#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/74/2237490.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_2237490_Fobs loop_ _publ_author_name 'Al-Salahi, Rashad' 'Marzouk, Mohamed' 'Al-Omar, Mohamed A.' 'Amr, Abd El-Galil E.' 'Ng, Seik Weng' 'Tiekink, Edward R. T.' _publ_section_title ; 2-Methylsulfanyl-1,2,4-triazolo[1,5-a]quinazoline-5(4H)-thione ; _journal_coeditor_code HB7045 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o434 _journal_volume 69 _journal_year 2013 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.127 _cell_angle_gamma 90.000 _cell_length_a 10.5414 _cell_length_b 4.9335 _cell_length_c 20.0943 _exptl_crystal_F_000 512.00 _reflns_d_resolution_high 0.7682 _[local]_cod_data_source_file hb7045Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 190.64 _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+1/2' '-x, -y, -z' 'x, -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 1785.57 1734.42 19.76 o 3 0 0 12665.76 12077.16 56.58 o 4 0 0 69.63 76.64 5.17 o 5 0 0 8.01 6.00 2.56 o 6 0 0 427.41 419.56 14.22 o 7 0 0 1153.23 1146.36 22.75 o 8 0 0 1062.00 1039.96 23.46 o 9 0 0 36.28 49.24 9.18 o 10 0 0 359.62 351.82 22.87 o 11 0 0 108.55 131.08 15.40 o 12 0 0 77.64 74.71 12.98 o 13 0 0 78.89 68.87 13.04 o 1 1 0 297.27 308.71 11.01 o 2 1 0 3777.11 3680.74 38.19 o 3 1 0 65.37 75.57 4.53 o 4 1 0 4.17 14.70 2.45 o 5 1 0 39.67 41.64 3.81 o 6 1 0 1653.05 1676.05 20.93 o 7 1 0 5.91 2.49 2.77 o 8 1 0 0.06 3.20 2.86 o 9 1 0 1838.44 1828.05 29.28 o 10 1 0 42.26 44.53 6.69 o 11 1 0 0.02 0.03 4.84 o 12 1 0 13.92 19.82 6.61 o 13 1 0 5.35 12.36 7.88 o 0 2 0 196.22 207.30 11.08 o 1 2 0 447.67 451.86 11.37 o 2 2 0 352.62 415.13 15.82 o 3 2 0 635.56 642.05 16.69 o 4 2 0 257.94 264.31 17.55 o 5 2 0 62.14 58.39 7.04 o 6 2 0 379.62 378.72 16.21 o 7 2 0 610.84 609.36 25.17 o 8 2 0 66.89 60.39 11.47 o 9 2 0 10.52 7.25 8.05 o 10 2 0 0.82 4.74 8.78 o 11 2 0 2.86 9.64 10.44 o 12 2 0 47.02 49.75 14.75 o 1 3 0 608.48 609.94 16.26 o 2 3 0 2383.72 2539.99 39.17 o 3 3 0 510.81 532.47 18.75 o 4 3 0 743.35 756.99 24.76 o 5 3 0 68.82 55.48 6.77 o 6 3 0 187.88 167.94 14.90 o 7 3 0 0.14 -2.56 6.68 o 8 3 0 113.01 109.57 21.78 o 9 3 0 249.61 236.81 31.15 o 10 3 0 256.21 261.63 21.70 o 11 3 0 19.98 72.97 18.26 o 0 4 0 837.24 863.16 31.95 o 1 4 0 427.93 424.29 18.19 o 2 4 0 0.00 1.55 5.06 o 3 4 0 140.38 141.38 13.73 o 4 4 0 48.36 40.74 8.42 o 5 4 0 25.08 28.00 9.48 o 6 4 0 12.14 9.77 5.39 o 7 4 0 94.61 104.86 16.16 o 8 4 0 208.03 225.24 22.91 o 9 4 0 69.46 69.62 21.05 o 10 4 0 0.01 -3.87 8.98 o 1 5 0 18.31 20.40 8.00 o 2 5 0 123.19 112.96 14.26 o 3 5 0 2.95 5.23 5.54 o 4 5 0 335.26 368.08 24.32 o 5 5 0 57.83 66.99 23.49 o 6 5 0 2.77 -7.43 11.89 o 7 5 0 73.73 67.48 19.39 o 8 5 0 3.36 1.82 9.09 o 0 6 0 2.75 12.99 10.31 o 1 6 0 85.38 78.07 13.33 o 2 6 0 232.75 234.93 32.94 o 3 6 0 16.57 -2.08 11.18 o 4 6 0 9.01 4.50 10.46 o -13 1 1 31.51 24.08 7.17 o -12 1 1 31.90 35.90 8.21 o -11 1 1 0.80 0.15 4.93 o -10 1 1 5.42 6.71 5.12 o -9 1 1 24.00 25.59 5.28 o -8 1 1 1093.97 1132.15 21.38 o -7 1 1 135.70 142.56 6.56 o -6 1 1 648.41 676.13 13.43 o -5 1 1 275.24 231.45 8.37 o -4 1 1 1440.87 1381.99 20.20 o -3 1 1 1598.93 1663.60 20.65 o -2 1 1 6.84 11.50 3.32 o -1 1 1 1898.72 1925.02 24.72 o 0 1 1 2775.35 2758.16 21.76 o 1 1 1 584.85 564.40 11.87 o 2 1 1 90.69 88.58 6.25 o 3 1 1 2011.34 2014.83 30.61 o 4 1 1 907.41 890.89 18.86 o 5 1 1 349.92 369.22 9.94 o 6 1 1 11.56 11.62 2.64 o 7 1 1 889.08 930.88 14.60 o 8 1 1 149.36 136.45 7.17 o 9 1 1 1017.92 1029.13 27.85 o 10 1 1 229.15 231.35 13.41 o 11 1 1 82.61 79.75 8.82 o 12 1 1 13.67 0.27 4.95 o 13 1 1 0.90 9.64 7.49 o -12 2 1 15.58 16.30 8.55 o -11 2 1 17.90 19.13 10.21 o -10 2 1 17.00 5.99 7.45 o -9 2 1 18.49 33.82 12.38 o -8 2 1 313.51 321.16 20.42 o -7 2 1 216.79 221.83 15.66 o -6 2 1 1711.72 1771.21 34.90 o -5 2 1 188.75 202.94 10.23 o -4 2 1 742.14 811.31 25.82 o -3 2 1 842.81 812.60 25.09 o -2 2 1 170.15 167.02 8.73 o -1 2 1 48.43 45.94 4.17 o 0 2 1 284.63 277.26 8.98 o 1 2 1 2390.39 2270.26 24.68 o 2 2 1 1721.26 1702.63 30.38 o 3 2 1 194.94 243.48 11.87 o 4 2 1 270.84 261.96 12.09 o 5 2 1 244.32 246.40 12.38 o 6 2 1 48.73 51.35 6.54 o 7 2 1 27.68 28.12 5.37 o 8 2 1 0.36 1.08 4.69 o 9 2 1 584.78 612.20 18.84 o 10 2 1 51.75 37.49 10.48 o 11 2 1 4.25 -13.24 30.77 o 12 2 1 119.37 106.41 21.63 o -12 3 1 2.73 5.02 8.50 o -11 3 1 18.01 17.73 10.65 o -10 3 1 27.12 17.24 10.92 o -9 3 1 0.57 1.75 8.71 o -8 3 1 334.42 344.90 35.55 o -7 3 1 59.45 68.83 12.28 o -6 3 1 11.23 12.61 5.63 o -5 3 1 800.42 757.16 30.60 o -4 3 1 37.36 34.66 5.82 o -3 3 1 17.98 18.50 4.83 o -2 3 1 201.18 190.21 11.37 o -1 3 1 127.30 125.53 7.78 o 0 3 1 172.05 146.51 8.21 o 1 3 1 12.01 4.60 2.61 o 2 3 1 330.34 395.57 15.77 o 3 3 1 544.86 528.46 18.24 o 4 3 1 33.63 38.34 5.63 o 5 3 1 20.06 21.72 4.56 o 6 3 1 12.78 13.98 4.22 o 7 3 1 20.47 13.45 4.52 o 8 3 1 48.25 59.98 11.96 o 9 3 1 3.25 9.73 11.76 o 10 3 1 43.95 33.61 21.70 o 11 3 1 137.36 176.11 27.90 o -10 4 1 0.40 4.02 9.88 o -9 4 1 57.27 58.49 19.80 o -8 4 1 119.05 143.38 15.86 o -7 4 1 61.74 56.83 9.01 o -6 4 1 57.60 52.66 9.82 o -5 4 1 71.46 63.94 11.29 o -4 4 1 557.02 565.87 27.34 o -3 4 1 199.18 172.56 17.49 o -2 4 1 49.61 55.71 9.42 o -1 4 1 444.18 420.47 22.63 o 0 4 1 395.72 413.69 27.78 o 1 4 1 1.45 0.49 3.24 o 2 4 1 57.11 48.68 8.96 o 3 4 1 27.63 34.10 7.93 o 4 4 1 3.41 1.78 4.98 o 5 4 1 272.99 269.55 18.03 o 6 4 1 26.11 28.54 7.18 o 7 4 1 53.40 55.74 9.54 o 8 4 1 47.99 54.40 12.59 o 9 4 1 33.26 24.79 14.89 o 10 4 1 2.61 -7.30 12.10 o -8 5 1 12.34 -0.67 11.12 o -7 5 1 26.92 27.63 15.05 o -6 5 1 3.71 0.77 7.99 o -5 5 1 103.65 77.50 12.74 o -4 5 1 136.07 147.85 16.44 o -3 5 1 33.98 47.82 10.38 o -2 5 1 123.68 126.98 14.98 o -1 5 1 74.57 65.64 11.65 o 0 5 1 58.15 32.99 9.45 o 1 5 1 3.35 3.40 6.84 o 2 5 1 58.00 54.01 10.32 o 3 5 1 39.67 40.95 9.34 o 4 5 1 1.39 3.74 6.56 o 5 5 1 112.71 96.13 22.22 o 6 5 1 42.66 33.41 14.95 o 7 5 1 0.86 -0.36 11.45 o 8 5 1 20.78 16.46 9.42 o -4 6 1 28.19 38.13 16.46 o -3 6 1 88.38 65.77 12.63 o -2 6 1 116.66 102.34 15.18 o -1 6 1 7.31 11.91 7.31 o 0 6 1 0.92 2.22 6.85 o 1 6 1 186.94 179.35 19.06 o 2 6 1 12.89 11.62 11.60 o 3 6 1 10.52 3.26 9.88 o 4 6 1 8.99 5.67 10.00 o -13 0 2 67.55 73.78 13.50 o -12 0 2 170.17 179.80 18.98 o -11 0 2 1954.62 1943.40 56.22 o -10 0 2 54.65 59.95 11.40 o -9 0 2 521.85 525.73 26.15 o -8 0 2 1.24 0.35 3.44 o -7 0 2 417.45 442.70 14.65 o -6 0 2 367.29 353.50 13.01 o -5 0 2 2235.75 2183.17 28.58 o -4 0 2 3298.41 3132.09 91.00 o -3 0 2 325.76 344.01 17.57 o -2 0 2 721.72 682.73 20.43 o 1 0 2 9714.82 9627.62 54.82 o 2 0 2 4526.07 4507.60 67.75 o 3 0 2 4937.24 4841.16 51.01 o 4 0 2 9021.54 9301.16 83.61 o 5 0 2 212.08 220.89 13.16 o 6 0 2 1941.82 1937.97 50.16 o 7 0 2 2017.18 2017.85 34.52 o 8 0 2 18.76 17.04 4.70 o 9 0 2 6.90 4.68 5.06 o 10 0 2 9.11 14.45 6.43 o 11 0 2 491.01 490.23 27.96 o 12 0 2 35.72 36.75 11.54 o 13 0 2 63.16 76.57 22.78 o -13 1 2 43.42 38.22 8.80 o -12 1 2 106.79 104.65 11.97 o -11 1 2 128.22 123.65 12.43 o -10 1 2 6.74 1.74 5.35 o -9 1 2 75.99 78.70 7.98 o -8 1 2 0.00 2.56 3.93 o -7 1 2 53.65 48.23 4.34 o -6 1 2 1103.88 1145.72 17.29 o -5 1 2 1956.58 2154.52 21.81 o -4 1 2 330.91 323.08 10.34 o -3 1 2 307.72 268.33 9.87 o -2 1 2 16311.58 16324.42 83.72 o -1 1 2 423.91 410.26 16.42 o 0 1 2 85.02 71.35 3.62 o 1 1 2 289.04 251.47 15.13 o 2 1 2 577.26 610.18 17.51 o 3 1 2 42.90 41.13 3.87 o 4 1 2 1540.76 1544.85 27.26 o 5 1 2 306.51 256.52 8.83 o 6 1 2 151.80 144.03 5.70 o 7 1 2 123.64 117.03 5.46 o 8 1 2 17.66 10.53 3.09 o 9 1 2 181.00 174.26 8.57 o 10 1 2 5.42 3.82 4.74 o 11 1 2 1.52 9.08 4.45 o 12 1 2 124.09 152.50 16.71 o 13 1 2 110.29 148.91 29.03 o -13 2 2 19.02 16.72 8.06 o -12 2 2 36.45 44.52 10.81 o -11 2 2 30.62 40.27 14.52 o -10 2 2 27.51 15.59 10.65 o -9 2 2 2.70 -2.39 8.95 o -8 2 2 59.87 55.79 9.31 o -7 2 2 11.77 10.88 5.26 o -6 2 2 329.93 326.67 18.72 o -5 2 2 143.45 152.51 8.99 o -4 2 2 408.21 476.37 25.32 o -3 2 2 332.12 323.59 13.11 o -2 2 2 28.21 19.39 3.82 o -1 2 2 36.50 34.99 4.49 o 0 2 2 1539.62 1518.44 20.45 o 1 2 2 685.01 664.07 14.35 o 2 2 2 632.99 620.22 17.30 o 3 2 2 612.41 664.49 18.19 o 4 2 2 61.78 76.59 6.71 o 5 2 2 106.95 104.06 8.10 o 6 2 2 1.68 2.20 3.28 o 7 2 2 53.97 51.26 6.94 o 8 2 2 168.01 160.65 9.44 o 9 2 2 111.00 111.13 8.96 o 10 2 2 88.15 80.55 13.23 o 11 2 2 3.52 -3.75 8.46 o 12 2 2 16.54 24.69 10.66 o -12 3 2 2.50 -5.43 11.71 o -11 3 2 33.47 50.42 18.26 o -10 3 2 28.53 53.51 17.76 o -9 3 2 194.06 190.65 28.45 o -8 3 2 84.70 76.76 18.34 o -7 3 2 305.02 302.95 32.74 o -6 3 2 92.46 94.75 13.15 o -5 3 2 20.93 26.81 5.45 o -4 3 2 16.74 13.35 4.39 o -3 3 2 419.71 401.76 16.76 o -2 3 2 687.92 697.49 21.12 o -1 3 2 1195.06 1206.40 23.14 o 0 3 2 52.35 45.19 4.96 o 1 3 2 194.62 176.85 8.87 o 2 3 2 52.70 62.48 6.82 o 3 3 2 103.16 117.19 8.83 o 4 3 2 458.60 422.29 19.00 o 5 3 2 939.83 953.71 23.31 o 6 3 2 1071.93 1091.25 25.58 o 7 3 2 50.06 51.77 6.77 o 8 3 2 7.53 6.28 7.33 o 9 3 2 56.41 64.72 18.07 o 10 3 2 7.45 1.17 7.53 o 11 3 2 79.22 88.00 20.74 o -10 4 2 9.14 8.74 10.47 o -9 4 2 26.95 20.85 13.67 o -8 4 2 0.04 9.72 6.31 o -7 4 2 0.16 4.30 4.84 o -6 4 2 34.10 27.92 10.97 o -5 4 2 391.73 410.50 24.17 o -4 4 2 318.77 293.42 20.33 o -3 4 2 225.57 226.55 17.46 o -2 4 2 70.19 59.21 10.02 o -1 4 2 1.78 1.44 4.62 o 0 4 2 143.64 147.66 11.08 o 1 4 2 9.17 6.68 3.87 o 2 4 2 265.76 251.45 17.16 o 3 4 2 568.38 582.03 25.38 o 4 4 2 15.24 11.47 6.35 o 5 4 2 18.50 15.87 5.71 o 6 4 2 218.58 236.86 16.33 o 7 4 2 14.22 13.86 12.38 o 8 4 2 13.98 12.56 8.38 o 9 4 2 111.12 124.27 18.13 o 10 4 2 103.81 92.63 22.89 o -8 5 2 55.34 92.78 26.46 o -7 5 2 56.56 34.12 17.42 o -6 5 2 3.61 6.27 6.94 o -5 5 2 23.91 33.95 9.00 o -4 5 2 0.65 -1.85 6.36 o -3 5 2 55.30 55.86 10.74 o -2 5 2 28.70 31.51 9.13 o -1 5 2 68.52 63.58 11.63 o 0 5 2 546.57 562.94 30.00 o 1 5 2 306.31 300.93 21.73 o 2 5 2 173.09 172.23 16.45 o 3 5 2 0.01 -4.69 5.34 o 4 5 2 236.52 246.26 18.79 o 5 5 2 0.21 -2.40 8.40 o 6 5 2 53.39 47.64 17.31 o 7 5 2 103.49 137.85 28.53 o 8 5 2 0.23 0.65 8.02 o -4 6 2 7.88 19.77 14.64 o -3 6 2 6.22 8.19 7.63 o -2 6 2 113.07 115.10 16.41 o -1 6 2 21.43 19.13 8.06 o 0 6 2 52.42 69.83 15.26 o 1 6 2 1.30 -5.84 6.62 o 2 6 2 139.64 151.36 27.31 o 3 6 2 66.48 40.17 18.18 o 4 6 2 15.48 24.76 14.41 o -13 1 3 31.03 32.45 8.38 o -12 1 3 7.54 7.49 5.75 o -11 1 3 136.95 114.97 15.03 o -10 1 3 475.29 468.89 21.83 o -9 1 3 539.38 540.09 18.76 o -8 1 3 546.14 555.51 17.57 o -7 1 3 3.69 0.51 3.04 o -6 1 3 24.46 20.73 3.30 o -5 1 3 127.68 112.69 5.39 o -4 1 3 1754.29 1927.36 25.29 o -3 1 3 488.75 493.42 16.82 o -2 1 3 36342.25 36600.03 259.71 o -1 1 3 2492.51 2413.05 39.68 o 0 1 3 124.75 129.84 10.36 o 1 1 3 4449.05 4367.29 42.44 o 2 1 3 18.62 14.13 3.51 o 3 1 3 11.29 7.32 1.44 o 4 1 3 45.38 45.01 3.38 o 5 1 3 2141.36 2216.87 33.08 o 6 1 3 461.67 401.88 10.79 o 7 1 3 153.35 142.38 6.18 o 8 1 3 325.88 318.94 10.42 o 9 1 3 75.14 68.98 5.78 o 10 1 3 220.76 216.78 18.51 o 11 1 3 202.32 209.05 13.15 o 12 1 3 0.75 7.50 5.96 o 13 1 3 83.86 87.16 24.65 o -13 2 3 22.82 30.31 10.56 o -12 2 3 39.67 46.44 11.72 o -11 2 3 280.88 278.91 22.77 o -10 2 3 455.39 481.58 28.30 o -9 2 3 95.77 79.35 8.97 o -8 2 3 630.01 624.67 24.34 o -7 2 3 308.70 269.13 18.00 o -6 2 3 146.86 151.71 13.11 o -5 2 3 74.25 92.39 8.12 o -4 2 3 3564.06 3907.79 57.74 o -3 2 3 101.13 71.74 6.61 o -2 2 3 877.48 827.14 19.32 o -1 2 3 2692.37 2854.85 33.52 o 0 2 3 3207.19 3310.43 37.25 o 1 2 3 742.69 740.55 14.43 o 2 2 3 209.64 217.42 9.54 o 3 2 3 90.29 82.98 5.43 o 4 2 3 950.75 864.38 24.05 o 5 2 3 724.03 721.10 34.25 o 6 2 3 295.95 295.23 17.58 o 7 2 3 2771.47 2847.09 48.78 o 8 2 3 766.13 785.16 18.12 o 9 2 3 205.89 181.73 17.66 o 10 2 3 30.32 17.90 13.00 o 11 2 3 6.87 -13.17 29.34 o 12 2 3 45.60 43.87 13.28 o -12 3 3 3.11 13.00 13.53 o -11 3 3 1.84 -5.03 9.81 o -10 3 3 78.51 80.19 20.33 o -9 3 3 5.16 7.07 9.54 o -8 3 3 10.77 1.51 10.51 o -7 3 3 7.23 2.26 8.93 o -6 3 3 9.98 -0.49 8.97 o -5 3 3 11.41 16.00 6.33 o -4 3 3 16.20 18.40 4.76 o -3 3 3 13.23 19.53 4.92 o -2 3 3 472.47 475.60 17.70 o -1 3 3 471.63 491.75 17.17 o 0 3 3 40.84 42.74 4.98 o 1 3 3 1589.99 1653.14 25.52 o 2 3 3 542.02 567.15 17.98 o 3 3 3 920.67 998.39 26.41 o 4 3 3 424.76 432.29 17.36 o 5 3 3 8.00 6.06 3.01 o 6 3 3 122.16 124.24 8.54 o 7 3 3 411.04 423.64 27.46 o 8 3 3 3.29 1.14 4.36 o 9 3 3 82.55 99.80 14.73 o 10 3 3 0.00 9.49 9.19 o 11 3 3 0.56 12.87 10.42 o -10 4 3 3.72 14.26 12.19 o -9 4 3 45.31 34.14 10.51 o -8 4 3 0.47 1.31 5.89 o -7 4 3 16.00 16.32 7.81 o -6 4 3 592.35 583.43 30.83 o -5 4 3 69.88 89.03 12.51 o -4 4 3 14.23 15.62 7.23 o -3 4 3 92.00 77.02 11.27 o -2 4 3 0.06 -6.09 6.09 o -1 4 3 20.25 13.27 5.25 o 0 4 3 74.43 80.01 8.57 o 1 4 3 165.77 177.99 17.92 o 2 4 3 564.12 570.85 38.67 o 3 4 3 272.64 262.32 16.76 o 4 4 3 112.21 115.65 11.29 o 5 4 3 62.37 60.16 8.55 o 6 4 3 92.16 97.27 10.16 o 7 4 3 9.76 15.04 10.87 o 8 4 3 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