#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2014396.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_2014396_Fobs loop_ _publ_author_name 'Boechat, Nubia' 'Ferreira, Sabrina B.' 'Glidewell, Christopher' 'Low, John N.' 'Skakle, Janet M. S.' 'Wardell, Solange M. S. V.' _publ_section_title ; 2-Amino-5-trifluoromethyl-1,3,4-thiadiazole and a redetermination of 2-amino-1,3,4-thiadiazole, both at 120K: chains of edge-fused R~2~^2^(8) and R~4~^4^(10) rings, and sheets of R~2~^2^(8) and R~6~^6^(20) rings ; _journal_coeditor_code SK1892 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o42 _journal_page_last o44 _journal_volume 62 _journal_year 2006 _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 116.656 _cell_angle_gamma 90.000 _cell_length_a 9.1082 _cell_length_b 6.9373 _cell_length_c 10.8048 _exptl_crystal_F_000 336.00 _reflns_d_resolution_high 0.7707 _[local]_cod_data_source_file sk1892IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' s739m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 100.51 _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 5312.58 5160.20 216.23 o 3 0 0 42.56 43.96 2.69 o 4 0 0 469.87 451.64 22.90 o 5 0 0 2117.43 2251.85 117.33 o 6 0 0 201.18 198.75 10.82 o 7 0 0 0.01 1.97 2.96 o 8 0 0 676.55 687.65 37.12 o 9 0 0 154.65 143.54 9.63 o 10 0 0 58.52 63.92 8.28 o 1 1 0 225.43 213.34 7.30 o 2 1 0 10102.06 9567.68 245.76 o 3 1 0 63.95 69.66 2.07 o 4 1 0 274.05 272.10 7.68 o 5 1 0 233.02 210.66 5.93 o 6 1 0 240.92 219.19 5.85 o 7 1 0 168.82 174.25 6.36 o 8 1 0 12.42 10.07 2.58 o 9 1 0 19.24 20.71 3.54 o 10 1 0 4.74 13.00 6.58 o 0 2 0 2145.34 1931.30 59.59 o 1 2 0 415.38 376.55 7.36 o 2 2 0 3.38 -0.95 0.95 o 3 2 0 201.49 218.90 7.90 o 4 2 0 974.87 1034.89 23.10 o 5 2 0 118.92 121.54 4.57 o 6 2 0 167.39 171.14 5.46 o 7 2 0 3.20 -0.95 2.01 o 8 2 0 3.42 1.77 2.50 o 9 2 0 17.43 10.65 5.05 o 10 2 0 11.78 11.12 6.92 o 1 3 0 5133.40 5066.55 133.39 o 2 3 0 545.32 533.85 13.72 o 3 3 0 1339.82 1398.75 32.88 o 4 3 0 105.45 114.42 4.80 o 5 3 0 586.29 645.70 24.29 o 6 3 0 0.05 0.92 3.82 o 7 3 0 50.77 50.17 5.12 o 8 3 0 57.47 71.98 7.66 o 9 3 0 23.45 25.82 7.82 o 0 4 0 108.96 99.02 5.07 o 1 4 0 264.25 276.38 8.85 o 2 4 0 0.11 -1.32 1.32 o 3 4 0 300.46 265.90 7.13 o 4 4 0 775.44 783.43 29.73 o 5 4 0 0.01 0.40 2.08 o 6 4 0 26.32 14.52 3.32 o 7 4 0 27.09 19.34 5.53 o 8 4 0 11.51 15.05 5.50 o 9 4 0 79.21 84.25 10.37 o 1 5 0 0.16 -1.26 1.49 o 2 5 0 230.15 227.96 6.96 o 3 5 0 259.66 261.31 5.83 o 4 5 0 16.19 13.37 2.30 o 5 5 0 30.48 20.58 2.77 o 6 5 0 1.38 0.21 3.92 o 7 5 0 9.47 8.05 6.03 o 8 5 0 66.98 74.44 8.25 o 0 6 0 382.79 371.13 23.25 o 1 6 0 124.36 125.97 7.39 o 2 6 0 112.55 111.90 4.00 o 3 6 0 13.00 12.12 1.57 o 4 6 0 14.09 21.16 3.71 o 5 6 0 19.81 20.31 3.69 o 6 6 0 111.69 107.39 8.24 o 7 6 0 19.47 27.07 7.32 o 1 7 0 363.56 416.58 14.31 o 2 7 0 0.03 2.07 2.57 o 3 7 0 74.13 68.39 3.53 o 4 7 0 2.70 -4.67 5.27 o 5 7 0 18.87 24.38 7.97 o 6 7 0 0.29 -8.70 8.70 o 0 8 0 95.86 71.45 7.47 o 1 8 0 8.14 5.94 4.03 o 2 8 0 41.77 36.70 4.21 o 3 8 0 14.83 26.50 7.22 o 4 8 0 142.48 161.34 16.56 o -10 1 1 110.86 103.67 6.35 o -9 1 1 153.38 148.80 8.35 o -8 1 1 96.19 85.47 5.29 o -7 1 1 191.24 180.56 4.96 o -6 1 1 65.25 66.40 3.11 o -5 1 1 50.86 44.35 1.93 o -4 1 1 1775.49 1753.95 45.50 o -3 1 1 314.75 298.07 7.44 o -2 1 1 1649.29 1578.54 28.05 o -1 1 1 3.63 5.75 0.56 o 0 1 1 1911.80 1674.20 30.01 o 1 1 1 1123.13 1027.12 16.22 o 2 1 1 6234.82 5851.57 149.21 o 3 1 1 272.51 276.41 7.97 o 4 1 1 1086.59 1178.52 39.37 o 5 1 1 103.22 103.44 6.52 o 6 1 1 270.87 261.91 11.29 o 7 1 1 10.92 3.13 2.30 o 8 1 1 139.65 146.54 7.11 o 9 1 1 10.31 17.86 3.96 o 10 1 1 42.40 40.58 8.16 o -10 2 1 66.86 62.44 8.30 o -9 2 1 41.84 39.66 3.85 o -8 2 1 569.61 598.72 17.07 o -7 2 1 276.78 299.92 7.45 o -6 2 1 4.66 8.80 1.62 o -5 2 1 19.20 20.32 1.77 o -4 2 1 628.89 635.14 15.51 o -3 2 1 2673.57 2669.90 44.85 o -2 2 1 2.52 2.59 0.77 o -1 2 1 0.22 1.92 0.86 o 0 2 1 296.41 280.93 6.17 o 1 2 1 8239.31 7811.50 125.79 o 2 2 1 971.37 1023.91 23.71 o 3 2 1 1487.58 1540.06 31.77 o 4 2 1 777.38 774.44 19.21 o 5 2 1 1112.07 1088.68 26.14 o 6 2 1 42.41 42.64 2.66 o 7 2 1 9.24 11.87 2.72 o 8 2 1 9.05 6.66 3.02 o 9 2 1 71.15 75.38 8.50 o -10 3 1 3.30 13.19 8.02 o -9 3 1 14.58 15.51 4.89 o -8 3 1 16.30 16.40 4.18 o -7 3 1 51.90 48.78 3.64 o -6 3 1 13.32 11.92 3.09 o -5 3 1 215.67 192.17 8.59 o -4 3 1 28.40 16.35 1.91 o -3 3 1 82.94 91.48 2.28 o -2 3 1 0.95 3.15 1.14 o -1 3 1 117.15 121.16 3.30 o 0 3 1 82.98 103.82 2.34 o 1 3 1 150.38 141.94 3.12 o 2 3 1 0.74 4.11 1.01 o 3 3 1 57.30 61.88 2.92 o 4 3 1 196.13 196.92 7.54 o 5 3 1 215.59 215.58 9.28 o 6 3 1 37.24 34.40 3.66 o 7 3 1 80.84 73.00 7.51 o 8 3 1 0.55 -0.27 6.72 o 9 3 1 0.43 -0.90 10.08 o -9 4 1 41.84 43.02 7.32 o -8 4 1 70.06 70.89 5.69 o -7 4 1 3.15 1.86 3.37 o -6 4 1 141.46 135.26 6.88 o -5 4 1 44.49 44.39 3.28 o -4 4 1 9.29 9.55 2.58 o -3 4 1 67.16 57.78 2.12 o -2 4 1 1.12 -0.06 1.71 o -1 4 1 56.66 53.76 2.14 o 0 4 1 46.27 60.24 1.71 o 1 4 1 355.58 365.75 8.45 o 2 4 1 540.03 562.21 13.26 o 3 4 1 301.31 289.61 9.61 o 4 4 1 184.45 200.31 7.16 o 5 4 1 0.27 2.02 2.47 o 6 4 1 3.09 -1.05 3.81 o 7 4 1 130.98 126.49 9.24 o 8 4 1 0.25 0.92 6.61 o 9 4 1 53.07 48.04 16.69 o -9 5 1 103.15 105.52 16.06 o -8 5 1 77.89 90.12 8.77 o -7 5 1 176.70 175.66 8.10 o -6 5 1 2.44 8.71 3.26 o -5 5 1 117.56 113.18 7.01 o -4 5 1 0.48 1.51 1.90 o -3 5 1 51.67 49.23 2.09 o -2 5 1 249.67 253.61 9.31 o -1 5 1 0.07 26.75 7.88 o 0 5 1 1480.86 1548.44 48.09 o 1 5 1 5.62 4.86 1.80 o 2 5 1 772.76 858.90 24.06 o 3 5 1 101.76 72.02 4.28 o 4 5 1 30.78 31.76 5.12 o 5 5 1 7.49 11.44 5.54 o 6 5 1 66.55 66.62 5.05 o 7 5 1 3.69 10.95 5.79 o 8 5 1 56.79 49.42 12.72 o -8 6 1 102.67 94.67 15.68 o -7 6 1 67.62 65.05 7.50 o -6 6 1 152.47 158.83 7.72 o -5 6 1 7.84 9.77 4.69 o -4 6 1 106.31 92.61 7.88 o -3 6 1 54.65 41.17 2.56 o -2 6 1 235.91 229.16 7.49 o -1 6 1 29.07 22.19 2.26 o 0 6 1 281.27 284.33 9.66 o 1 6 1 509.45 485.39 14.96 o 2 6 1 192.82 203.54 9.53 o 3 6 1 14.29 9.47 1.37 o 4 6 1 74.69 76.13 5.79 o 5 6 1 156.62 155.29 8.41 o 6 6 1 29.16 14.44 6.21 o 7 6 1 18.97 28.69 8.77 o -6 7 1 3.31 4.61 10.16 o -5 7 1 13.71 11.30 6.30 o -4 7 1 34.49 29.38 4.40 o -3 7 1 12.78 17.63 2.64 o -2 7 1 46.78 46.81 6.20 o -1 7 1 45.65 45.94 3.24 o 0 7 1 244.75 229.77 9.22 o 1 7 1 5.86 3.43 2.90 o 2 7 1 11.29 4.68 2.79 o 3 7 1 27.59 25.37 2.36 o 4 7 1 47.61 45.22 7.26 o 5 7 1 30.45 40.34 8.10 o 6 7 1 3.32 15.78 12.69 o -5 8 1 9.33 19.96 9.77 o -4 8 1 15.79 23.70 7.50 o -3 8 1 70.28 72.70 6.27 o -2 8 1 93.58 99.24 6.98 o -1 8 1 132.24 142.81 11.75 o 0 8 1 13.80 16.33 4.37 o 1 8 1 61.09 59.58 8.03 o 2 8 1 29.01 25.63 5.37 o 3 8 1 91.27 94.71 11.42 o 4 8 1 6.05 4.56 8.88 o -11 0 2 36.31 23.23 9.12 o -10 0 2 133.64 126.31 8.82 o -9 0 2 0.04 0.50 3.86 o -8 0 2 88.14 93.75 5.56 o -7 0 2 701.57 697.58 21.25 o -6 0 2 378.74 397.47 11.13 o -5 0 2 567.67 545.23 15.50 o -4 0 2 1280.90 1149.04 38.75 o -3 0 2 422.37 391.72 11.71 o -2 0 2 7282.47 6732.80 184.79 o -1 0 2 6078.49 5663.54 135.97 o 0 0 2 863.41 845.64 17.04 o 1 0 2 114.67 118.20 3.84 o 2 0 2 289.71 319.85 12.03 o 3 0 2 57.74 58.28 4.34 o 4 0 2 50.17 61.07 4.65 o 5 0 2 974.37 951.42 66.78 o 6 0 2 1050.27 1023.51 67.04 o 7 0 2 5.78 6.14 5.76 o 8 0 2 171.66 124.42 20.83 o 9 0 2 25.29 16.52 6.03 o -11 1 2 2.01 10.54 6.90 o -10 1 2 95.54 88.95 5.79 o -9 1 2 12.33 11.89 4.43 o -8 1 2 359.09 347.59 9.04 o -7 1 2 262.28 253.12 6.25 o -6 1 2 1024.38 1055.94 21.92 o -5 1 2 80.86 64.43 2.31 o -4 1 2 627.00 633.89 12.67 o -3 1 2 117.99 145.72 3.23 o -2 1 2 11.29 17.30 1.07 o -1 1 2 779.53 762.96 19.58 o 0 1 2 3156.63 2732.69 39.45 o 1 1 2 6104.87 5733.82 88.82 o 2 1 2 1731.09 1736.39 40.83 o 3 1 2 2280.00 2255.11 59.51 o 4 1 2 64.11 44.14 4.67 o 5 1 2 226.47 254.56 10.57 o 6 1 2 97.28 92.29 5.65 o 7 1 2 118.20 118.28 7.99 o 8 1 2 9.57 4.59 5.64 o 9 1 2 44.97 52.21 10.73 o -10 2 2 0.76 -6.16 6.16 o -9 2 2 13.41 9.75 3.08 o -8 2 2 72.22 57.90 3.77 o -7 2 2 145.41 154.04 4.52 o -6 2 2 84.39 78.58 3.03 o -5 2 2 25.45 20.41 1.56 o -4 2 2 406.74 438.24 7.93 o -3 2 2 102.57 101.52 2.17 o -2 2 2 527.57 535.70 11.03 o -1 2 2 2036.00 1895.91 25.09 o 0 2 2 0.19 13.49 20.89 o 1 2 2 39.81 27.02 1.23 o 2 2 2 1049.36 1026.90 18.58 o 3 2 2 854.50 902.09 20.93 o 4 2 2 2180.64 2480.19 68.74 o 5 2 2 12.89 8.54 1.81 o 6 2 2 13.58 17.01 4.03 o 7 2 2 5.30 4.24 2.15 o 8 2 2 32.77 31.06 9.57 o 9 2 2 39.46 42.73 10.38 o -10 3 2 18.03 19.10 7.26 o -9 3 2 79.27 76.17 6.91 o -8 3 2 115.07 113.73 5.32 o -7 3 2 127.04 118.33 4.53 o -6 3 2 274.61 268.90 8.17 o -5 3 2 73.27 72.68 4.05 o -4 3 2 133.23 135.10 3.19 o -3 3 2 205.56 205.27 4.45 o -2 3 2 455.13 470.02 10.31 o -1 3 2 337.74 314.38 6.95 o 0 3 2 94.14 89.23 2.74 o 1 3 2 162.76 180.40 4.08 o 2 3 2 378.99 428.63 8.98 o 3 3 2 455.44 476.50 12.56 o 4 3 2 186.73 169.36 6.92 o 5 3 2 698.48 786.37 31.48 o 6 3 2 673.33 746.80 32.33 o 7 3 2 31.24 19.07 4.83 o 8 3 2 8.75 7.93 7.52 o 9 3 2 10.47 22.06 20.55 o -10 4 2 3.37 4.17 11.04 o -9 4 2 102.21 108.79 8.93 o -8 4 2 9.66 3.87 4.15 o -7 4 2 1040.21 1148.21 34.51 o -6 4 2 85.79 76.46 4.04 o -5 4 2 515.28 554.36 16.69 o -4 4 2 21.84 20.34 1.53 o -3 4 2 1473.17 1511.79 32.61 o -2 4 2 847.82 812.90 17.76 o -1 4 2 270.58 271.09 7.74 o 0 4 2 40.61 48.44 2.17 o 1 4 2 773.07 737.76 19.01 o 2 4 2 1692.91 1699.57 47.40 o 3 4 2 29.79 27.23 2.25 o 4 4 2 632.54 666.75 26.37 o 5 4 2 450.17 470.11 17.45 o 6 4 2 339.24 367.47 16.91 o 7 4 2 27.83 18.54 6.61 o 8 4 2 0.02 -5.13 10.10 o -9 5 2 9.64 8.72 12.49 o -8 5 2 7.85 6.17 8.09 o -7 5 2 0.03 -2.61 3.72 o -6 5 2 77.34 84.51 4.81 o -5 5 2 4.84 9.07 2.28 o -4 5 2 1.35 3.71 1.51 o -3 5 2 22.34 27.16 1.85 o -2 5 2 105.54 113.83 5.35 o -1 5 2 96.16 88.89 3.19 o 0 5 2 1.89 1.82 1.48 o 1 5 2 4.23 3.71 1.16 o 2 5 2 3.86 6.77 1.54 o 3 5 2 4.24 0.51 2.40 o 4 5 2 17.51 11.41 2.70 o 5 5 2 0.05 7.05 3.40 o 6 5 2 13.04 9.28 5.21 o 7 5 2 1.22 -3.02 8.71 o -8 6 2 51.92 47.63 9.30 o -7 6 2 27.92 32.46 6.65 o -6 6 2 18.14 16.40 3.74 o -5 6 2 123.11 117.70 4.56 o -4 6 2 54.45 51.62 4.07 o -3 6 2 44.04 46.17 2.47 o -2 6 2 42.89 34.33 2.25 o -1 6 2 169.28 173.89 5.10 o 0 6 2 77.23 75.34 3.05 o 1 6 2 108.30 93.62 4.89 o 2 6 2 50.21 49.21 2.17 o 3 6 2 107.68 99.05 8.50 o 4 6 2 91.52 78.22 6.17 o 5 6 2 40.55 37.77 5.93 o 6 6 2 11.62 12.10 7.78 o -7 7 2 5.86 10.94 13.23 o -6 7 2 257.72 285.69 18.77 o -5 7 2 49.64 51.29 6.98 o -4 7 2 468.50 542.16 20.71 o -3 7 2 51.45 51.93 4.47 o -2 7 2 61.37 61.91 4.62 o -1 7 2 98.30 99.73 4.72 o 0 7 2 0.07 6.36 3.95 o 1 7 2 207.09 214.86 6.59 o 2 7 2 34.43 39.42 3.46 o 3 7 2 153.55 139.12 8.70 o 4 7 2 56.07 57.41 12.45 o 5 7 2 67.16 75.85 9.22 o -5 8 2 1.82 1.02 5.53 o -4 8 2 0.07 -3.49 5.16 o -3 8 2 50.52 50.50 4.99 o -2 8 2 5.27 0.51 4.47 o -1 8 2 11.12 4.33 4.21 o 0 8 2 1.58 7.43 4.81 o 1 8 2 11.45 15.50 4.44 o 2 8 2 158.52 185.92 13.48 o 3 8 2 0.79 2.94 6.86 o -11 1 3 11.83 8.24 8.39 o -10 1 3 0.16 -1.43 3.64 o -9 1 3 61.24 56.04 3.64 o -8 1 3 1.78 2.12 2.86 o -7 1 3 163.48 153.10 4.55 o -6 1 3 441.55 479.39 11.37 o -5 1 3 618.32 612.08 10.84 o -4 1 3 125.81 139.11 3.03 o -3 1 3 1109.32 1079.75 18.61 o -2 1 3 532.27 536.66 10.43 o -1 1 3 31.30 22.21 0.81 o 0 1 3 84.13 79.42 1.46 o 1 1 3 281.34 240.62 4.62 o 2 1 3 262.44 255.31 5.76 o 3 1 3 73.34 63.65 2.68 o 4 1 3 269.60 267.92 11.14 o 5 1 3 1.31 -2.92 2.92 o 6 1 3 271.13 264.59 12.68 o 7 1 3 36.32 27.02 6.72 o 8 1 3 33.62 21.02 7.46 o 9 1 3 5.88 -13.01 17.41 o -11 2 3 5.71 2.50 8.53 o -10 2 3 137.12 132.98 8.06 o -9 2 3 26.18 20.24 3.78 o -8 2 3 21.78 17.53 2.43 o -7 2 3 17.54 15.94 2.09 o -6 2 3 1104.41 1091.22 25.36 o -5 2 3 252.20 261.71 5.22 o -4 2 3 2244.44 2289.07 46.30 o -3 2 3 744.29 750.48 13.61 o -2 2 3 5142.46 4989.92 87.23 o -1 2 3 887.58 867.49 28.50 o 0 2 3 101.27 98.05 3.82 o 1 2 3 9.25 15.23 1.06 o 2 2 3 649.00 618.72 12.67 o 3 2 3 527.38 527.75 11.36 o 4 2 3 2.43 0.51 1.70 o 5 2 3 47.27 39.06 3.17 o 6 2 3 506.91 562.98 22.33 o 7 2 3 301.42 312.97 19.81 o 8 2 3 60.44 77.79 10.40 o -10 3 3 16.34 20.25 7.63 o -9 3 3 58.11 60.03 3.90 o -8 3 3 0.74 7.06 2.48 o -7 3 3 371.56 387.56 9.94 o -6 3 3 142.61 155.28 5.26 o -5 3 3 194.16 202.69 4.78 o -4 3 3 88.92 87.17 2.57 o -3 3 3 143.54 161.06 4.38 o -2 3 3 14.25 16.84 1.77 o -1 3 3 751.78 832.74 12.95 o 0 3 3 252.09 236.56 4.17 o 1 3 3 445.49 471.46 8.22 o 2 3 3 233.40 227.63 4.96 o 3 3 3 68.17 60.18 3.38 o 4 3 3 562.35 609.94 14.82 o 5 3 3 88.66 78.31 2.76 o 6 3 3 77.05 57.48 6.68 o 7 3 3 25.61 18.76 7.42 o 8 3 3 0.63 -9.78 9.78 o -10 4 3 31.30 26.87 10.63 o -9 4 3 3.22 2.37 5.84 o -8 4 3 125.88 125.67 6.72 o -7 4 3 48.78 48.41 4.34 o -6 4 3 77.91 81.56 4.59 o -5 4 3 236.20 229.77 5.75 o -4 4 3 132.88 137.98 3.66 o -3 4 3 22.85 27.06 2.34 o -2 4 3 33.48 30.35 1.91 o -1 4 3 47.80 49.06 1.94 o 0 4 3 205.97 193.63 5.63 o 1 4 3 356.09 358.25 8.01 o 2 4 3 457.34 464.30 14.23 o 3 4 3 33.22 36.70 2.74 o 4 4 3 0.65 2.60 2.61 o 5 4 3 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