 2 600.24 588.88 18.36 o 9 3 2 2463.45 2405.74 53.63 o 11 3 2 1090.44 1065.63 39.23 o 13 3 2 176.96 211.81 24.77 o -2 4 2 8.25 -1.46 9.67 o 0 4 2 364.50 346.97 20.67 o 2 4 2 17.63 25.10 10.74 o 4 4 2 203.00 174.30 19.25 o 1 5 2 890.44 922.43 35.53 o -2 -8 3 74.84 73.54 30.57 o 0 -8 3 94.04 121.63 14.45 o 2 -8 3 236.06 216.89 27.68 o -7 -7 3 15.71 10.75 12.01 o -5 -7 3 120.47 114.09 21.27 o -3 -7 3 62.16 71.21 23.13 o -1 -7 3 26.59 13.25 15.56 o 1 -7 3 6.36 -3.99 8.09 o 3 -7 3 132.93 136.26 24.12 o 5 -7 3 352.00 408.07 36.94 o 7 -7 3 59.49 56.95 24.92 o -10 -6 3 152.46 194.76 18.59 o -8 -6 3 128.95 121.07 15.15 o -6 -6 3 103.57 111.03 13.26 o -4 -6 3 251.49 258.01 14.60 o -2 -6 3 114.97 106.07 11.03 o 0 -6 3 961.07 968.61 26.97 o 2 -6 3 191.87 193.86 21.86 o 4 -6 3 1358.01 1313.45 49.65 o 6 -6 3 346.22 312.65 31.74 o 8 -6 3 204.36 236.12 33.30 o 10 -6 3 128.73 118.34 14.82 o -11 -5 3 503.19 523.86 26.18 o -9 -5 3 35.37 19.19 9.56 o -7 -5 3 445.88 460.59 20.47 o -5 -5 3 800.31 768.03 18.33 o -3 -5 3 1665.26 1608.71 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