#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/22/2012267.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_2012267_Fobs loop_ _publ_author_name 'Lynch, Daniel E.' _publ_section_title ; 2-Amino-5-methyl-1,3,4-thiadiazole and 2-amino-5-ethyl-1,3,4-thiadiazole ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1201 _journal_page_last 1203 _journal_volume 57 _journal_year 2001 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.355 _cell_angle_gamma 90.000 _cell_length_a 8.5116 _cell_length_b 6.5690 _cell_length_c 10.2428 _exptl_crystal_F_000 240.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file gg1069Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 2-amino-5-methyl-1,3,4-thiadiazole _shelx_refln_list_code 4 _shelx_f_calc_maximum 81.48 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 3772.58 3473.09 76.28 o 4 0 0 129.95 137.94 2.91 o 6 0 0 801.94 853.80 18.72 o 8 0 0 1025.32 1127.49 32.67 o 10 0 0 0.10 -0.34 3.90 o 1 1 0 0.31 1.88 0.22 o 2 1 0 0.20 -0.03 0.23 o 3 1 0 1490.01 1429.15 21.28 o 4 1 0 920.99 921.37 14.26 o 5 1 0 404.24 384.25 5.67 o 6 1 0 90.54 93.38 1.74 o 7 1 0 26.85 23.54 0.99 o 8 1 0 0.00 1.12 0.85 o 9 1 0 4.15 6.62 1.79 o 10 1 0 34.77 28.99 3.31 o 0 2 0 173.35 155.60 5.33 o 1 2 0 57.20 53.80 1.29 o 2 2 0 564.89 544.34 10.76 o 3 2 0 166.16 186.66 2.99 o 4 2 0 6.28 5.27 0.50 o 5 2 0 82.69 75.74 1.61 o 6 2 0 104.55 98.49 2.15 o 7 2 0 284.41 275.91 5.27 o 8 2 0 4.50 4.90 1.26 o 9 2 0 3.69 3.57 1.75 o 10 2 0 0.39 3.78 3.86 o 1 3 0 23.85 27.12 1.05 o 2 3 0 695.41 684.68 14.52 o 3 3 0 9.68 10.91 0.71 o 4 3 0 646.74 662.03 11.50 o 5 3 0 1.52 1.67 0.68 o 6 3 0 25.53 22.87 1.03 o 7 3 0 7.70 7.74 0.99 o 8 3 0 95.90 88.65 3.50 o 9 3 0 16.08 16.76 2.20 o 0 4 0 118.63 125.26 4.86 o 1 4 0 596.76 603.97 13.92 o 2 4 0 23.98 28.55 1.10 o 3 4 0 14.36 13.69 0.95 o 4 4 0 3.04 2.09 0.96 o 5 4 0 43.85 48.99 1.64 o 6 4 0 1.70 0.79 0.86 o 7 4 0 456.47 468.46 11.30 o 8 4 0 6.20 4.57 1.92 o 9 4 0 75.32 72.04 4.12 o 1 5 0 1.69 1.23 0.98 o 2 5 0 68.20 68.19 1.75 o 3 5 0 529.30 589.42 13.89 o 4 5 0 296.22 312.68 6.13 o 5 5 0 99.72 103.17 3.10 o 6 5 0 1.36 2.90 1.56 o 7 5 0 10.54 9.34 2.02 o 8 5 0 1.48 1.46 2.80 o 0 6 0 608.31 655.41 20.61 o 1 6 0 72.05 69.99 2.70 o 2 6 0 17.29 15.92 1.20 o 3 6 0 0.77 0.26 0.89 o 4 6 0 1.60 2.18 0.82 o 5 6 0 8.14 5.59 0.80 o 6 6 0 57.51 64.28 3.48 o 7 6 0 8.92 12.69 3.52 o 1 7 0 39.08 37.48 2.24 o 2 7 0 8.82 7.58 1.61 o 3 7 0 144.73 153.02 8.49 o 4 7 0 6.42 6.20 2.08 o 5 7 0 74.38 71.37 5.82 o 0 8 0 27.51 26.01 4.11 o 1 8 0 3.30 6.28 2.79 o 2 8 0 37.82 35.68 2.78 o 3 8 0 1.94 1.74 2.83 o -9 0 1 1.03 2.58 2.06 o -7 0 1 253.86 264.30 6.38 o -5 0 1 165.40 139.81 4.55 o -3 0 1 25.56 24.67 0.69 o 1 0 1 1316.59 1411.77 40.64 o 3 0 1 1934.63 1956.09 37.73 o 5 0 1 56.19 47.47 1.37 o 7 0 1 11.73 12.50 1.54 o 9 0 1 49.83 54.60 4.09 o -10 1 1 14.24 12.85 3.07 o -9 1 1 77.60 72.96 2.92 o -8 1 1 450.97 465.03 9.64 o -7 1 1 380.83 389.82 6.84 o -6 1 1 169.43 155.62 2.67 o -5 1 1 1.26 0.86 0.43 o -4 1 1 0.14 2.39 0.49 o -3 1 1 761.84 809.15 12.37 o -2 1 1 1706.10 1710.01 29.31 o -1 1 1 2790.04 2671.62 52.23 o 0 1 1 2697.76 2373.37 52.80 o 1 1 1 684.70 647.22 11.48 o 2 1 1 299.40 289.69 5.01 o 3 1 1 72.33 102.33 1.67 o 4 1 1 555.71 556.38 8.96 o 5 1 1 48.99 56.08 1.44 o 6 1 1 1305.49 1352.74 24.76 o 7 1 1 232.43 239.47 5.12 o 8 1 1 192.25 197.88 5.12 o 9 1 1 1.67 1.58 1.66 o 10 1 1 0.22 1.95 4.46 o -10 2 1 53.14 49.27 3.85 o -9 2 1 28.29 28.08 2.09 o -8 2 1 0.26 0.48 0.91 o -7 2 1 55.36 52.35 1.47 o -6 2 1 307.95 338.91 5.63 o -5 2 1 124.96 122.60 2.16 o -4 2 1 2032.52 2120.41 33.25 o -3 2 1 59.12 55.69 1.17 o -2 2 1 419.42 407.54 7.49 o -1 2 1 1.76 1.07 0.29 o 0 2 1 33.72 32.64 1.00 o 1 2 1 1931.51 1846.54 54.46 o 2 2 1 1547.14 1525.07 30.27 o 3 2 1 538.93 492.78 8.38 o 4 2 1 601.36 654.96 9.83 o 5 2 1 337.89 335.37 5.78 o 6 2 1 6.10 6.33 0.62 o 7 2 1 22.43 19.31 1.30 o 8 2 1 31.12 30.16 2.04 o 9 2 1 84.85 74.83 3.59 o -10 3 1 14.50 14.34 3.46 o -9 3 1 102.10 96.09 3.70 o -8 3 1 74.51 73.84 2.46 o -7 3 1 143.25 140.72 3.05 o -6 3 1 45.23 51.82 1.70 o -5 3 1 9.49 9.38 0.76 o -4 3 1 0.29 0.35 0.48 o -3 3 1 427.40 438.09 8.35 o -2 3 1 63.24 57.42 1.33 o -1 3 1 1745.82 1668.23 46.92 o 0 3 1 224.46 235.21 5.51 o 1 3 1 319.28 286.01 5.71 o 2 3 1 3.24 3.82 0.31 o 3 3 1 39.47 45.92 1.24 o 4 3 1 14.15 11.55 0.69 o 5 3 1 243.93 230.63 4.44 o 6 3 1 36.73 29.48 1.18 o 7 3 1 110.07 98.27 3.12 o 8 3 1 46.52 42.45 2.09 o 9 3 1 0.09 0.99 2.46 o -9 4 1 28.02 26.50 3.34 o -8 4 1 0.03 -0.25 1.36 o -7 4 1 4.87 3.94 1.18 o -6 4 1 100.62 100.81 2.95 o -5 4 1 177.03 163.89 3.96 o -4 4 1 969.46 1032.97 21.61 o -3 4 1 177.41 160.40 4.57 o -2 4 1 77.46 68.00 2.11 o -1 4 1 13.52 13.69 0.94 o 0 4 1 67.71 75.35 2.50 o 1 4 1 424.53 442.38 9.22 o 2 4 1 239.99 223.35 4.69 o 3 4 1 281.99 282.86 4.88 o 4 4 1 242.45 218.33 5.31 o 5 4 1 11.07 8.24 0.74 o 6 4 1 12.04 12.63 0.89 o 7 4 1 17.39 13.72 1.51 o 8 4 1 11.49 14.64 3.49 o -8 5 1 102.21 108.91 5.94 o -7 5 1 79.82 67.03 3.03 o -6 5 1 12.75 15.86 1.57 o -5 5 1 1.11 0.78 0.95 o -4 5 1 51.17 55.90 1.86 o -3 5 1 0.31 0.46 0.76 o -2 5 1 10.11 7.16 0.79 o -1 5 1 355.53 384.22 8.33 o 0 5 1 353.28 368.38 8.32 o 1 5 1 186.70 192.91 4.65 o 2 5 1 4.35 4.83 0.65 o 3 5 1 28.11 23.80 1.22 o 4 5 1 16.04 11.61 1.29 o 5 5 1 2.67 1.99 1.20 o 6 5 1 109.24 103.44 3.36 o 7 5 1 75.22 68.45 5.00 o 8 5 1 27.52 19.99 5.15 o -7 6 1 7.40 9.21 3.08 o -6 6 1 145.40 158.55 7.23 o -5 6 1 154.96 160.07 4.28 o -4 6 1 52.18 54.42 2.61 o -3 6 1 95.81 102.37 3.28 o -2 6 1 91.22 95.76 2.54 o -1 6 1 20.26 17.67 1.47 o 0 6 1 54.52 48.64 2.17 o 1 6 1 31.54 31.49 1.67 o 2 6 1 99.58 92.07 3.21 o 3 6 1 414.11 447.62 11.45 o 4 6 1 48.00 49.12 2.36 o 5 6 1 0.15 0.97 1.64 o 6 6 1 40.74 46.88 3.53 o 7 6 1 15.41 17.36 4.51 o -6 7 1 3.27 5.75 3.14 o -5 7 1 0.84 0.99 2.01 o -4 7 1 7.91 6.94 2.23 o -3 7 1 21.01 19.13 1.62 o -2 7 1 67.57 63.38 3.46 o -1 7 1 58.59 55.81 2.67 o 0 7 1 28.32 25.86 3.02 o 1 7 1 0.01 -0.84 1.04 o 2 7 1 0.60 1.37 1.01 o 3 7 1 10.03 13.52 2.61 o 4 7 1 39.32 31.38 2.74 o 5 7 1 6.25 11.12 3.53 o -3 8 1 16.19 19.87 3.36 o -2 8 1 8.48 8.20 2.80 o -1 8 1 0.70 -0.56 2.08 o 0 8 1 0.01 -0.44 2.53 o 1 8 1 43.52 44.62 3.63 o 2 8 1 43.49 41.51 3.69 o 3 8 1 30.52 25.43 3.62 o -10 0 2 149.00 147.13 12.72 o -8 0 2 1162.46 1325.85 32.35 o -6 0 2 8.52 6.90 0.96 o -4 0 2 7.11 10.23 0.72 o -2 0 2 6638.92 6399.61 155.13 o 0 0 2 3738.15 3734.47 97.99 o 2 0 2 443.38 433.87 9.64 o 4 0 2 77.56 60.45 1.58 o 6 0 2 1241.01 1293.75 28.67 o 8 0 2 8.17 7.11 2.03 o -10 1 2 22.61 21.33 4.30 o -9 1 2 5.49 3.97 1.39 o -8 1 2 0.87 -1.10 0.98 o -7 1 2 31.99 29.69 1.05 o -6 1 2 42.46 37.39 1.03 o -5 1 2 1134.42 1109.98 19.37 o -4 1 2 99.73 87.75 1.51 o -3 1 2 846.40 796.51 19.49 o -2 1 2 3937.15 3854.70 67.88 o -1 1 2 2134.00 2083.56 50.52 o 0 1 2 466.17 409.75 9.88 o 1 1 2 1.05 1.55 0.25 o 2 1 2 1710.76 1751.86 30.23 o 3 1 2 457.39 430.61 7.02 o 4 1 2 16.66 12.97 0.66 o 5 1 2 13.39 17.52 0.80 o 6 1 2 200.65 211.24 4.20 o 7 1 2 1.31 1.72 0.82 o 8 1 2 33.45 32.41 1.81 o 9 1 2 169.68 165.97 9.45 o -10 2 2 107.84 103.20 5.58 o -9 2 2 94.31 84.87 2.98 o -8 2 2 97.54 94.65 2.61 o -7 2 2 42.83 37.91 1.25 o -6 2 2 111.51 109.84 2.22 o -5 2 2 0.79 1.91 0.60 o -4 2 2 112.04 138.50 2.40 o -3 2 2 356.02 341.55 6.20 o -2 2 2 889.59 939.52 19.92 o -1 2 2 1927.07 1794.97 45.87 o 0 2 2 91.01 77.81 1.69 o 1 2 2 19.04 19.85 0.69 o 2 2 2 114.55 115.82 2.62 o 3 2 2 0.24 -0.08 0.43 o 4 2 2 314.23 350.59 6.02 o 5 2 2 639.76 627.77 10.70 o 6 2 2 50.69 46.63 1.52 o 7 2 2 170.47 160.60 4.40 o 8 2 2 3.67 2.06 1.35 o 9 2 2 2.12 1.73 3.75 o -10 3 2 86.05 89.76 4.76 o -9 3 2 27.28 24.91 2.08 o -8 3 2 6.07 3.32 1.16 o -7 3 2 1.79 3.52 0.92 o -6 3 2 470.92 488.15 9.29 o -5 3 2 2.99 4.81 0.70 o -4 3 2 485.21 512.12 8.77 o -3 3 2 13.57 17.09 0.87 o -2 3 2 273.12 294.54 5.72 o -1 3 2 1.33 1.41 0.59 o 0 3 2 373.76 342.01 10.78 o 1 3 2 99.44 115.05 3.26 o 2 3 2 2288.12 2358.41 62.26 o 3 3 2 0.88 1.93 0.53 o 4 3 2 350.26 359.25 6.54 o 5 3 2 1.73 1.88 0.73 o 6 3 2 84.64 74.98 2.29 o 7 3 2 2.23 2.16 1.24 o 8 3 2 129.61 132.16 7.27 o 9 3 2 1.56 1.12 3.01 o -9 4 2 107.05 104.86 4.66 o -8 4 2 0.49 -0.55 1.32 o -7 4 2 36.84 36.08 2.19 o -6 4 2 30.21 32.07 1.50 o -5 4 2 6.12 4.33 0.91 o -4 4 2 49.48 52.37 1.49 o -3 4 2 116.81 108.83 3.86 o -2 4 2 9.22 7.19 0.69 o -1 4 2 1123.75 1118.26 21.76 o 0 4 2 17.49 24.28 1.00 o 1 4 2 20.29 17.09 1.61 o 2 4 2 54.11 54.07 1.66 o 3 4 2 7.71 9.06 0.97 o 4 4 2 4.53 4.58 0.90 o 5 4 2 336.13 352.73 7.54 o 6 4 2 1.07 2.03 1.02 o 7 4 2 307.16 319.73 9.87 o 8 4 2 10.94 9.93 2.83 o -8 5 2 12.31 17.57 3.19 o -7 5 2 0.13 -2.18 1.99 o -6 5 2 69.11 69.55 2.75 o -5 5 2 294.49 295.53 7.12 o -4 5 2 88.95 86.80 2.41 o -3 5 2 2.13 2.61 0.88 o -2 5 2 166.12 163.48 3.56 o -1 5 2 52.26 46.87 1.76 o 0 5 2 170.12 175.77 4.79 o 1 5 2 195.26 188.74 4.49 o 2 5 2 420.47 443.36 10.54 o 3 5 2 214.58 213.67 6.67 o 4 5 2 92.42 97.81 3.77 o 5 5 2 97.97 90.80 3.52 o 6 5 2 14.21 13.86 2.51 o 7 5 2 56.79 58.73 5.03 o -7 6 2 0.11 1.78 2.61 o -6 6 2 8.05 7.02 2.04 o -5 6 2 0.00 -1.13 1.57 o -4 6 2 18.05 16.98 1.27 o -3 6 2 12.06 11.40 1.24 o -2 6 2 162.76 170.53 4.71 o -1 6 2 14.72 12.55 1.11 o 0 6 2 141.96 149.68 4.35 o 1 6 2 33.28 31.33 1.72 o 2 6 2 0.57 2.29 1.43 o 3 6 2 1.25 3.45 1.43 o 4 6 2 0.88 1.09 1.64 o 5 6 2 0.82 1.37 1.81 o 6 6 2 137.02 139.21 8.38 o -6 7 2 0.01 0.97 3.53 o -5 7 2 161.20 163.97 7.17 o -4 7 2 14.24 13.21 1.69 o -3 7 2 146.74 150.66 4.84 o -2 7 2 2.40 0.76 1.11 o -1 7 2 28.01 25.18 1.72 o 0 7 2 33.54 32.77 2.55 o 1 7 2 80.07 85.44 5.03 o 2 7 2 5.86 6.57 2.38 o 3 7 2 68.64 76.87 4.25 o 4 7 2 4.65 3.44 2.26 o 5 7 2 20.04 23.05 3.78 o -3 8 2 21.03 16.92 3.00 o -2 8 2 20.45 16.51 2.46 o -1 8 2 29.90 32.31 3.57 o 0 8 2 12.54 11.67 3.14 o 1 8 2 0.00 -0.85 3.10 o 2 8 2 7.35 5.96 3.45 o -9 0 3 6.17 4.81 2.25 o -7 0 3 111.30 104.18 3.84 o -5 0 3 1757.00 1715.00 53.13 o -3 0 3 60.72 73.86 2.15 o -1 0 3 8.92 5.01 0.50 o 1 0 3 3828.32 4011.57 117.00 o 3 0 3 2254.63 2468.16 51.45 o 5 0 3 12.24 11.77 0.85 o 7 0 3 2.28 -0.95 1.51 o 9 0 3 203.61 206.73 23.60 o -10 1 3 155.15 155.44 6.98 o -9 1 3 265.22 248.37 13.61 o -8 1 3 102.19 93.64 2.55 o -7 1 3 103.52 100.62 2.30 o -6 1 3 41.43 50.01 1.18 o -5 1 3 199.32 192.57 4.43 o -4 1 3 1066.89 1073.44 17.60 o -3 1 3 12.44 11.52 0.56 o -2 1 3 5444.26 5295.27 134.10 o -1 1 3 3129.90 3167.66 97.61 o 0 1 3 205.28 203.96 5.06 o 1 1 3 37.50 38.51 0.99 o 2 1 3 39.43 42.81 0.93 o 3 1 3 194.53 195.40 3.34 o 4 1 3 910.34 943.10 15.62 o 5 1 3 126.79 128.59 2.51 o 6 1 3 358.21 377.40 7.28 o 7 1 3 101.36 97.15 2.93 o 8 1 3 0.65 0.30 1.49 o 9 1 3 0.30 -0.57 2.79 o -10 2 3 27.00 28.77 3.37 o -9 2 3 25.44 23.07 1.76 o -8 2 3 0.02 -0.53 0.97 o -7 2 3 49.87 45.21 1.36 o -6 2 3 523.46 528.30 8.69 o -5 2 3 3.10 2.77 0.53 o -4 2 3 182.24 157.94 3.58 o -3 2 3 149.17 155.40 3.87 o -2 2 3 138.79 159.58 3.32 o -1 2 3 30.24 30.64 0.92 o 0 2 3 218.40 231.48 5.37 o 1 2 3 715.82 733.05 13.08 o 2 2 3 579.95 571.29 11.02 o 3 2 3 122.60 110.66 2.33 o 4 2 3 27.66 27.96 0.89 o 5 2 3 315.38 325.67 5.56 o 6 2 3 35.97 36.25 1.33 o 7 2 3 1.90 1.89 1.01 o 8 2 3 257.35 253.19 10.17 o 9 2 3 28.03 27.61 4.54 o -10 3 3 20.00 18.29 3.19 o -9 3 3 104.33 100.66 5.18 o -8 3 3 25.88 24.10 1.53 o -7 3 3 27.42 30.31 1.42 o -6 3 3 14.55 10.85 0.99 o -5 3 3 20.15 22.48 1.17 o -4 3 3 106.68 108.30 2.50 o -3 3 3 569.25 570.09 10.11 o -2 3 3 316.66 333.48 7.43 o -1 3 3 9.04 15.68 1.23 o 0 3 3 220.76 207.66 4.46 o 1 3 3 43.26 46.84 1.59 o 2 3 3 5.67 6.17 0.68 o 3 3 3 314.43 312.12 5.66 o 4 3 3 0.17 1.65 0.83 o 5 3 3 698.55 729.97 15.34 o 6 3 3 21.92 16.68 1.28 o 7 3 3 0.03 0.47 1.48 o 8 3 3 5.74 4.67 2.59 o -9 4 3 15.33 12.20 3.46 o -8 4 3 21.68 19.83 1.97 o -7 4 3 60.69 50.28 3.17 o -6 4 3 503.03 567.42 12.72 o -5 4 3 41.32 32.54 1.61 o -4 4 3 198.38 222.00 4.21 o -3 4 3 13.51 13.83 0.78 o -2 4 3 21.04 18.10 0.83 o -1 4 3 2.00 2.93 0.70 o 0 4 3 210.91 210.14 7.31 o 1 4 3 245.86 276.16 7.18 o 2 4 3 664.13 674.94 18.39 o 3 4 3 15.67 11.59 1.07 o 4 4 3 0.58 0.54 0.70 o 5 4 3 0.04 0.45 1.35 o 6 4 3 90.85 97.87 3.56 o 7 4 3 39.63 36.16 2.90 o 8 4 3 175.95 161.94 8.16 o -8 5 3 91.73 115.08 5.98 o -7 5 3 42.43 39.99 3.13 o -6 5 3 21.36 21.92 1.86 o -5 5 3 8.75 7.00 1.03 o -4 5 3 7.22 6.94 1.14 o -3 5 3 9.18 9.77 0.88 o -2 5 3 592.70 609.01 13.32 o -1 5 3 279.64 294.06 7.46 o 0 5 3 198.09 191.30 5.57 o 1 5 3 7.90 6.70 1.38 o 2 5 3 72.95 66.02 2.41 o 3 5 3 0.17 1.90 1.23 o 4 5 3 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