#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:11:14 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180977 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/57/2205792.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_2205792_Fobs loop_ _publ_author_name 'Wen, Li-Rong' 'Ke, Zi-Qin' 'Li, Ming' 'Guo, Wei-Si' _publ_section_title ; 3-(1,5-Dimethylpyrazol-4-yl)-4-phenyl-1H-1,2,4-triazole-5(4H)-thione ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1436 _journal_page_last o1438 _journal_volume 61 _journal_year 2005 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.879 _cell_angle_gamma 90.000 _cell_length_a 8.3633 _cell_length_b 6.8981 _cell_length_c 11.5239 _exptl_crystal_F_000 284.00 _reflns_d_resolution_high 0.8405 _cod_data_source_file rz6065Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 41206D in P2(1)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 127.59 _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+1/2, -z' '-x, -y, -z' 'x, -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 1 0 0 677.66 686.25 39.94 o 2 0 0 629.43 615.24 25.65 o 3 0 0 39.75 45.28 3.26 o 4 0 0 213.96 240.80 10.13 o 5 0 0 0.55 0.82 0.59 o 6 0 0 32.57 33.90 4.53 o 7 0 0 218.99 221.06 13.43 o 8 0 0 206.62 202.80 12.58 o 9 0 0 90.37 109.38 7.43 o 1 1 0 409.18 415.57 12.37 o 2 1 0 218.28 235.66 8.05 o 3 1 0 0.86 -0.36 0.40 o 4 1 0 281.71 270.70 8.07 o 5 1 0 207.01 202.81 6.10 o 6 1 0 0.55 0.43 0.70 o 7 1 0 87.87 87.40 3.85 o 8 1 0 24.02 26.63 2.03 o 9 1 0 21.66 23.67 3.07 o 0 2 0 16277.95 14626.24 870.66 o 1 2 0 76.54 72.70 1.99 o 2 2 0 14.01 13.78 0.48 o 3 2 0 251.74 242.01 8.29 o 4 2 0 254.54 272.52 9.36 o 5 2 0 2.64 3.77 0.66 o 6 2 0 62.58 59.06 2.43 o 7 2 0 91.41 90.08 4.46 o 8 2 0 168.12 162.84 7.22 o 9 2 0 25.39 30.79 4.14 o 1 3 0 136.89 141.13 3.83 o 2 3 0 97.82 104.55 2.87 o 3 3 0 0.14 0.08 0.40 o 4 3 0 65.39 61.98 2.34 o 5 3 0 127.20 127.46 4.55 o 6 3 0 0.38 -0.07 0.79 o 7 3 0 17.94 15.33 1.25 o 8 3 0 40.06 42.39 2.11 o 9 3 0 21.10 22.66 4.20 o 0 4 0 3304.46 3129.32 134.94 o 1 4 0 0.07 0.13 0.38 o 2 4 0 9.59 7.55 0.46 o 3 4 0 50.59 45.51 1.57 o 4 4 0 60.24 63.25 2.43 o 5 4 0 3.58 4.31 0.78 o 6 4 0 22.78 28.08 2.14 o 7 4 0 36.17 36.94 1.85 o 8 4 0 67.60 66.56 3.73 o 1 5 0 0.47 1.26 0.47 o 2 5 0 3.63 3.26 0.59 o 3 5 0 4.10 3.77 2.47 o 4 5 0 22.72 21.16 3.91 o 5 5 0 22.25 22.23 1.68 o 6 5 0 0.20 -1.38 1.29 o 7 5 0 9.21 10.02 1.76 o 0 6 0 683.69 657.56 28.54 o 1 6 0 9.39 7.62 1.14 o 2 6 0 2.83 2.23 1.14 o 3 6 0 1.54 0.51 1.39 o 4 6 0 6.92 5.44 1.35 o 5 6 0 1.09 0.24 1.33 o 6 6 0 2.06 2.66 1.66 o 1 7 0 0.34 -0.82 1.30 o 2 7 0 0.03 0.96 1.28 o 3 7 0 0.29 -0.59 1.35 o 4 7 0 1.56 1.35 1.49 o 5 7 0 6.52 7.54 3.02 o 1 8 0 1.00 1.62 1.72 o 2 8 0 0.55 -0.67 1.75 o -9 0 1 29.33 35.44 3.57 o -8 0 1 0.65 2.02 1.96 o -7 0 1 57.36 56.21 4.13 o -6 0 1 2.14 1.24 0.71 o -5 0 1 3.75 1.40 0.57 o -4 0 1 162.45 162.64 6.90 o -3 0 1 1150.41 1202.94 71.63 o -2 0 1 104.34 110.59 4.69 o -1 0 1 70.45 70.20 2.56 o 0 0 1 1939.49 1791.94 77.28 o 1 0 1 1281.66 1374.95 57.46 o 2 0 1 2627.47 2796.22 116.26 o 3 0 1 451.73 502.01 21.00 o 4 0 1 131.44 151.97 6.46 o 5 0 1 280.25 251.08 10.63 o 6 0 1 58.79 61.34 2.88 o 7 0 1 194.53 205.26 12.52 o 8 0 1 16.50 13.87 2.19 o 9 0 1 9.77 10.31 2.71 o -9 1 1 71.72 75.43 3.86 o -8 1 1 22.66 25.07 1.93 o -7 1 1 0.23 0.03 0.78 o -6 1 1 60.59 63.13 2.44 o -5 1 1 85.38 66.53 2.49 o -4 1 1 7.25 9.33 0.49 o -3 1 1 1088.90 1022.98 30.19 o -2 1 1 2196.09 2187.49 73.97 o -1 1 1 1388.91 1396.14 37.16 o 0 1 1 3094.28 3120.16 108.89 o 1 1 1 749.87 715.32 19.05 o 2 1 1 687.16 724.80 21.38 o 3 1 1 674.59 724.17 21.40 o 4 1 1 11.25 8.01 0.86 o 5 1 1 0.30 0.92 0.42 o 6 1 1 352.92 351.50 12.06 o 7 1 1 377.97 346.11 12.12 o 8 1 1 49.31 38.30 3.94 o 9 1 1 5.89 5.49 2.03 o -9 2 1 11.21 11.63 1.76 o -8 2 1 13.67 12.08 1.61 o -7 2 1 0.13 -0.64 1.08 o -6 2 1 8.77 10.87 1.08 o -5 2 1 0.25 0.20 0.59 o -4 2 1 113.27 105.27 3.73 o -3 2 1 826.22 850.68 28.84 o -2 2 1 158.74 163.09 4.40 o -1 2 1 2207.33 2183.94 58.08 o 0 2 1 5026.38 5073.34 176.99 o 1 2 1 948.11 946.44 28.38 o 2 2 1 5.06 4.05 0.32 o 3 2 1 48.77 45.92 1.74 o 4 2 1 71.79 79.67 2.90 o 5 2 1 285.04 290.40 12.28 o 6 2 1 34.16 29.65 1.46 o 7 2 1 135.51 136.40 4.93 o 8 2 1 1.98 1.76 3.78 o 9 2 1 25.41 31.29 2.37 o -9 3 1 13.82 15.19 2.47 o -8 3 1 40.60 43.72 3.82 o -7 3 1 0.97 -0.61 0.89 o -6 3 1 75.79 78.44 3.01 o -5 3 1 6.77 4.77 0.99 o -4 3 1 0.13 0.10 0.55 o -3 3 1 536.95 519.28 13.92 o -2 3 1 180.47 163.08 4.41 o -1 3 1 608.27 647.57 15.90 o 0 3 1 377.71 375.08 13.17 o 1 3 1 119.55 123.05 3.78 o 2 3 1 43.95 45.70 1.34 o 3 3 1 427.94 439.59 11.71 o 4 3 1 35.16 40.72 1.64 o 5 3 1 8.10 9.46 1.53 o 6 3 1 191.53 185.02 6.55 o 7 3 1 162.57 158.06 5.73 o 8 3 1 20.19 21.16 1.91 o 9 3 1 0.89 1.92 2.43 o -8 4 1 4.40 3.06 1.24 o -7 4 1 0.16 1.40 0.99 o -6 4 1 5.45 8.16 0.98 o -5 4 1 0.72 0.23 0.78 o -4 4 1 44.43 44.67 1.80 o -3 4 1 176.46 182.57 6.35 o -2 4 1 3.41 1.94 0.35 o -1 4 1 330.54 321.00 8.77 o 0 4 1 835.62 821.61 35.59 o 1 4 1 127.87 121.88 4.43 o 2 4 1 26.33 25.02 1.28 o 3 4 1 4.59 4.37 0.90 o 4 4 1 30.06 32.32 1.45 o 5 4 1 88.10 93.74 3.50 o 6 4 1 15.45 11.40 1.40 o 7 4 1 55.00 59.97 3.23 o 8 4 1 1.88 0.68 1.62 o -7 5 1 0.32 1.11 1.92 o -6 5 1 17.86 21.03 1.80 o -5 5 1 0.44 0.63 1.15 o -4 5 1 0.61 -0.25 0.86 o -3 5 1 34.53 36.42 1.38 o -2 5 1 98.64 101.35 2.91 o -1 5 1 123.79 118.71 3.36 o 0 5 1 209.42 203.02 6.35 o 1 5 1 2.03 1.97 0.98 o 2 5 1 38.87 34.44 1.52 o 3 5 1 62.13 62.22 3.05 o 4 5 1 0.42 2.18 1.61 o 5 5 1 0.70 0.80 1.16 o 6 5 1 42.20 52.23 2.94 o 7 5 1 54.03 53.01 3.53 o -6 6 1 0.20 1.49 1.39 o -5 6 1 2.38 1.98 1.32 o -4 6 1 11.92 11.91 1.38 o -3 6 1 32.85 36.91 5.00 o -2 6 1 2.28 1.08 2.03 o -1 6 1 30.08 34.26 2.19 o 0 6 1 104.10 101.90 3.39 o 1 6 1 18.32 18.67 0.90 o 2 6 1 10.74 10.30 1.03 o 3 6 1 3.61 0.43 1.13 o 4 6 1 23.10 20.63 1.78 o 5 6 1 20.16 19.31 2.66 o 6 6 1 5.30 6.30 1.69 o -5 7 1 0.80 2.16 2.14 o -4 7 1 0.01 0.17 1.41 o -3 7 1 4.17 5.79 1.73 o -2 7 1 8.02 6.51 1.42 o -1 7 1 28.37 28.13 1.99 o 0 7 1 25.32 26.07 1.94 o 1 7 1 0.00 -0.80 1.06 o 2 7 1 7.15 8.24 1.46 o 3 7 1 13.28 14.67 1.76 o 4 7 1 0.19 1.62 2.40 o 5 7 1 0.04 -0.86 2.30 o -2 8 1 0.01 -0.29 1.76 o -1 8 1 11.49 10.07 1.80 o 0 8 1 27.57 24.11 3.10 o 1 8 1 2.06 1.42 1.63 o 2 8 1 0.04 -0.10 1.79 o -9 0 2 40.31 48.06 4.01 o -8 0 2 72.86 69.76 5.00 o -7 0 2 336.75 312.22 18.64 o -6 0 2 57.15 57.99 4.37 o -5 0 2 487.57 506.95 21.19 o -4 0 2 46.35 41.76 1.96 o -3 0 2 443.04 465.88 16.26 o -2 0 2 1807.47 1838.00 63.71 o -1 0 2 536.11 502.02 17.43 o 0 0 2 66.20 76.56 3.35 o 1 0 2 1757.31 1650.52 68.76 o 2 0 2 4460.83 4599.11 191.11 o 3 0 2 226.32 234.25 9.85 o 4 0 2 1342.25 1378.65 57.47 o 5 0 2 120.76 125.20 5.46 o 6 0 2 355.95 350.81 14.69 o 7 0 2 65.12 71.63 4.96 o 8 0 2 0.15 -0.80 1.93 o 9 0 2 2.33 0.94 2.38 o -9 1 2 13.08 14.56 2.43 o -8 1 2 13.75 8.28 1.39 o -7 1 2 38.09 39.87 1.77 o -6 1 2 3.53 3.01 0.69 o -5 1 2 317.31 329.54 9.81 o -4 1 2 1.92 0.58 0.28 o -3 1 2 143.45 152.52 4.16 o -2 1 2 477.67 472.76 12.62 o -1 1 2 3373.53 3286.51 87.44 o 0 1 2 536.23 572.16 20.00 o 1 1 2 152.70 172.96 5.29 o 2 1 2 1380.88 1399.56 41.19 o 3 1 2 79.85 92.39 2.84 o 4 1 2 293.73 329.04 9.78 o 5 1 2 117.56 118.29 3.67 o 6 1 2 25.39 31.54 3.46 o 7 1 2 358.24 342.53 14.44 o 8 1 2 44.16 50.05 2.88 o 9 1 2 37.69 41.35 2.77 o -9 2 2 12.16 11.84 3.20 o -8 2 2 165.06 169.15 6.08 o -7 2 2 107.45 96.37 3.63 o -6 2 2 67.05 77.06 2.90 o -5 2 2 103.74 97.30 3.54 o -4 2 2 124.65 125.44 3.75 o -3 2 2 329.08 324.03 8.70 o -2 2 2 395.25 355.08 9.51 o -1 2 2 94.95 97.31 2.66 o 0 2 2 22.42 27.35 1.10 o 1 2 2 9.65 6.45 0.55 o 2 2 2 110.29 109.68 3.00 o 3 2 2 29.22 27.63 0.97 o 4 2 2 391.61 396.79 16.66 o 5 2 2 280.69 309.89 10.67 o 6 2 2 296.23 309.86 10.72 o 7 2 2 40.06 50.87 3.46 o 8 2 2 0.97 2.94 1.71 o 9 2 2 0.76 1.33 1.65 o -9 3 2 30.48 29.20 2.30 o -8 3 2 11.66 15.42 2.19 o -7 3 2 0.74 1.04 0.93 o -6 3 2 9.62 9.38 1.40 o -5 3 2 83.69 81.15 3.09 o -4 3 2 2.61 0.22 0.56 o -3 3 2 123.27 130.23 3.27 o -2 3 2 174.90 165.48 4.13 o -1 3 2 1507.13 1497.89 39.84 o 0 3 2 66.44 70.59 2.22 o 1 3 2 52.09 62.03 2.54 o 2 3 2 285.51 291.13 7.83 o 3 3 2 52.34 54.03 1.57 o 4 3 2 10.48 10.15 1.02 o 5 3 2 59.67 64.43 2.51 o 6 3 2 21.10 27.29 1.82 o 7 3 2 187.50 190.62 6.80 o 8 3 2 21.71 28.36 3.19 o -8 4 2 50.49 48.36 2.87 o -7 4 2 47.01 50.71 2.31 o -6 4 2 25.39 26.20 1.74 o -5 4 2 42.63 42.45 1.59 o -4 4 2 37.01 39.00 1.43 o -3 4 2 91.52 85.06 2.73 o -2 4 2 115.19 99.96 2.57 o -1 4 2 11.21 12.31 0.63 o 0 4 2 2.80 3.02 0.41 o 1 4 2 9.21 10.01 0.79 o 2 4 2 42.32 41.45 1.47 o 3 4 2 8.00 7.16 0.75 o 4 4 2 172.76 173.52 10.80 o 5 4 2 76.68 79.34 10.19 o 6 4 2 97.60 101.48 4.76 o 7 4 2 12.47 10.68 2.00 o 8 4 2 0.99 -3.05 2.62 o -7 5 2 3.78 5.78 1.04 o -6 5 2 4.81 2.96 0.91 o -5 5 2 45.17 45.05 2.47 o -4 5 2 2.88 2.60 0.68 o -3 5 2 13.53 12.88 0.94 o -2 5 2 16.25 13.71 1.56 o -1 5 2 183.34 192.26 6.04 o 0 5 2 7.71 8.06 1.29 o 1 5 2 0.26 -0.65 0.66 o 2 5 2 90.85 92.96 3.49 o 3 5 2 3.07 2.33 0.84 o 4 5 2 27.29 24.14 1.72 o 5 5 2 21.50 20.60 1.71 o 6 5 2 1.95 -0.08 1.39 o 7 5 2 78.05 72.70 5.43 o -6 6 2 9.56 8.18 1.62 o -5 6 2 11.64 9.12 1.78 o -4 6 2 3.43 4.56 1.25 o -3 6 2 8.25 8.96 1.47 o -2 6 2 30.34 31.96 2.01 o -1 6 2 0.64 0.73 0.68 o 0 6 2 0.68 -0.68 0.77 o 1 6 2 10.74 7.90 0.81 o 2 6 2 25.77 22.00 1.31 o 3 6 2 5.00 3.57 1.64 o 4 6 2 37.20 35.63 4.88 o 5 6 2 8.44 10.70 1.65 o 6 6 2 11.57 11.85 1.92 o -5 7 2 10.79 9.81 2.53 o -4 7 2 0.06 0.29 1.50 o -3 7 2 2.88 0.17 1.31 o -2 7 2 0.57 0.03 1.42 o -1 7 2 41.57 50.57 2.89 o 0 7 2 0.01 -0.06 0.92 o 1 7 2 0.14 0.13 1.00 o 2 7 2 7.89 4.27 2.21 o 3 7 2 0.18 1.36 2.28 o 4 7 2 5.32 1.98 2.44 o -1 8 2 0.06 1.29 1.73 o 0 8 2 1.00 -1.30 2.43 o 1 8 2 0.32 0.59 1.52 o -9 0 3 1.11 1.07 1.99 o -8 0 3 4.02 8.21 2.09 o -7 0 3 402.58 376.83 22.37 o -6 0 3 131.72 152.97 6.57 o -5 0 3 406.33 430.59 15.05 o -4 0 3 413.00 383.19 13.44 o -3 0 3 577.22 569.82 19.86 o -2 0 3 0.14 0.00 0.28 o -1 0 3 296.28 310.97 10.85 o 0 0 3 402.33 425.83 25.47 o 1 0 3 560.77 588.71 35.16 o 2 0 3 474.99 489.02 20.43 o 3 0 3 23.01 19.66 1.09 o 4 0 3 212.37 184.04 7.85 o 5 0 3 1350.28 1337.91 55.87 o 6 0 3 120.43 116.17 5.16 o 7 0 3 8.62 11.27 2.03 o 8 0 3 46.80 52.28 4.05 o 9 0 3 40.08 36.65 3.56 o -9 1 3 70.02 70.53 3.86 o -8 1 3 12.71 13.58 1.56 o -7 1 3 161.78 164.70 5.86 o -6 1 3 33.65 37.19 1.41 o -5 1 3 433.12 418.98 11.29 o -4 1 3 235.28 226.87 5.67 o -3 1 3 0.00 0.95 0.32 o -2 1 3 49.52 53.52 1.53 o -1 1 3 151.04 146.12 3.93 o 0 1 3 372.01 364.17 12.78 o 1 1 3 552.87 561.39 19.22 o 2 1 3 610.15 603.13 17.81 o 3 1 3 568.77 595.71 17.60 o 4 1 3 591.95 617.34 18.28 o 5 1 3 128.78 135.81 4.20 o 6 1 3 2.49 1.17 0.82 o 7 1 3 70.71 67.12 3.31 o 8 1 3 2.42 0.28 1.37 o 9 1 3 2.48 3.51 1.76 o -9 2 3 9.91 10.99 1.84 o -8 2 3 43.52 45.88 3.64 o -7 2 3 305.66 284.80 8.73 o -6 2 3 2.90 4.43 1.69 o -5 2 3 31.49 29.83 1.29 o -4 2 3 164.33 161.49 4.42 o -3 2 3 132.22 122.75 3.38 o -2 2 3 0.03 0.33 0.36 o -1 2 3 68.53 72.43 2.02 o 0 2 3 10.90 13.11 0.68 o 1 2 3 257.65 245.47 7.41 o 2 2 3 1.62 0.53 0.38 o 3 2 3 209.87 201.08 6.04 o 4 2 3 20.61 24.07 1.69 o 5 2 3 548.59 550.22 18.78 o 6 2 3 68.10 60.28 2.43 o 7 2 3 1.52 0.37 0.98 o 8 2 3 37.28 41.62 2.61 o 9 2 3 25.29 21.84 3.38 o -9 3 3 29.38 35.74 4.65 o -8 3 3 22.75 21.25 1.28 o -7 3 3 13.19 12.86 1.14 o -6 3 3 91.53 91.77 3.01 o -5 3 3 171.17 163.59 5.06 o -4 3 3 258.00 250.14 7.60 o -3 3 3 9.68 9.61 0.93 o -2 3 3 21.44 19.53 0.70 o -1 3 3 135.86 137.12 3.73 o 0 3 3 18.11 21.53 0.99 o 1 3 3 154.83 146.18 6.50 o 2 3 3 17.00 17.35 0.90 o 3 3 3 0.30 -0.33 0.40 o 4 3 3 333.12 325.87 11.20 o 5 3 3 129.39 129.99 4.65 o 6 3 3 6.53 6.59 1.01 o 7 3 3 58.54 57.98 3.14 o 8 3 3 2.46 0.10 3.45 o -8 4 3 11.80 10.45 1.14 o -7 4 3 148.29 147.93 4.71 o -6 4 3 12.08 14.68 1.00 o -5 4 3 12.56 13.66 0.90 o -4 4 3 36.85 38.24 1.43 o -3 4 3 32.62 35.74 1.92 o -2 4 3 1.64 1.59 0.50 o -1 4 3 10.53 9.71 0.75 o 0 4 3 49.03 49.97 2.00 o 1 4 3 34.13 34.36 1.73 o 2 4 3 4.56 4.01 0.57 o 3 4 3 32.56 34.57 1.57 o 4 4 3 0.92 -0.40 1.27 o 5 4 3 189.10 208.59 12.96 o 6 4 3 32.75 29.02 2.44 o 7 4 3 3.28 5.80 1.71 o 8 4 3 12.00 12.62 2.05 o -7 5 3 27.71 30.04 1.55 o -6 5 3 14.54 14.81 1.36 o -5 5 3 58.08 59.74 2.81 o -4 5 3 41.53 40.59 1.83 o -3 5 3 0.80 1.42 0.73 o -2 5 3 27.54 27.32 1.35 o -1 5 3 0.42 -0.07 0.61 o 0 5 3 1.02 0.61 0.75 o 1 5 3 14.51 15.11 1.00 o 2 5 3 50.93 51.28 1.83 o 3 5 3 14.32 16.42 1.34 o 4 5 3 64.82 59.19 3.05 o 5 5 3 13.02 9.03 1.40 o 6 5 3 0.21 0.04 1.41 o 7 5 3 17.76 14.09 1.99 o -6 6 3 17.13 14.48 1.74 o -5 6 3 9.23 9.08 2.30 o -4 6 3 12.25 15.62 1.63 o -3 6 3 2.07 1.40 1.92 o -2 6 3 3.54 3.69 1.18 o -1 6 3 1.89 1.62 0.87 o 0 6 3 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