#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/51/2235111.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_2235111_Fobs loop_ _publ_author_name 'Wu, Xin' 'Yuan, Cai-Xia' 'Ma, Ling' 'Zhai, Kai-Lu' 'Zhu, Miao-Li' _publ_section_title ; 4-[(5-Bromo-2-hydroxybenzylidene)amino]-3-propyl-1H-1,2,4-triazole-5(4H)-thione ; _journal_coeditor_code JJ2128 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1674 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 97.406 _cell_angle_beta 92.956 _cell_angle_gamma 95.916 _cell_length_a 8.0422 _cell_length_b 13.1866 _cell_length_c 13.4079 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file jj2128Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' YCX83-2 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 424.38 _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 6635.01 6363.36 155.01 o 2 0 0 835.94 780.18 19.34 o 3 0 0 42.56 43.28 9.18 o 4 0 0 1.43 0.00 10.31 o 5 0 0 0.07 9.30 13.17 o 6 0 0 387.77 430.36 28.58 o 7 0 0 123.33 96.00 29.32 o 8 0 0 137.48 205.08 53.23 o 9 0 0 79.17 73.58 53.23 o -9 1 0 0.15 39.14 50.10 o -8 1 0 23.37 23.48 43.83 o -7 1 0 297.95 305.07 25.40 o -6 1 0 10.42 11.30 16.67 o -5 1 0 24.52 24.77 13.17 o -4 1 0 179.21 159.48 13.64 o -3 1 0 135.29 131.45 10.13 o -2 1 0 355.41 384.10 16.27 o -1 1 0 52.23 53.92 4.21 o 0 1 0 40.96 51.91 4.00 o 1 1 0 7318.03 7329.48 119.69 o 2 1 0 4328.32 4070.25 71.90 o 3 1 0 6136.74 6138.86 107.15 o 4 1 0 187.16 191.74 16.55 o 5 1 0 96.65 75.35 16.67 o 6 1 0 46.72 47.35 19.94 o 7 1 0 4.07 34.03 27.41 o 8 1 0 31.89 42.05 31.53 o 9 1 0 209.03 278.66 61.05 o -9 2 0 4.31 0.00 50.10 o -8 2 0 8.66 51.00 33.84 o -7 2 0 1.87 35.02 24.37 o -6 2 0 481.19 465.26 25.15 o -5 2 0 125.45 110.97 14.15 o -4 2 0 128.82 118.28 12.55 o -3 2 0 517.36 507.09 17.07 o -2 2 0 9514.98 9437.72 157.85 o -1 2 0 6579.51 7041.07 150.94 o 0 2 0 1344.63 1349.33 37.47 o 1 2 0 8383.49 8104.38 115.06 o 2 2 0 3711.53 3437.18 62.83 o 3 2 0 2167.17 2099.06 44.77 o 4 2 0 3714.29 3565.82 71.03 o 5 2 0 578.85 620.80 29.41 o 6 2 0 2.84 5.70 19.27 o 7 2 0 2.63 9.61 27.41 o 8 2 0 6.13 2.16 31.87 o 9 2 0 1.17 21.92 48.53 o -9 3 0 139.22 266.59 46.45 o -8 3 0 96.91 112.44 43.83 o -7 3 0 160.64 172.04 28.46 o -6 3 0 2.24 0.00 21.57 o -5 3 0 934.60 904.92 29.76 o -4 3 0 83.11 85.43 11.81 o -3 3 0 536.39 552.75 24.38 o -2 3 0 19.47 8.74 9.15 o -1 3 0 1703.14 1837.61 46.32 o 0 3 0 1481.43 1469.26 25.97 o 1 3 0 1443.78 1522.92 27.22 o 2 3 0 236.46 245.45 13.33 o 3 3 0 43.24 26.88 11.17 o 4 3 0 1508.26 1392.92 42.15 o 5 3 0 1008.92 1096.06 40.12 o 6 3 0 403.50 448.03 31.43 o 7 3 0 8.07 0.00 28.08 o 8 3 0 23.09 0.00 31.59 o 9 3 0 8.20 37.57 50.10 o -9 4 0 83.82 146.31 42.79 o -8 4 0 523.51 633.07 51.46 o -7 4 0 264.20 284.36 32.09 o -6 4 0 1242.35 1291.11 48.90 o -5 4 0 403.07 442.71 20.91 o -4 4 0 192.31 167.60 18.86 o -3 4 0 260.16 270.25 18.70 o -2 4 0 1645.41 1763.23 32.14 o -1 4 0 933.49 934.05 20.91 o 0 4 0 10833.83 11158.36 158.67 o 1 4 0 3383.56 3240.79 62.27 o 2 4 0 2390.35 2305.74 40.91 o 3 4 0 190.34 204.60 15.68 o 4 4 0 1.52 0.00 13.80 o 5 4 0 13.54 46.03 24.94 o 6 4 0 19.14 24.26 25.95 o 7 4 0 107.02 87.24 34.44 o 8 4 0 0.11 14.51 34.54 o -9 5 0 0.55 83.18 68.10 o -8 5 0 50.41 90.14 36.77 o -7 5 0 846.19 899.64 98.03 o -6 5 0 237.83 260.10 30.09 o -5 5 0 2374.97 2454.03 81.33 o -4 5 0 91.93 152.57 20.49 o -3 5 0 500.70 606.97 35.32 o -2 5 0 58.16 59.35 8.26 o -1 5 0 45.89 55.95 8.46 o 0 5 0 536.12 547.21 15.40 o 1 5 0 5410.90 5127.84 126.40 o 2 5 0 257.88 223.84 12.66 o 3 5 0 431.19 412.51 20.11 o 4 5 0 1489.27 1534.08 55.81 o 5 5 0 44.04 30.12 17.86 o 6 5 0 107.55 118.22 25.69 o 7 5 0 22.06 4.22 24.82 o 8 5 0 44.44 77.43 73.58 o -9 6 0 6.02 24.35 43.83 o -8 6 0 6.64 17.56 29.22 o -7 6 0 320.07 331.94 34.17 o -6 6 0 1852.68 1900.16 83.84 o -5 6 0 1299.45 1191.81 38.90 o -4 6 0 3497.29 3453.91 76.00 o -3 6 0 4263.98 4014.45 81.20 o -2 6 0 4153.93 4672.42 74.27 o -1 6 0 1694.63 1808.03 50.36 o 0 6 0 41.04 41.32 7.53 o 1 6 0 114.51 104.16 15.31 o 2 6 0 3699.95 3512.77 72.54 o 3 6 0 1357.84 1228.03 32.23 o 4 6 0 2020.31 2047.41 46.66 o 5 6 0 1226.60 1323.20 46.55 o 6 6 0 34.97 25.83 44.62 o 7 6 0 21.61 0.00 36.53 o 8 6 0 1.32 72.26 50.10 o -8 7 0 7.63 4.50 29.62 o -7 7 0 428.84 432.65 49.58 o -6 7 0 667.54 621.32 38.51 o -5 7 0 835.14 828.55 40.37 o -4 7 0 976.53 937.22 40.18 o -3 7 0 2266.01 2099.00 57.39 o -2 7 0 4356.18 4333.03 71.41 o -1 7 0 101.73 112.75 12.21 o 0 7 0 344.88 397.57 22.74 o 1 7 0 233.51 268.28 21.08 o 2 7 0 1.32 0.00 15.95 o 3 7 0 252.00 229.03 17.20 o 4 7 0 425.93 427.18 32.09 o 5 7 0 466.95 504.78 46.33 o 6 7 0 156.98 237.36 63.40 o 7 7 0 1.13 0.00 39.29 o 8 7 0 6.59 0.00 42.02 o -8 8 0 94.26 73.04 32.95 o -7 8 0 5.04 0.00 26.52 o -6 8 0 19.68 14.22 24.55 o -5 8 0 157.82 170.91 27.29 o -4 8 0 111.03 77.78 24.00 o -3 8 0 239.00 246.31 16.95 o -2 8 0 1505.28 1367.52 33.80 o -1 8 0 4040.05 3935.86 100.85 o 0 8 0 837.63 898.36 36.07 o 1 8 0 1200.56 1198.20 47.74 o 2 8 0 253.31 235.87 29.40 o 3 8 0 329.73 354.59 28.58 o 4 8 0 223.28 209.96 28.71 o 5 8 0 102.84 172.31 46.15 o 6 8 0 83.18 106.92 40.91 o 7 8 0 25.86 77.23 101.76 o -8 9 0 113.79 57.53 32.39 o -7 9 0 569.10 529.94 40.95 o -6 9 0 118.66 81.43 28.05 o -5 9 0 1576.94 1448.27 52.93 o -4 9 0 176.14 180.72 26.07 o -3 9 0 326.69 371.76 28.23 o -2 9 0 2.93 30.54 17.71 o -1 9 0 371.51 377.02 20.64 o 0 9 0 1593.88 1502.17 50.34 o 1 9 0 10.13 0.00 19.72 o 2 9 0 624.47 621.09 45.85 o 3 9 0 134.69 108.27 25.60 o 4 9 0 72.48 60.09 25.46 o 5 9 0 12.57 19.22 36.80 o 6 9 0 0.08 0.00 51.66 o 7 9 0 16.22 0.00 46.96 o -7 10 0 7.94 7.98 29.49 o -6 10 0 634.66 579.26 40.71 o -5 10 0 116.12 119.47 27.12 o -4 10 0 1741.27 1596.37 69.84 o -3 10 0 1890.26 1902.33 56.57 o -2 10 0 1102.02 935.09 86.09 o -1 10 0 1541.37 1477.07 49.75 o 0 10 0 244.12 289.39 58.98 o 1 10 0 481.44 447.39 32.44 o 2 10 0 377.14 368.01 32.46 o 3 10 0 35.48 73.97 26.44 o 4 10 0 61.67 49.54 27.08 o 5 10 0 20.87 0.00 35.86 o 6 10 0 18.06 0.00 39.80 o -7 11 0 52.66 31.59 30.09 o -6 11 0 21.37 20.69 28.06 o -5 11 0 137.44 131.43 33.96 o -4 11 0 22.89 21.78 23.99 o -3 11 0 1056.94 1107.65 63.75 o -2 11 0 604.32 596.70 50.61 o -1 11 0 14.89 5.18 22.76 o 0 11 0 186.20 210.13 27.80 o 1 11 0 264.38 210.43 28.37 o 2 11 0 13.26 39.03 25.46 o 3 11 0 22.14 0.00 26.12 o 4 11 0 30.62 32.79 28.37 o 5 11 0 0.11 0.00 38.55 o -6 12 0 16.38 0.00 37.31 o -5 12 0 21.57 40.84 28.41 o -4 12 0 287.41 322.39 56.36 o -3 12 0 29.92 77.29 44.62 o -2 12 0 638.63 627.46 52.50 o -1 12 0 1481.01 1597.09 68.93 o 0 12 0 866.21 818.93 42.00 o 1 12 0 385.99 391.54 34.52 o 2 12 0 399.68 379.68 35.72 o 3 12 0 363.26 303.21 35.80 o 4 12 0 2.05 40.54 30.32 o 5 12 0 1.74 44.10 41.67 o -6 13 0 86.97 70.86 43.91 o -5 13 0 1.34 29.32 50.10 o -4 13 0 66.36 14.81 39.44 o -3 13 0 11.16 20.35 36.53 o -2 13 0 10.13 0.00 34.86 o -1 13 0 363.73 407.71 35.44 o 0 13 0 72.41 48.04 26.70 o 1 13 0 103.51 175.24 30.62 o 2 13 0 319.01 251.79 32.94 o 3 13 0 157.43 228.62 42.45 o 4 13 0 0.61 27.68 31.84 o -5 14 0 115.36 57.73 56.36 o -4 14 0 54.47 71.44 42.09 o -3 14 0 14.54 41.49 52.44 o -2 14 0 37.53 66.53 68.10 o -1 14 0 66.88 94.45 86.10 o 0 14 0 6.99 14.86 28.33 o 1 14 0 171.09 142.31 31.79 o 2 14 0 192.39 163.39 34.42 o 3 14 0 52.76 103.30 33.78 o -3 15 0 11.59 0.00 43.13 o -2 15 0 4.20 4.70 41.41 o -1 15 0 39.81 32.00 67.32 o 0 15 0 11.47 13.62 30.14 o 1 15 0 5.62 8.12 30.63 o -1 -15 1 0.92 14.33 30.20 o 0 -15 1 208.63 223.27 47.83 o 1 -15 1 523.41 637.24 60.76 o 2 -15 1 502.80 552.84 68.10 o 3 -15 1 128.54 117.45 62.62 o -3 -14 1 6.44 13.97 33.92 o -2 -14 1 10.04 15.52 29.49 o -1 -14 1 10.07 23.48 28.48 o 0 -14 1 75.72 76.37 28.86 o 1 -14 1 1.77 66.88 39.80 o 2 -14 1 164.03 179.62 93.93 o 3 -14 1 9.87 0.00 38.18 o 4 -14 1 30.09 16.06 40.39 o 5 -14 1 69.37 96.95 46.14 o -4 -13 1 0.06 13.21 31.78 o -3 -13 1 228.88 220.05 35.08 o -2 -13 1 116.69 76.83 29.10 o -1 -13 1 115.21 146.82 29.67 o 0 -13 1 238.59 261.66 32.26 o 1 -13 1 62.52 60.37 38.08 o 2 -13 1 10.79 0.00 35.37 o 3 -13 1 467.55 466.68 53.23 o 4 -13 1 442.57 459.40 52.36 o 5 -13 1 143.43 119.53 43.46 o 6 -13 1 361.50 430.96 55.65 o -5 -12 1 0.20 0.00 39.01 o -4 -12 1 0.06 0.00 29.16 o -3 -12 1 44.25 36.18 28.25 o -2 -12 1 64.71 67.94 26.80 o -1 -12 1 244.58 233.74 32.73 o 0 -12 1 764.73 812.79 42.34 o 1 -12 1 64.36 57.64 24.86 o 2 -12 1 75.23 55.71 34.86 o 3 -12 1 419.65 416.14 47.25 o 4 -12 1 129.21 121.06 39.44 o 5 -12 1 42.47 49.19 27.22 o 6 -12 1 169.84 146.97 33.82 o -6 -11 1 3.80 0.00 41.49 o -5 -11 1 130.12 134.69 33.34 o -4 -11 1 47.56 63.94 29.10 o -3 -11 1 0.86 0.00 25.83 o -2 -11 1 10.71 10.75 25.41 o -1 -11 1 880.55 867.41 42.55 o 0 -11 1 585.06 547.62 51.73 o 1 -11 1 630.20 650.48 48.16 o 2 -11 1 1778.03 1585.16 50.59 o 3 -11 1 1034.20 1009.90 60.14 o 4 -11 1 497.18 509.90 35.80 o 5 -11 1 2.38 2.02 26.30 o 6 -11 1 5.21 0.00 37.27 o 7 -11 1 1.47 18.53 47.29 o -6 -10 1 15.18 28.16 40.39 o -5 -10 1 139.92 123.88 43.22 o -4 -10 1 165.63 176.49 31.83 o -3 -10 1 151.21 154.24 27.65 o -2 -10 1 18.86 35.97 24.06 o -1 -10 1 158.58 181.82 26.11 o 0 -10 1 0.01 6.84 23.75 o 1 -10 1 478.66 483.26 31.49 o 2 -10 1 481.00 483.15 24.04 o 3 -10 1 14.50 0.00 20.78 o 4 -10 1 581.60 455.77 33.17 o 5 -10 1 837.05 762.22 41.73 o 6 -10 1 5.68 10.20 26.24 o 7 -10 1 11.47 0.00 53.86 o -7 -9 1 44.06 63.53 43.63 o -6 -9 1 20.53 0.00 37.07 o -5 -9 1 108.30 173.62 31.02 o -4 -9 1 380.68 399.89 36.32 o -3 -9 1 926.58 996.30 45.91 o -2 -9 1 1277.49 1297.80 47.45 o -1 -9 1 757.19 788.67 36.91 o 0 -9 1 1986.99 2010.06 54.14 o 1 -9 1 12.07 4.67 12.93 o 2 -9 1 75.11 77.60 16.27 o 3 -9 1 2768.52 2551.75 51.96 o 4 -9 1 1700.78 1560.65 72.35 o 5 -9 1 1006.95 957.82 77.43 o 6 -9 1 1358.33 1322.08 52.80 o 7 -9 1 78.93 90.40 30.80 o 8 -9 1 271.56 293.94 43.08 o -7 -8 1 27.36 20.75 71.23 o -6 -8 1 45.35 0.00 36.79 o -5 -8 1 61.75 50.85 26.09 o -4 -8 1 103.89 108.13 25.90 o -3 -8 1 297.46 330.82 28.61 o -2 -8 1 1073.39 1012.11 40.54 o -1 -8 1 213.94 182.56 23.11 o 0 -8 1 364.93 403.48 25.07 o 1 -8 1 906.49 903.36 26.70 o 2 -8 1 371.16 389.24 19.42 o 3 -8 1 161.42 153.73 15.82 o 4 -8 1 11.42 0.00 21.75 o 5 -8 1 20.40 18.63 31.03 o 6 -8 1 216.06 236.42 29.77 o 7 -8 1 892.91 927.14 66.14 o 8 -8 1 72.37 15.02 36.48 o -8 -7 1 10.39 44.96 47.75 o -7 -7 1 27.78 37.57 39.29 o -6 -7 1 53.02 9.44 33.75 o -5 -7 1 129.88 134.02 28.28 o -4 -7 1 208.17 199.55 26.36 o -3 -7 1 155.39 145.94 16.27 o -2 -7 1 136.93 146.00 19.19 o -1 -7 1 3911.60 3889.64 79.01 o 0 -7 1 4475.70 4692.47 90.60 o 1 -7 1 120.03 165.70 12.99 o 2 -7 1 127.39 104.87 12.81 o 3 -7 1 733.36 739.82 24.64 o 4 -7 1 403.71 406.44 28.58 o 5 -7 1 120.36 147.58 25.30 o 6 -7 1 296.56 331.08 32.29 o 7 -7 1 122.29 134.31 29.62 o 8 -7 1 41.98 0.00 35.22 o -8 -6 1 5.67 58.22 41.50 o -7 -6 1 4.90 0.00 35.96 o -6 -6 1 83.10 116.85 27.38 o -5 -6 1 13.82 0.00 17.73 o -4 -6 1 709.39 758.91 29.41 o -3 -6 1 2775.83 2627.55 49.83 o -2 -6 1 772.41 713.60 29.99 o -1 -6 1 314.07 283.12 26.88 o 0 -6 1 37.45 52.26 12.44 o 1 -6 1 3676.06 3817.58 62.03 o 2 -6 1 3135.25 3330.58 56.64 o 3 -6 1 337.73 328.22 16.62 o 4 -6 1 1001.51 1125.20 51.52 o 5 -6 1 457.33 454.59 31.32 o 6 -6 1 170.97 168.00 28.40 o 7 -6 1 30.83 0.00 24.86 o 8 -6 1 353.40 293.27 45.34 o 9 -6 1 172.76 278.83 66.53 o -8 -5 1 44.18 90.03 39.29 o -7 -5 1 2.28 16.73 24.50 o -6 -5 1 30.56 36.63 19.93 o -5 -5 1 298.77 324.53 23.25 o -4 -5 1 88.95 93.51 15.92 o -3 -5 1 5566.91 5531.27 88.03 o -2 -5 1 9095.28 8622.66 127.10 o -1 -5 1 3869.33 3650.68 70.62 o 0 -5 1 9364.32 9287.65 134.13 o 1 -5 1 104.42 110.32 9.93 o 2 -5 1 178.04 206.22 18.30 o 3 -5 1 311.82 326.91 21.61 o 4 -5 1 1026.62 1127.57 29.99 o 5 -5 1 355.67 352.54 20.98 o 6 -5 1 672.95 671.87 38.23 o 7 -5 1 104.42 107.05 26.99 o 8 -5 1 261.17 326.84 44.74 o 9 -5 1 39.92 5.39 39.12 o -8 -4 1 31.87 29.09 33.84 o -7 -4 1 0.94 17.46 28.57 o -6 -4 1 68.79 86.87 22.55 o -5 -4 1 54.32 30.37 17.86 o -4 -4 1 121.26 122.58 17.08 o -3 -4 1 918.83 921.70 25.94 o -2 -4 1 5049.19 5019.07 76.96 o -1 -4 1 3950.48 3680.96 133.33 o 0 -4 1 976.75 912.99 19.97 o 1 -4 1 12142.71 12270.65 174.55 o 2 -4 1 43.50 69.70 8.41 o 3 -4 1 41.76 33.65 12.20 o 4 -4 1 0.25 3.70 10.90 o 5 -4 1 335.38 341.51 20.60 o 6 -4 1 140.38 109.14 25.93 o 7 -4 1 307.47 272.52 31.27 o 8 -4 1 5.61 12.99 33.42 o 9 -4 1 64.28 66.07 39.85 o -9 -3 1 55.68 0.00 50.10 o -8 -3 1 43.03 63.09 72.79 o -7 -3 1 220.21 210.79 32.31 o -6 -3 1 383.15 452.30 30.65 o -5 -3 1 63.82 56.36 18.39 o -4 -3 1 219.50 238.89 16.06 o -3 -3 1 204.30 203.74 15.42 o -2 -3 1 211.28 231.44 11.20 o -1 -3 1 4316.70 4249.75 79.31 o 0 -3 1 15894.23 16869.93 235.16 o 1 -3 1 10717.94 11216.08 158.76 o 2 -3 1 15789.95 16009.71 225.65 o 3 -3 1 4881.74 4731.69 87.56 o 4 -3 1 886.16 862.13 26.39 o 5 -3 1 586.63 605.56 28.92 o 6 -3 1 4.01 0.00 17.17 o 7 -3 1 29.22 46.68 30.07 o 8 -3 1 242.03 341.62 44.58 o 9 -3 1 20.07 0.00 38.55 o -9 -2 1 13.26 0.00 45.40 o -8 -2 1 3.30 0.00 29.19 o -7 -2 1 1.10 0.00 21.00 o -6 -2 1 2.43 0.00 20.13 o -5 -2 1 172.05 206.90 21.71 o -4 -2 1 363.79 341.82 24.85 o -3 -2 1 2509.18 2377.40 53.64 o -2 -2 1 1536.67 1501.24 32.83 o -1 -2 1 2522.60 2631.92 41.25 o 0 -2 1 4198.76 4226.45 75.47 o 1 -2 1 8895.38 9349.71 147.10 o 2 -2 1 2476.77 2396.54 39.98 o 3 -2 1 5125.33 4824.26 74.85 o 4 -2 1 842.69 762.40 24.19 o 5 -2 1 10.02 3.76 15.59 o 6 -2 1 44.39 47.00 18.14 o 7 -2 1 99.40 77.24 68.10 o 8 -2 1 0.28 0.00 32.31 o 9 -2 1 29.52 50.10 53.23 o -9 -1 1 72.99 92.36 51.66 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