#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:11:45 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181150 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/29/2222976.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_2222976_Fobs loop_ _publ_author_name 'Zhang, Guo-Ying' _publ_section_title ; N-(5-Methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide ; _journal_coeditor_code BQ2155 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2138 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 91.958 _cell_angle_beta 90.936 _cell_angle_gamma 105.267 _cell_length_a 5.0797 _cell_length_b 7.9894 _cell_length_c 10.0809 _exptl_crystal_F_000 196.00 _reflns_d_resolution_high 0.8407 _cod_data_source_file bq2155Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 58.06 _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 0 527.59 551.99 1.86 o 2 0 0 2072.53 2076.32 9.31 o 3 0 0 50.37 58.52 0.89 o 4 0 0 2.53 3.57 0.49 o 5 0 0 0.01 -0.92 0.81 o -5 1 0 89.03 93.52 2.66 o -4 1 0 40.45 42.72 1.06 o -3 1 0 850.26 900.71 7.16 o -2 1 0 21.88 21.27 0.45 o -1 1 0 718.18 707.83 3.64 o 1 1 0 613.15 642.86 2.88 o 2 1 0 60.66 61.17 0.74 o 3 1 0 57.53 59.95 1.31 o 4 1 0 71.03 72.03 2.22 o 5 1 0 13.24 13.41 2.04 o -6 2 0 12.22 11.71 1.43 o -5 2 0 34.21 33.52 1.33 o -4 2 0 0.24 1.32 1.20 o -3 2 0 100.13 89.63 1.25 o -2 2 0 98.78 118.33 1.21 o -1 2 0 130.67 120.60 1.00 o 1 2 0 104.54 102.23 1.04 o 2 2 0 2718.96 2662.17 12.81 o 3 2 0 7.43 8.53 0.99 o 4 2 0 106.34 106.74 3.70 o 5 2 0 31.41 29.90 2.15 o -6 3 0 118.38 112.00 3.29 o -5 3 0 128.92 131.47 2.78 o -4 3 0 0.51 1.08 0.43 o -3 3 0 230.72 253.38 2.57 o -2 3 0 12.13 7.43 0.32 o -1 3 0 1037.23 1050.79 11.13 o 0 3 0 13.63 9.95 0.32 o 1 3 0 73.63 72.98 1.04 o 2 3 0 61.78 50.49 0.96 o 3 3 0 2.58 3.12 1.21 o 4 3 0 258.89 257.42 13.13 o 5 3 0 5.32 5.48 1.41 o -5 4 0 0.76 1.62 0.60 o -4 4 0 15.80 14.22 0.74 o -3 4 0 151.13 145.40 1.79 o -2 4 0 0.87 1.97 0.24 o -1 4 0 112.07 98.82 1.81 o 0 4 0 25.43 36.62 0.68 o 1 4 0 114.27 107.22 1.48 o 2 4 0 234.49 240.72 2.85 o 3 4 0 24.49 25.09 1.49 o 4 4 0 69.19 60.98 2.64 o -5 5 0 83.36 84.82 1.86 o -4 5 0 97.97 94.42 1.70 o -3 5 0 59.99 65.18 1.11 o -2 5 0 13.11 13.75 0.80 o -1 5 0 0.41 2.21 0.62 o 0 5 0 1.35 3.27 0.37 o 1 5 0 126.26 138.48 2.45 o 2 5 0 60.93 57.40 1.48 o 3 5 0 0.22 0.73 0.69 o 4 5 0 119.56 124.56 5.44 o -5 6 0 1.94 0.90 0.82 o -4 6 0 0.34 -0.24 0.64 o -3 6 0 18.33 16.16 1.83 o -2 6 0 137.48 135.45 3.14 o -1 6 0 214.90 206.58 7.60 o 0 6 0 37.18 32.61 0.85 o 1 6 0 426.85 423.83 4.70 o 2 6 0 126.40 125.80 2.19 o 3 6 0 109.26 110.03 4.88 o -5 7 0 47.08 43.23 2.72 o -4 7 0 82.25 89.99 2.86 o -3 7 0 22.92 21.85 1.30 o -2 7 0 97.86 100.47 2.50 o -1 7 0 50.40 48.50 3.75 o 0 7 0 28.11 26.88 1.22 o 1 7 0 41.94 41.69 1.32 o 2 7 0 1.51 2.41 0.79 o -4 8 0 10.44 10.99 2.25 o -3 8 0 14.01 12.42 1.17 o -2 8 0 71.72 71.94 2.91 o -1 8 0 7.07 7.66 1.24 o 0 8 0 282.69 293.50 5.92 o 1 8 0 72.23 75.12 2.55 o -3 9 0 1.64 3.73 2.02 o -2 9 0 32.96 35.90 2.14 o -1 9 0 0.02 -0.21 1.52 o 0 9 0 114.60 116.03 3.73 o 0 -9 1 33.65 30.31 2.20 o 1 -9 1 10.53 15.14 1.67 o 2 -9 1 6.60 7.09 0.97 o 3 -9 1 13.18 16.02 1.42 o -1 -8 1 74.19 74.99 7.80 o 0 -8 1 129.67 130.82 3.40 o 1 -8 1 4.13 4.58 1.14 o 2 -8 1 72.11 69.70 2.62 o 3 -8 1 36.87 37.20 3.46 o 4 -8 1 11.50 11.02 3.37 o -2 -7 1 0.12 0.34 0.50 o -1 -7 1 47.25 42.70 1.25 o 0 -7 1 82.69 84.83 4.76 o 1 -7 1 4.74 4.93 1.00 o 2 -7 1 1.73 3.15 1.26 o 3 -7 1 0.22 0.17 0.64 o 4 -7 1 9.92 12.21 1.76 o 5 -7 1 15.37 17.25 1.61 o -3 -6 1 19.51 15.01 1.59 o -2 -6 1 7.84 8.52 1.44 o -1 -6 1 115.51 118.66 2.07 o 0 -6 1 32.78 31.87 0.78 o 1 -6 1 51.88 51.76 1.82 o 2 -6 1 60.96 55.52 2.91 o 3 -6 1 0.42 -0.09 0.58 o 4 -6 1 65.91 60.98 1.80 o 5 -6 1 4.04 5.07 1.06 o -4 -5 1 6.66 7.93 1.15 o -3 -5 1 241.89 229.48 4.53 o -2 -5 1 4.91 4.43 0.61 o -1 -5 1 48.12 37.12 1.04 o 0 -5 1 15.15 13.05 1.43 o 1 -5 1 0.06 -0.20 0.40 o 2 -5 1 234.10 251.52 3.78 o 3 -5 1 0.69 0.63 0.49 o 4 -5 1 58.82 63.37 1.99 o 5 -5 1 0.08 0.47 0.48 o -4 -4 1 63.12 58.27 2.50 o -3 -4 1 55.86 50.76 1.24 o -2 -4 1 23.77 20.60 0.96 o -1 -4 1 1445.31 1452.66 15.50 o 0 -4 1 0.15 0.32 0.20 o 1 -4 1 1471.61 1396.23 11.46 o 2 -4 1 106.68 88.58 0.84 o 3 -4 1 0.44 0.14 0.29 o 4 -4 1 101.22 94.24 1.70 o 5 -4 1 2.41 1.67 0.56 o -5 -3 1 30.17 30.39 1.84 o -4 -3 1 26.83 34.18 1.62 o -3 -3 1 92.61 90.53 1.60 o -2 -3 1 87.42 100.78 2.53 o -1 -3 1 178.64 153.41 1.70 o 0 -3 1 357.69 391.28 4.00 o 1 -3 1 38.95 33.60 0.91 o 2 -3 1 120.86 126.66 1.44 o 3 -3 1 24.81 19.09 0.80 o 4 -3 1 235.72 245.81 6.24 o 5 -3 1 12.84 13.43 0.81 o 6 -3 1 11.81 10.93 3.37 o -5 -2 1 2.29 2.68 0.75 o -4 -2 1 12.15 11.89 1.23 o -3 -2 1 0.26 2.74 0.76 o -2 -2 1 10.93 9.99 0.48 o -1 -2 1 1272.78 1248.35 6.68 o 0 -2 1 984.91 1002.14 4.82 o 2 -2 1 25.47 23.02 0.56 o 3 -2 1 1152.71 1133.14 7.68 o 4 -2 1 57.22 56.62 1.20 o 5 -2 1 12.95 13.10 1.19 o 6 -2 1 2.57 2.78 1.09 o -5 -1 1 2.28 3.21 1.76 o -4 -1 1 263.81 249.08 2.85 o -3 -1 1 48.02 45.70 1.11 o -2 -1 1 1741.36 1737.44 9.00 o -1 -1 1 5.80 6.78 0.62 o 0 -1 1 1181.48 1103.15 2.88 o 1 -1 1 393.00 441.50 2.20 o 2 -1 1 319.95 343.66 2.38 o 3 -1 1 6.71 6.10 0.40 o 4 -1 1 20.05 20.39 0.68 o 5 -1 1 36.20 40.43 1.84 o -5 0 1 13.88 11.71 1.23 o -4 0 1 26.22 25.16 1.24 o -3 0 1 9.78 6.25 0.49 o -2 0 1 2.58 1.81 0.27 o -1 0 1 629.63 654.58 2.41 o 1 0 1 2363.89 2148.84 10.30 o 2 0 1 343.69 315.51 3.64 o 3 0 1 2004.80 1951.96 16.51 o 4 0 1 0.06 -0.51 0.61 o 5 0 1 103.33 106.17 3.11 o -5 1 1 331.82 320.80 4.16 o -4 1 1 301.95 285.30 3.23 o -3 1 1 0.84 1.59 0.49 o -2 1 1 733.42 740.53 4.42 o -1 1 1 4.84 4.61 0.44 o 0 1 1 2211.32 1983.86 5.28 o 1 1 1 41.78 46.53 1.05 o 2 1 1 52.09 62.16 1.24 o 3 1 1 34.92 35.26 1.33 o 4 1 1 0.41 -0.62 0.68 o 5 1 1 172.14 169.93 4.23 o -6 2 1 0.61 1.71 0.92 o -5 2 1 30.07 30.09 1.06 o -4 2 1 0.18 0.04 0.33 o -3 2 1 71.26 70.20 1.12 o -2 2 1 206.49 209.83 3.07 o -1 2 1 60.53 55.03 1.30 o 0 2 1 17.42 24.19 0.40 o 1 2 1 3.89 4.47 0.60 o 2 2 1 200.83 177.65 2.52 o 3 2 1 252.09 241.78 4.07 o 4 2 1 56.25 54.81 1.91 o 5 2 1 97.87 93.03 3.24 o -6 3 1 25.08 24.98 1.71 o -5 3 1 373.51 374.20 7.44 o -4 3 1 175.40 180.14 2.52 o -3 3 1 456.96 449.61 3.98 o -2 3 1 226.34 234.14 2.12 o -1 3 1 88.54 99.10 0.98 o 0 3 1 8.11 4.96 0.35 o 1 3 1 61.31 76.35 1.05 o 2 3 1 150.89 153.26 2.81 o 3 3 1 37.65 38.04 1.72 o 4 3 1 0.03 2.04 2.08 o -5 4 1 1.33 1.64 0.74 o -4 4 1 3.01 4.87 1.20 o -3 4 1 0.41 0.16 0.29 o -2 4 1 13.12 14.41 0.88 o -1 4 1 417.73 408.01 4.00 o 0 4 1 353.84 323.36 2.77 o 1 4 1 177.85 166.86 2.99 o 2 4 1 759.05 724.58 5.90 o 3 4 1 112.98 112.90 2.79 o 4 4 1 189.55 194.82 6.99 o -5 5 1 160.73 153.53 2.77 o -4 5 1 105.20 107.74 1.98 o -3 5 1 458.76 437.05 4.13 o -2 5 1 81.97 79.24 1.11 o -1 5 1 520.01 508.10 3.77 o 0 5 1 210.69 192.28 2.14 o 1 5 1 68.16 73.66 1.48 o 2 5 1 19.21 19.20 0.91 o 3 5 1 0.52 0.31 0.69 o 4 5 1 51.12 58.52 2.80 o -5 6 1 16.22 19.09 1.38 o -4 6 1 0.02 -0.72 0.68 o -3 6 1 22.10 20.45 2.13 o -2 6 1 45.55 44.75 1.60 o -1 6 1 166.41 156.20 2.92 o 0 6 1 1.33 1.13 0.47 o 1 6 1 606.20 593.88 5.95 o 2 6 1 88.64 92.70 2.38 o 3 6 1 14.38 13.22 1.53 o -5 7 1 11.37 11.76 2.21 o -4 7 1 16.49 16.73 1.45 o -3 7 1 161.86 160.26 6.76 o -2 7 1 6.54 6.57 0.86 o -1 7 1 149.00 147.91 9.23 o 0 7 1 1.07 1.13 0.47 o 1 7 1 326.71 329.42 5.23 o 2 7 1 20.30 19.85 1.50 o -4 8 1 0.67 3.25 1.43 o -3 8 1 4.56 5.37 1.15 o -2 8 1 54.65 54.45 2.23 o -1 8 1 13.83 13.96 2.32 o 0 8 1 113.33 112.24 5.25 o 1 8 1 72.86 71.09 2.57 o -3 9 1 51.92 47.13 2.39 o -2 9 1 20.58 21.43 1.74 o -1 9 1 24.91 25.48 1.65 o 0 9 1 2.85 6.86 1.43 o 0 -9 2 23.75 25.95 2.09 o 1 -9 2 38.86 36.65 3.26 o 2 -9 2 6.22 8.58 1.44 o 3 -9 2 0.54 3.11 2.85 o -1 -8 2 4.78 5.17 1.26 o 0 -8 2 33.75 40.49 2.22 o 1 -8 2 5.44 8.84 3.56 o 2 -8 2 30.15 30.48 1.90 o 3 -8 2 12.32 12.86 1.35 o 4 -8 2 0.77 0.18 0.66 o -2 -7 2 138.37 136.24 2.71 o -1 -7 2 5.48 5.13 0.73 o 0 -7 2 25.52 20.77 1.58 o 1 -7 2 0.05 -0.12 0.66 o 2 -7 2 0.42 2.80 2.52 o 3 -7 2 48.25 46.50 2.08 o 4 -7 2 0.81 0.85 0.94 o 5 -7 2 13.01 17.26 1.62 o -3 -6 2 73.74 70.31 3.11 o -2 -6 2 13.68 14.53 0.88 o -1 -6 2 7.82 8.50 1.08 o 0 -6 2 415.11 427.12 5.56 o 1 -6 2 3.06 6.63 2.67 o 2 -6 2 522.26 512.28 7.79 o 3 -6 2 34.31 33.47 2.16 o 4 -6 2 12.34 12.91 1.39 o 5 -6 2 39.63 40.12 1.98 o -4 -5 2 23.21 23.63 1.90 o -3 -5 2 26.22 33.98 1.35 o -2 -5 2 80.22 78.44 1.74 o -1 -5 2 101.69 112.51 2.36 o 0 -5 2 183.91 160.24 1.83 o 1 -5 2 63.31 61.91 1.75 o 2 -5 2 1.43 2.29 0.71 o 3 -5 2 12.68 9.76 1.01 o 4 -5 2 3.96 3.91 0.51 o 5 -5 2 56.79 55.33 2.13 o -4 -4 2 3.15 6.09 2.19 o -3 -4 2 39.63 39.67 1.21 o -2 -4 2 0.00 2.03 1.26 o -1 -4 2 4.29 7.13 0.70 o 0 -4 2 263.22 258.68 2.28 o 1 -4 2 340.04 346.69 4.23 o 2 -4 2 3335.95 3210.30 24.09 o 3 -4 2 2.56 3.74 0.42 o 4 -4 2 450.90 450.94 5.60 o 5 -4 2 24.08 25.77 1.08 o -4 -3 2 0.41 0.59 0.62 o -3 -3 2 363.12 357.65 3.88 o -2 -3 2 31.03 27.97 1.44 o -1 -3 2 1656.46 1746.42 13.34 o 0 -3 2 32.63 22.57 0.49 o 1 -3 2 880.82 862.59 3.63 o 2 -3 2 305.13 339.53 4.90 o 3 -3 2 56.53 62.54 1.05 o 4 -3 2 0.27 1.16 0.63 o 5 -3 2 6.68 6.89 1.75 o -5 -2 2 46.69 48.60 2.30 o -4 -2 2 7.01 4.32 0.73 o -3 -2 2 7.29 7.39 0.71 o -2 -2 2 1.21 0.76 0.34 o -1 -2 2 84.77 106.62 1.20 o 0 -2 2 441.80 482.81 4.81 o 1 -2 2 96.65 100.84 0.94 o 2 -2 2 427.44 457.92 3.25 o 3 -2 2 206.14 196.47 2.17 o 4 -2 2 807.21 789.93 12.46 o 5 -2 2 3.99 6.98 1.28 o -5 -1 2 12.28 12.32 3.06 o -4 -1 2 563.24 543.33 5.39 o -3 -1 2 382.72 352.18 3.39 o -2 -1 2 0.32 0.26 0.25 o -1 -1 2 1387.30 1391.28 6.54 o 0 -1 2 20.85 19.63 0.73 o 1 -1 2 2138.26 2025.26 8.27 o 2 -1 2 1.28 2.04 0.22 o 3 -1 2 43.62 45.95 0.79 o 4 -1 2 7.64 6.13 0.45 o 5 -1 2 0.09 0.60 0.75 o -5 0 2 5.70 5.51 1.10 o -4 0 2 121.73 127.29 2.86 o -3 0 2 2.90 3.19 0.55 o -2 0 2 200.68 215.11 1.82 o -1 0 2 103.28 105.47 0.71 o 0 0 2 89.57 83.63 0.85 o 1 0 2 27.15 24.91 0.72 o 2 0 2 18.96 27.72 0.62 o 3 0 2 147.98 131.51 1.17 o 4 0 2 156.03 148.98 3.23 o 5 0 2 65.53 65.79 3.38 o -5 1 2 33.68 32.95 1.21 o -4 1 2 735.15 729.88 8.54 o -3 1 2 223.94 212.13 2.53 o -2 1 2 1291.39 1311.71 7.04 o -1 1 2 775.07 753.82 2.72 o 0 1 2 167.11 182.93 3.19 o 1 1 2 185.16 215.27 1.10 o 2 1 2 148.42 173.59 2.32 o 3 1 2 48.52 42.80 1.36 o 4 1 2 9.76 8.07 1.12 o 5 1 2 0.01 0.65 1.53 o -5 2 2 80.92 78.50 1.69 o -4 2 2 10.38 13.08 0.74 o -3 2 2 3.57 7.81 1.72 o -2 2 2 9.03 9.98 0.65 o -1 2 2 0.60 1.57 0.24 o 0 2 2 688.56 659.58 3.73 o 1 2 2 205.71 187.23 2.08 o 2 2 2 283.43 310.79 4.17 o 3 2 2 698.76 664.25 8.36 o 4 2 2 51.82 49.03 2.10 o 5 2 2 191.84 195.47 6.03 o -5 3 2 0.15 0.71 0.52 o -4 3 2 344.16 329.49 6.81 o -3 3 2 194.44 211.59 2.40 o -2 3 2 1597.38 1493.50 10.01 o -1 3 2 172.06 173.69 3.88 o 0 3 2 1850.96 1933.62 10.18 o 1 3 2 494.33 512.94 3.73 o 2 3 2 157.90 147.03 2.62 o 3 3 2 1.12 2.48 0.92 o 4 3 2 5.74 7.11 1.25 o -5 4 2 85.94 85.45 2.50 o -4 4 2 98.76 101.16 1.86 o -3 4 2 3.87 5.94 0.53 o -2 4 2 45.32 46.74 0.86 o -1 4 2 149.26 147.12 1.65 o 0 4 2 214.54 207.45 2.96 o 1 4 2 7.86 13.18 1.12 o 2 4 2 733.03 710.14 5.62 o 3 4 2 54.97 58.54 2.22 o 4 4 2 32.96 40.24 4.31 o -5 5 2 102.76 101.49 2.21 o -4 5 2 5.15 6.21 1.08 o -3 5 2 119.13 121.61 1.87 o -2 5 2 397.30 393.79 7.67 o -1 5 2 38.30 40.27 0.87 o 0 5 2 422.49 431.11 4.00 o 1 5 2 1.34 1.80 1.09 o 2 5 2 689.23 686.66 9.25 o 3 5 2 44.67 43.17 2.61 o -5 6 2 112.50 112.28 3.22 o -4 6 2 53.75 54.88 1.39 o -3 6 2 19.39 20.82 0.85 o -2 6 2 0.05 0.12 0.27 o -1 6 2 206.42 206.47 2.52 o 0 6 2 25.15 24.07 1.22 o 1 6 2 283.33 272.80 3.48 o 2 6 2 106.77 101.66 2.75 o 3 6 2 0.21 2.06 3.37 o -4 7 2 36.60 34.18 1.58 o -3 7 2 174.59 170.49 5.76 o -2 7 2 127.38 124.13 2.84 o -1 7 2 111.87 106.63 2.82 o 0 7 2 85.52 85.29 2.69 o 1 7 2 6.26 5.66 0.87 o 2 7 2 24.92 25.93 2.36 o -4 8 2 14.25 14.92 1.51 o -3 8 2 23.79 25.10 1.54 o -2 8 2 1.16 0.44 0.77 o -1 8 2 0.00 -0.32 0.54 o 0 8 2 2.55 3.40 0.99 o 1 8 2 51.60 49.91 2.79 o -3 9 2 37.56 39.82 4.57 o -2 9 2 4.61 5.62 1.77 o -1 9 2 56.94 58.50 3.74 o 1 -9 3 7.23 11.38 2.58 o 2 -9 3 1.47 1.00 1.09 o -1 -8 3 1.67 2.50 1.14 o 0 -8 3 0.09 1.00 0.97 o 1 -8 3 82.34 86.97 4.86 o 2 -8 3 2.42 0.95 0.74 o 3 -8 3 150.52 149.75 10.88 o 4 -8 3 4.99 5.13 1.32 o -2 -7 3 13.91 14.54 1.06 o -1 -7 3 32.77 35.10 1.36 o 0 -7 3 83.82 83.08 5.82 o 1 -7 3 69.08 67.91 3.67 o 2 -7 3 3.78 2.99 0.70 o 3 -7 3 8.26 9.45 1.30 o 4 -7 3 0.72 3.48 1.42 o -3 -6 3 1.65 0.68 0.81 o -2 -6 3 38.84 39.69 1.48 o -1 -6 3 1.96 1.53 0.49 o 0 -6 3 16.77 14.94 0.78 o 1 -6 3 35.15 32.25 1.62 o 2 -6 3 83.89 95.04 10.00 o 3 -6 3 656.47 645.50 15.19 o 4 -6 3 8.85 6.94 1.14 o 5 -6 3 119.16 120.97 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