#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/89/2218943.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_2218943_Fobs loop_ _publ_author_name 'Fun, Hoong-Kun' 'Jebas, Samuel Robinson' 'Sujith, K. V.' 'Patil, P. S.' 'Kalluraya, B.' 'Muralidharan, A.' 'Dharmaprakash, S. M.' _publ_section_title ; 4-[(E)-4-Bromobenzylideneamino]-3-methyl-1H-1,2,4-triazole-5(4H)-thione ; _journal_coeditor_code CI2629 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1509 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 82.453 _cell_angle_beta 88.339 _cell_angle_gamma 68.204 _cell_length_a 6.9239 _cell_length_b 7.6072 _cell_length_c 11.5982 _exptl_crystal_F_000 296.00 _reflns_d_resolution_high 0.7109 _[local]_cod_data_source_file ci2629Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' patil122_0m in P-1 (100K)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 193.67 _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' 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 1 0 0 786.49 811.72 59.37 o 2 0 0 1351.66 1258.06 33.64 o 3 0 0 149.40 143.95 6.52 o 4 0 0 694.51 671.22 16.49 o 5 0 0 435.07 386.28 15.06 o 6 0 0 505.09 492.30 18.83 o 7 0 0 123.05 142.79 13.96 o 8 0 0 82.53 86.33 14.00 o 9 0 0 43.92 36.49 13.27 o -8 1 0 178.58 176.91 18.47 o -7 1 0 424.42 469.06 23.88 o -6 1 0 826.30 832.58 40.29 o -5 1 0 691.87 687.46 19.59 o -4 1 0 23.46 28.15 5.68 o -3 1 0 1323.76 1274.77 20.42 o -2 1 0 2235.73 2090.36 29.87 o -1 1 0 987.36 935.43 16.05 o 0 1 0 44.43 49.95 1.71 o 2 1 0 85.43 76.65 7.95 o 3 1 0 1149.99 1150.26 43.14 o 4 1 0 60.93 70.13 6.23 o 5 1 0 304.07 277.55 17.49 o 6 1 0 443.41 399.79 16.17 o 7 1 0 169.25 191.95 13.74 o 8 1 0 270.61 264.00 16.48 o 9 1 0 107.39 114.77 15.93 o -8 2 0 49.78 29.20 14.07 o -7 2 0 123.69 139.97 13.85 o -6 2 0 12.28 13.30 9.43 o -5 2 0 95.62 98.47 11.49 o -4 2 0 0.20 -5.08 5.70 o -3 2 0 2.31 -2.90 2.38 o -2 2 0 176.26 162.59 3.80 o -1 2 0 2098.75 2113.56 28.50 o 0 2 0 821.74 843.74 14.45 o 1 2 0 2037.90 2213.01 46.07 o 2 2 0 2137.07 2111.03 51.57 o 3 2 0 33.65 52.33 7.21 o 4 2 0 128.21 143.38 19.76 o 5 2 0 1372.81 1192.57 39.75 o 6 2 0 1990.48 1790.29 57.09 o 7 2 0 638.60 592.10 33.31 o 8 2 0 10.57 6.09 9.63 o 9 2 0 5.45 8.88 11.04 o -7 3 0 48.09 36.73 14.09 o -6 3 0 44.85 50.36 13.35 o -5 3 0 141.69 155.38 12.78 o -4 3 0 6.44 -0.73 6.15 o -3 3 0 154.08 162.98 5.34 o -2 3 0 932.76 955.74 13.08 o -1 3 0 3868.32 3903.88 49.37 o 0 3 0 3571.63 3641.17 52.11 o 1 3 0 3313.39 3472.90 59.69 o 2 3 0 36.08 65.15 6.22 o 3 3 0 931.07 933.32 29.31 o 4 3 0 1609.16 1534.36 43.38 o 5 3 0 433.21 371.26 15.54 o 6 3 0 20.36 24.18 10.08 o 7 3 0 524.77 475.91 23.78 o 8 3 0 62.77 70.59 11.02 o 9 3 0 66.67 68.69 15.37 o -7 4 0 235.05 208.12 30.14 o -6 4 0 204.89 209.24 20.51 o -5 4 0 0.88 -2.91 10.58 o -4 4 0 171.35 188.31 13.95 o -3 4 0 1267.78 1357.37 36.26 o -2 4 0 1304.92 1312.02 18.87 o -1 4 0 396.06 363.75 7.05 o 0 4 0 648.33 661.23 11.04 o 1 4 0 170.18 159.07 5.10 o 2 4 0 242.95 243.95 9.74 o 3 4 0 235.92 258.20 10.36 o 4 4 0 36.14 50.19 7.98 o 5 4 0 582.93 605.32 28.63 o 6 4 0 869.53 798.30 27.86 o 7 4 0 299.54 317.86 23.25 o 8 4 0 325.63 272.32 21.01 o 9 4 0 3.53 4.12 15.27 o -6 5 0 9.37 -5.34 27.82 o -5 5 0 2.00 -31.92 22.93 o -4 5 0 19.43 8.15 12.77 o -3 5 0 85.17 87.36 9.29 o -2 5 0 881.83 916.74 17.02 o -1 5 0 735.09 755.29 16.29 o 0 5 0 907.75 868.19 17.54 o 1 5 0 1121.18 1169.64 23.15 o 2 5 0 62.35 68.84 7.39 o 3 5 0 139.17 164.50 20.24 o 4 5 0 702.94 727.73 23.06 o 5 5 0 594.04 595.15 20.58 o 6 5 0 912.60 934.06 67.40 o 7 5 0 142.79 162.51 28.01 o 8 5 0 1.85 -6.47 14.13 o 9 5 0 12.89 13.59 17.51 o -5 6 0 0.08 3.90 22.39 o -4 6 0 11.13 -6.84 14.69 o -3 6 0 197.37 174.04 15.35 o -2 6 0 594.48 641.04 18.67 o -1 6 0 1659.81 1681.82 31.52 o 0 6 0 739.59 727.69 16.28 o 1 6 0 3.92 12.36 6.85 o 2 6 0 6.93 2.38 6.57 o 3 6 0 1882.84 2007.51 50.89 o 4 6 0 434.71 471.99 17.27 o 5 6 0 166.90 227.24 22.36 o 6 6 0 58.54 68.37 17.88 o 7 6 0 27.36 25.03 15.34 o 8 6 0 32.58 5.54 17.19 o 9 6 0 10.74 6.21 18.75 o -4 7 0 133.92 99.49 29.84 o -3 7 0 284.88 265.20 37.77 o -2 7 0 453.85 471.23 25.93 o -1 7 0 184.47 206.62 20.21 o 0 7 0 67.55 74.22 10.28 o 1 7 0 79.87 94.71 10.22 o 2 7 0 17.52 7.88 8.50 o 3 7 0 51.22 52.39 10.84 o 4 7 0 1093.01 1177.90 33.76 o 5 7 0 434.66 472.99 25.40 o 6 7 0 600.81 373.26 33.71 o 7 7 0 354.69 408.84 104.43 o 8 7 0 41.72 29.25 17.69 o 9 7 0 41.78 40.25 21.06 o -3 8 0 6.60 31.12 31.85 o -2 8 0 307.93 285.45 24.13 o -1 8 0 610.85 631.37 24.58 o 0 8 0 498.31 502.93 18.96 o 1 8 0 172.82 199.40 33.09 o 2 8 0 64.19 73.25 13.08 o 3 8 0 110.98 124.39 15.02 o 4 8 0 341.02 401.57 18.30 o 5 8 0 1246.22 1400.13 46.93 o 6 8 0 47.36 30.09 19.40 o 7 8 0 114.98 56.68 21.38 o 8 8 0 13.40 4.71 36.20 o -1 9 0 232.20 190.61 50.63 o 0 9 0 44.33 37.33 17.23 o 1 9 0 7.94 14.74 18.11 o 2 9 0 66.68 50.59 16.10 o 3 9 0 191.68 179.84 25.42 o 4 9 0 126.72 141.33 22.71 o 5 9 0 14.04 27.24 17.22 o 6 9 0 60.63 42.29 16.75 o 7 9 0 2.58 -14.28 19.36 o 1 10 0 33.55 9.24 20.58 o 2 10 0 35.27 16.18 18.99 o 3 10 0 21.44 -1.08 16.78 o 4 10 0 81.23 55.15 16.21 o 5 10 0 349.71 419.03 29.26 o 6 10 0 230.20 236.75 63.51 o -6 -10 1 3.25 10.87 14.80 o -5 -10 1 28.37 20.66 19.62 o -4 -10 1 23.97 13.95 15.18 o -3 -10 1 54.87 60.24 19.87 o -2 -10 1 211.28 155.82 49.46 o -1 -10 1 164.88 107.93 35.42 o -7 -9 1 225.76 139.00 30.49 o -6 -9 1 78.97 75.10 17.87 o -5 -9 1 7.88 4.19 15.59 o -4 -9 1 118.23 124.16 16.89 o -3 -9 1 532.37 586.34 29.32 o -2 -9 1 441.46 448.97 28.86 o -1 -9 1 344.75 309.45 25.59 o 0 -9 1 32.20 8.16 17.58 o 1 -9 1 160.79 108.90 26.76 o -8 -8 1 216.21 136.07 53.47 o -7 -8 1 66.00 42.07 20.65 o -6 -8 1 0.49 11.63 14.30 o -5 -8 1 65.79 68.91 15.80 o -4 -8 1 117.63 117.83 13.45 o -3 -8 1 117.90 141.00 16.90 o -2 -8 1 437.63 482.06 20.14 o -1 -8 1 201.72 228.52 40.84 o 0 -8 1 82.63 70.63 16.39 o 1 -8 1 120.13 99.05 21.69 o 2 -8 1 128.69 130.06 19.49 o 3 -8 1 56.82 16.73 30.06 o -9 -7 1 37.31 16.89 23.07 o -8 -7 1 2.92 -13.67 19.40 o -7 -7 1 41.55 32.61 20.49 o -6 -7 1 12.29 -0.98 11.05 o -5 -7 1 93.54 122.27 15.45 o -4 -7 1 43.64 43.33 12.37 o -3 -7 1 92.71 130.96 13.51 o -2 -7 1 706.35 714.79 21.06 o -1 -7 1 1054.51 1062.47 25.26 o 0 -7 1 507.26 506.99 18.22 o 1 -7 1 30.22 23.76 10.59 o 2 -7 1 92.54 70.79 15.96 o 3 -7 1 136.68 128.01 31.44 o 4 -7 1 242.22 130.41 29.42 o -9 -6 1 98.56 70.96 21.58 o -8 -6 1 195.24 187.96 25.20 o -7 -6 1 196.06 208.13 40.50 o -6 -6 1 58.42 51.95 12.52 o -5 -6 1 667.87 788.70 28.88 o -4 -6 1 167.07 183.00 16.39 o -3 -6 1 2579.38 2743.22 67.59 o -2 -6 1 525.70 531.40 16.32 o -1 -6 1 210.58 237.66 13.34 o 0 -6 1 5.30 -0.12 6.20 o 1 -6 1 159.95 175.93 14.31 o 2 -6 1 12.79 8.80 9.92 o 3 -6 1 135.26 137.14 15.92 o 4 -6 1 150.67 105.99 17.69 o 5 -6 1 114.24 95.94 26.77 o -9 -5 1 171.27 144.77 40.60 o -8 -5 1 76.66 79.57 19.03 o -7 -5 1 1.80 -7.48 14.05 o -6 -5 1 93.07 89.51 16.11 o -5 -5 1 520.99 552.90 19.71 o -4 -5 1 970.19 997.59 32.34 o -3 -5 1 180.20 193.85 8.78 o -2 -5 1 1473.90 1653.70 37.01 o -1 -5 1 139.80 148.89 7.54 o 0 -5 1 477.53 488.11 9.75 o 1 -5 1 37.78 40.88 5.13 o 2 -5 1 63.07 66.14 7.50 o 3 -5 1 362.27 366.82 14.16 o 4 -5 1 463.62 472.32 22.99 o 5 -5 1 369.83 375.32 51.21 o 6 -5 1 215.30 158.39 34.09 o -9 -4 1 5.14 -14.78 10.30 o -8 -4 1 130.17 100.54 18.29 o -7 -4 1 88.63 108.44 17.08 o -6 -4 1 11.53 -5.93 10.58 o -5 -4 1 2.85 1.31 7.65 o -4 -4 1 996.86 987.59 25.71 o -3 -4 1 1356.24 1309.69 33.72 o -2 -4 1 3298.33 3611.60 67.50 o -1 -4 1 4576.21 5204.81 89.29 o 0 -4 1 2.97 -0.28 2.51 o 1 -4 1 110.41 118.62 5.70 o 2 -4 1 645.39 647.40 10.65 o 3 -4 1 1167.07 1222.22 25.16 o 4 -4 1 507.62 537.34 17.28 o 5 -4 1 107.32 130.37 14.78 o 6 -4 1 2.04 -9.21 12.15 o -9 -3 1 303.44 307.43 32.68 o -8 -3 1 115.18 112.65 17.43 o -7 -3 1 237.57 191.99 18.06 o -6 -3 1 5.78 7.87 9.93 o -5 -3 1 655.37 607.14 23.06 o -4 -3 1 3473.54 3186.19 78.41 o -3 -3 1 2276.24 2151.82 54.15 o -2 -3 1 760.72 699.19 19.02 o -1 -3 1 315.96 339.84 7.85 o 0 -3 1 21.86 22.03 2.51 o 1 -3 1 393.48 405.06 6.86 o 2 -3 1 1368.22 1443.24 20.06 o 3 -3 1 12.98 12.09 3.45 o 4 -3 1 958.69 922.73 24.09 o 5 -3 1 187.74 194.59 14.86 o 6 -3 1 65.90 43.00 11.61 o 7 -3 1 30.08 18.22 13.52 o -9 -2 1 101.44 97.69 13.95 o -8 -2 1 42.75 49.14 11.10 o -7 -2 1 141.34 159.06 14.85 o -6 -2 1 169.66 197.90 11.89 o -5 -2 1 244.32 250.78 25.72 o -4 -2 1 316.85 306.56 10.66 o -3 -2 1 1555.92 1519.32 34.67 o -2 -2 1 1035.80 949.28 25.07 o -1 -2 1 902.09 981.43 19.29 o 0 -2 1 1604.48 1799.56 27.68 o 1 -2 1 356.75 361.80 6.15 o 2 -2 1 979.44 975.05 14.53 o 3 -2 1 3336.17 3296.91 47.73 o 4 -2 1 1175.55 1100.07 24.91 o 5 -2 1 2050.73 2018.22 53.62 o 6 -2 1 3.54 -2.43 8.66 o 7 -2 1 14.76 5.94 10.43 o 8 -2 1 70.47 61.32 13.11 o -9 -1 1 7.18 -12.66 10.89 o -8 -1 1 9.54 2.89 10.99 o -7 -1 1 56.70 78.59 12.55 o -6 -1 1 1.47 -4.86 7.32 o -5 -1 1 359.85 343.47 15.11 o -4 -1 1 1125.33 1023.17 22.49 o -3 -1 1 6533.13 6134.47 131.68 o -2 -1 1 2537.11 2420.07 51.90 o -1 -1 1 2245.28 2311.78 48.46 o 0 -1 1 1112.57 1253.67 28.40 o 1 -1 1 3157.41 3244.37 56.29 o 2 -1 1 3727.22 3674.76 61.76 o 3 -1 1 2793.81 2746.33 46.21 o 4 -1 1 740.44 685.10 16.57 o 5 -1 1 42.09 41.73 8.42 o 6 -1 1 602.96 570.06 18.57 o 7 -1 1 165.37 183.70 25.82 o 8 -1 1 9.98 7.34 11.60 o -9 0 1 128.65 146.21 24.01 o -8 0 1 76.60 106.35 16.40 o -7 0 1 2.07 -0.35 9.79 o -6 0 1 366.54 368.34 16.76 o -5 0 1 741.47 663.74 18.31 o -4 0 1 1530.04 1419.59 40.77 o -3 0 1 1587.92 1453.93 30.43 o -2 0 1 1366.79 1206.56 23.43 o -1 0 1 96.96 91.36 3.53 o 0 0 1 233.98 228.51 19.56 o 1 0 1 125.85 126.86 7.33 o 2 0 1 52.52 66.99 5.68 o 3 0 1 1015.62 979.80 24.20 o 4 0 1 905.65 917.98 29.13 o 5 0 1 810.35 733.78 23.08 o 6 0 1 178.00 194.73 19.92 o 7 0 1 86.59 100.40 12.83 o 8 0 1 129.64 152.83 27.02 o 9 0 1 45.90 47.24 13.41 o -8 1 1 1.98 -15.79 10.61 o -7 1 1 42.59 49.40 11.23 o -6 1 1 172.70 202.12 13.60 o -5 1 1 286.60 278.98 10.65 o -4 1 1 464.10 444.01 11.43 o -3 1 1 152.49 129.50 4.20 o -2 1 1 387.12 340.42 6.55 o -1 1 1 912.21 791.22 20.59 o 0 1 1 162.89 150.03 5.64 o 1 1 1 316.86 256.61 11.43 o 2 1 1 4721.52 4475.21 118.18 o 3 1 1 2910.99 2455.86 90.05 o 4 1 1 1410.37 1186.31 37.92 o 5 1 1 446.29 393.55 18.25 o 6 1 1 10.77 17.17 7.05 o 7 1 1 135.59 155.93 12.36 o 8 1 1 234.03 246.79 22.95 o 9 1 1 123.69 131.18 15.54 o -8 2 1 89.17 72.67 15.71 o -7 2 1 108.62 97.44 13.35 o -6 2 1 34.94 48.55 10.63 o -5 2 1 483.83 494.83 16.98 o -4 2 1 1586.83 1607.08 33.33 o -3 2 1 2448.76 2336.63 29.03 o -2 2 1 1321.60 1284.19 17.19 o -1 2 1 1282.05 1300.69 18.84 o 0 2 1 3914.13 3890.96 87.18 o 1 2 1 2036.68 2005.85 42.83 o 2 2 1 7025.34 6182.53 211.87 o 3 2 1 929.80 836.62 23.15 o 4 2 1 441.55 371.15 16.89 o 5 2 1 5.92 11.91 6.80 o 6 2 1 11.23 10.43 9.15 o 7 2 1 0.98 -8.25 11.08 o 8 2 1 23.85 8.72 11.52 o 9 2 1 43.26 43.87 12.14 o -7 3 1 8.96 6.96 15.54 o -6 3 1 1018.64 1006.95 63.64 o -5 3 1 623.85 622.38 19.86 o -4 3 1 840.07 850.03 18.70 o -3 3 1 404.59 405.79 7.54 o -2 3 1 194.85 188.56 5.01 o -1 3 1 48.95 50.36 3.06 o 0 3 1 501.62 487.92 9.51 o 1 3 1 1127.10 1102.62 24.40 o 2 3 1 984.27 1016.92 25.70 o 3 3 1 1644.62 1654.96 42.66 o 4 3 1 881.54 835.63 24.56 o 5 3 1 543.52 565.14 24.68 o 6 3 1 243.90 228.44 20.02 o 7 3 1 102.06 131.40 15.39 o 8 3 1 283.40 287.70 32.30 o 9 3 1 136.85 170.60 20.19 o -7 4 1 7.94 -29.48 28.97 o -6 4 1 7.02 -12.60 16.90 o -5 4 1 534.39 567.84 31.22 o -4 4 1 48.40 43.04 9.13 o -3 4 1 1084.95 1082.72 20.50 o -2 4 1 379.13 376.02 7.72 o -1 4 1 291.77 281.38 6.60 o 0 4 1 304.38 326.15 8.06 o 1 4 1 1047.54 1012.12 19.28 o 2 4 1 2258.05 2263.31 54.67 o 3 4 1 4739.64 4875.37 104.38 o 4 4 1 884.33 901.70 23.96 o 5 4 1 51.02 87.51 14.97 o 6 4 1 348.36 289.67 24.12 o 7 4 1 157.78 153.07 15.20 o 8 4 1 212.43 150.76 17.71 o 9 4 1 59.39 54.41 16.64 o -6 5 1 31.11 12.38 27.92 o -5 5 1 195.36 180.84 29.64 o -4 5 1 825.22 911.18 36.43 o -3 5 1 163.24 170.61 13.01 o -2 5 1 122.59 134.20 7.43 o -1 5 1 52.35 54.60 5.83 o 0 5 1 1900.43 1980.83 34.75 o 1 5 1 2285.42 2376.25 46.78 o 2 5 1 567.77 547.59 15.14 o 3 5 1 424.98 412.19 17.48 o 4 5 1 53.94 67.84 9.63 o 5 5 1 35.65 25.93 9.36 o 6 5 1 29.06 18.14 17.23 o 7 5 1 149.46 167.74 25.59 o 8 5 1 13.36 -2.20 14.01 o 9 5 1 349.83 312.42 24.20 o -5 6 1 104.88 65.91 22.67 o -4 6 1 109.68 88.20 27.79 o -3 6 1 13.16 7.94 16.61 o -2 6 1 0.31 -11.91 7.95 o -1 6 1 90.00 107.63 9.43 o 0 6 1 10.76 -0.51 6.49 o 1 6 1 891.97 977.96 22.69 o 2 6 1 706.70 783.08 20.93 o 3 6 1 870.63 977.18 27.88 o 4 6 1 1028.24 1016.68 36.31 o 5 6 1 89.96 128.41 14.23 o 6 6 1 16.26 32.96 11.06 o 7 6 1 190.35 284.80 53.77 o 8 6 1 465.91 474.12 34.16 o 9 6 1 163.95 148.19 51.70 o -4 7 1 111.06 62.87 30.54 o -3 7 1 40.33 55.13 31.72 o -2 7 1 82.03 72.22 16.32 o -1 7 1 3.78 -8.65 8.49 o 0 7 1 253.77 267.09 13.34 o 1 7 1 458.78 467.41 18.18 o 2 7 1 2158.79 2393.20 54.11 o 3 7 1 157.94 205.57 14.64 o 4 7 1 420.67 427.30 16.97 o 5 7 1 35.53 28.08 13.26 o 6 7 1 218.62 277.13 44.26 o 7 7 1 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