#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/43/2014326.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_2014326_Fobs loop_ _publ_author_name 'Corr\^ea, Rodrigo S.' 'Santana, Sarita A.' 'Salloum, Rog\'erio' 'Silva, Rosalice M.' 'Doriguetto, Ant\^onio C.' _publ_section_title ; A triclinic polymorph of 1,3-thiazolidine-2-thione (2-mercaptothiazoline) ; _journal_coeditor_code FA1178 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o115 _journal_page_last o117 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 84.121 _cell_angle_beta 73.816 _cell_angle_gamma 71.792 _cell_length_a 5.4845 _cell_length_b 6.4997 _cell_length_c 7.6758 _exptl_crystal_F_000 124.00 _reflns_d_resolution_high 0.8411 _[local]_cod_data_source_file fa11782sup2.hkl _[local]_cod_data_source_block 2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1,3-thiazolinide-2-thione in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 46.38 _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 0 220.34 205.72 5.17 o 2 0 0 864.66 843.08 10.45 o 3 0 0 1.98 1.42 0.40 o 4 0 0 59.94 57.39 1.41 o 5 0 0 5.85 5.45 0.78 o -5 1 0 143.56 145.93 7.13 o -4 1 0 279.69 280.15 4.85 o -3 1 0 392.51 393.14 6.68 o -2 1 0 40.98 41.54 0.92 o -1 1 0 90.15 94.33 1.60 o 1 1 0 1640.85 1602.42 25.53 o 2 1 0 2150.90 2078.97 30.82 o 3 1 0 282.42 294.17 3.93 o 4 1 0 462.13 471.62 6.09 o 5 1 0 8.75 8.22 0.76 o 6 1 0 0.66 0.57 1.57 o -5 2 0 89.50 81.91 4.84 o -4 2 0 46.09 43.88 2.20 o -3 2 0 598.75 599.69 8.23 o -2 2 0 28.28 35.53 1.01 o -1 2 0 1602.47 1630.64 20.80 o 0 2 0 106.58 114.14 1.87 o 1 2 0 7.25 5.58 0.25 o 2 2 0 72.34 78.63 1.24 o 3 2 0 984.45 1012.92 11.78 o 4 2 0 98.36 96.96 2.77 o 5 2 0 313.27 325.33 8.40 o 6 2 0 95.69 91.27 7.40 o -4 3 0 26.61 23.69 1.70 o -3 3 0 43.26 37.23 1.46 o -2 3 0 383.18 372.43 5.75 o -1 3 0 735.23 773.98 10.45 o 0 3 0 664.23 660.36 8.92 o 1 3 0 685.29 665.64 8.54 o 2 3 0 25.15 28.59 0.67 o 3 3 0 109.51 105.05 1.76 o 4 3 0 3.69 3.68 0.55 o 5 3 0 119.78 122.15 2.89 o 6 3 0 9.47 6.83 1.47 o -4 4 0 97.56 100.53 4.20 o -3 4 0 1.78 0.86 1.10 o -2 4 0 95.10 80.18 2.29 o -1 4 0 102.95 103.31 2.69 o 0 4 0 508.49 519.28 6.81 o 1 4 0 17.80 15.97 0.95 o 2 4 0 550.50 530.51 8.07 o 3 4 0 405.97 419.66 6.73 o 4 4 0 220.50 223.58 3.99 o 5 4 0 27.34 27.56 1.20 o 6 4 0 0.85 0.96 1.69 o -3 5 0 152.82 156.22 5.35 o -2 5 0 71.80 70.67 4.43 o -1 5 0 1.64 1.86 0.73 o 0 5 0 2.03 3.06 0.69 o 1 5 0 147.18 146.16 2.66 o 2 5 0 175.02 185.21 3.02 o 3 5 0 47.92 51.26 1.34 o 4 5 0 352.50 366.72 7.35 o 5 5 0 14.27 11.63 1.24 o -2 6 0 3.29 2.98 1.60 o -1 6 0 378.05 387.35 21.56 o 0 6 0 0.90 1.23 0.90 o 1 6 0 24.50 22.27 1.26 o 2 6 0 73.96 71.36 2.50 o 3 6 0 14.77 14.59 0.94 o 4 6 0 13.45 13.08 0.97 o 5 6 0 51.80 47.02 2.78 o 0 7 0 71.62 63.52 5.77 o 1 7 0 270.46 270.18 22.76 o 2 7 0 13.54 14.37 1.33 o 3 7 0 164.04 154.61 12.62 o 4 7 0 0.23 2.87 2.13 o -3 -7 1 113.34 109.33 7.65 o -2 -7 1 40.17 36.87 1.95 o -1 -7 1 1.57 1.43 1.34 o 0 -7 1 1.41 2.07 1.31 o -4 -6 1 123.62 120.06 8.58 o -3 -6 1 44.78 40.35 1.51 o -2 -6 1 310.98 307.01 8.07 o -1 -6 1 51.03 47.69 1.72 o 0 -6 1 94.00 93.63 3.32 o 1 -6 1 0.06 -1.35 1.12 o 2 -6 1 8.19 5.39 1.72 o -5 -5 1 27.41 21.05 1.73 o -4 -5 1 32.21 33.12 1.29 o -3 -5 1 43.49 43.59 1.36 o -2 -5 1 271.23 274.55 5.60 o -1 -5 1 0.01 0.66 0.53 o 0 -5 1 785.49 801.64 10.62 o 1 -5 1 47.03 46.87 2.13 o 2 -5 1 41.25 35.95 1.84 o 3 -5 1 4.28 2.23 1.52 o -5 -4 1 202.30 204.69 5.86 o -4 -4 1 84.05 89.54 2.39 o -3 -4 1 493.52 520.39 7.33 o -2 -4 1 31.05 30.59 0.92 o -1 -4 1 0.24 0.57 0.34 o 0 -4 1 245.89 242.79 3.62 o 1 -4 1 201.47 201.23 3.48 o 2 -4 1 273.29 281.83 4.82 o 3 -4 1 46.90 44.97 3.04 o 4 -4 1 81.70 75.35 4.81 o -5 -3 1 58.98 65.59 2.15 o -4 -3 1 40.20 41.92 1.15 o -3 -3 1 498.33 494.86 6.06 o -2 -3 1 22.79 18.96 0.73 o -1 -3 1 739.43 754.52 8.92 o 0 -3 1 69.99 78.65 1.39 o 1 -3 1 3.74 3.83 0.61 o 2 -3 1 72.56 68.67 1.58 o 3 -3 1 266.08 267.68 5.20 o 4 -3 1 36.72 39.28 2.70 o -6 -2 1 50.57 46.02 5.13 o -5 -2 1 4.92 4.27 1.03 o -4 -2 1 1.41 0.49 0.68 o -3 -2 1 78.03 78.18 1.54 o -2 -2 1 250.64 228.29 3.02 o -1 -2 1 775.73 755.40 8.62 o 0 -2 1 795.58 759.87 8.35 o 1 -2 1 296.50 287.33 4.16 o 2 -2 1 9.06 8.02 0.56 o 3 -2 1 48.38 45.47 1.23 o 4 -2 1 9.25 7.37 0.82 o 5 -2 1 95.36 87.65 4.86 o -5 -1 1 166.08 163.40 7.34 o -4 -1 1 160.16 157.58 3.64 o -3 -1 1 101.13 104.51 2.01 o -2 -1 1 158.51 174.56 2.73 o -1 -1 1 212.38 203.80 2.69 o 0 -1 1 39.79 46.09 0.75 o 1 -1 1 233.70 220.79 3.17 o 2 -1 1 464.11 459.04 5.81 o 3 -1 1 334.40 351.70 4.83 o 4 -1 1 244.04 251.16 4.10 o 5 -1 1 0.06 0.85 0.83 o -5 0 1 324.33 335.49 7.57 o -4 0 1 4.09 2.47 0.63 o -3 0 1 486.69 497.73 6.50 o -2 0 1 67.82 60.12 1.24 o -1 0 1 87.80 92.08 1.46 o 0 0 1 40.82 25.44 6.67 o 1 0 1 5.03 7.19 0.34 o 2 0 1 168.05 164.33 2.29 o 3 0 1 0.97 -0.07 0.43 o 4 0 1 432.30 456.11 6.11 o 5 0 1 7.94 7.22 0.78 o 6 0 1 154.66 158.17 6.42 o -5 1 1 0.32 -1.37 1.44 o -4 1 1 0.21 0.63 0.74 o -3 1 1 592.95 603.04 7.77 o -2 1 1 208.69 213.81 3.27 o -1 1 1 823.34 828.38 10.91 o 0 1 1 129.30 120.89 2.55 o 1 1 1 11.40 12.94 0.36 o 2 1 1 251.53 187.86 20.09 o 3 1 1 30.59 34.45 0.81 o 4 1 1 94.62 94.06 1.69 o 5 1 1 53.11 55.50 1.48 o 6 1 1 175.65 161.05 11.25 o -5 2 1 0.99 0.05 1.64 o -4 2 1 138.07 136.20 3.72 o -3 2 1 19.09 18.18 1.02 o -2 2 1 135.44 131.27 2.14 o -1 2 1 79.38 67.89 1.52 o 0 2 1 154.69 149.34 2.58 o 1 2 1 1113.28 1064.12 12.28 o 2 2 1 235.50 232.81 3.31 o 3 2 1 357.99 287.97 26.18 o 4 2 1 21.82 22.12 0.78 o 5 2 1 8.10 5.87 0.61 o 6 2 1 0.16 1.90 1.31 o -4 3 1 193.45 203.95 5.05 o -3 3 1 8.54 9.47 0.87 o -2 3 1 390.19 401.67 6.08 o -1 3 1 66.48 76.28 1.78 o 0 3 1 22.94 20.97 0.92 o 1 3 1 205.01 223.33 3.39 o 2 3 1 740.15 735.93 29.39 o 3 3 1 92.80 88.09 1.78 o 4 3 1 251.33 264.29 5.59 o 5 3 1 66.07 60.19 3.77 o 6 3 1 10.22 9.75 1.89 o -3 4 1 126.45 138.23 4.20 o -2 4 1 218.98 210.60 5.33 o -1 4 1 248.40 247.30 4.29 o 0 4 1 332.90 323.85 5.23 o 1 4 1 171.89 178.56 2.67 o 2 4 1 0.83 1.10 0.33 o 3 4 1 36.23 30.31 2.06 o 4 4 1 443.28 464.36 9.19 o 5 4 1 8.17 7.67 0.91 o 6 4 1 137.70 145.45 5.38 o -3 5 1 2.43 -0.89 1.96 o -2 5 1 0.80 0.34 1.36 o -1 5 1 98.91 88.45 3.59 o 0 5 1 193.66 202.00 3.67 o 1 5 1 810.86 852.60 11.10 o 2 5 1 25.99 24.88 0.88 o 3 5 1 213.38 216.80 3.43 o 4 5 1 41.16 43.33 1.72 o 5 5 1 37.07 36.32 1.73 o -2 6 1 32.84 32.45 3.04 o -1 6 1 8.26 6.55 1.32 o 0 6 1 1.79 3.37 1.18 o 1 6 1 213.60 223.12 7.94 o 2 6 1 15.12 14.14 1.10 o 3 6 1 350.72 347.38 5.91 o 4 6 1 5.13 3.07 0.66 o 5 6 1 86.66 86.41 4.63 o 0 7 1 69.90 55.29 6.12 o 1 7 1 4.09 3.49 1.33 o 2 7 1 0.59 0.17 1.10 o 3 7 1 79.66 73.93 7.70 o 4 7 1 75.62 65.01 6.10 o -3 -7 2 5.57 5.12 2.87 o -2 -7 2 141.13 158.45 6.86 o -1 -7 2 67.10 64.22 5.19 o 0 -7 2 146.67 155.57 6.65 o -4 -6 2 95.81 102.87 4.83 o -3 -6 2 0.23 1.13 2.33 o -2 -6 2 1.03 1.70 1.08 o -1 -6 2 62.60 58.66 3.04 o 0 -6 2 43.91 43.67 3.32 o 1 -6 2 7.97 7.33 1.41 o 2 -6 2 225.41 240.04 8.94 o -5 -5 2 276.76 293.20 11.73 o -4 -5 2 1.83 1.47 1.05 o -3 -5 2 285.72 291.67 5.48 o -2 -5 2 151.97 159.92 3.43 o -1 -5 2 47.08 47.78 1.26 o 0 -5 2 118.38 114.35 2.28 o 1 -5 2 8.75 8.70 0.95 o 2 -5 2 17.61 18.32 1.53 o 3 -5 2 26.95 24.49 2.66 o -5 -4 2 5.60 4.61 2.20 o -4 -4 2 29.69 29.03 1.70 o -3 -4 2 378.31 388.63 6.11 o -2 -4 2 152.78 156.32 2.81 o -1 -4 2 577.78 577.80 8.08 o 0 -4 2 20.86 25.60 0.87 o 1 -4 2 245.70 255.15 3.85 o 2 -4 2 138.67 129.43 2.70 o 3 -4 2 24.11 20.97 1.65 o 4 -4 2 3.83 6.59 1.72 o -5 -3 2 1.15 -0.88 1.19 o -4 -3 2 104.67 105.94 2.48 o -3 -3 2 1.87 1.86 0.45 o -2 -3 2 240.64 239.37 3.67 o -1 -3 2 7.26 6.09 0.38 o 0 -3 2 318.18 318.10 4.09 o 1 -3 2 693.21 695.71 8.90 o 2 -3 2 188.38 181.68 3.27 o 3 -3 2 308.19 308.88 5.21 o 4 -3 2 1.04 2.53 1.09 o -5 -2 2 70.29 75.11 3.51 o -4 -2 2 514.45 524.97 9.34 o -3 -2 2 5.55 3.57 0.58 o -2 -2 2 956.77 986.25 11.59 o -1 -2 2 0.01 -0.33 0.31 o 0 -2 2 64.68 58.97 17.18 o 1 -2 2 3.10 3.25 0.47 o 2 -2 2 836.04 867.19 10.97 o 3 -2 2 11.57 8.94 0.66 o 4 -2 2 264.95 271.03 4.57 o 5 -2 2 71.99 65.12 3.55 o -5 -1 2 4.58 3.77 1.37 o -4 -1 2 84.38 86.61 2.57 o -3 -1 2 511.77 509.87 7.17 o -2 -1 2 889.31 932.02 11.48 o -1 -1 2 1365.37 1335.99 15.93 o 0 -1 2 1408.53 1384.56 16.79 o 1 -1 2 186.74 176.67 2.75 o 2 -1 2 2.93 2.49 0.31 o 3 -1 2 37.99 36.00 0.98 o 4 -1 2 287.67 287.89 4.65 o 5 -1 2 72.64 63.39 2.22 o -5 0 2 91.80 88.98 2.88 o -4 0 2 19.07 19.50 0.99 o -3 0 2 16.21 12.60 0.80 o -2 0 2 0.34 0.74 0.46 o -1 0 2 1216.06 1190.92 14.72 o 0 0 2 988.01 961.73 10.73 o 2 0 2 14.17 12.01 0.39 o 3 0 2 306.87 303.34 4.21 o 4 0 2 3.51 3.01 0.52 o 5 0 2 78.17 74.56 2.64 o 6 0 2 0.15 -1.92 1.28 o -5 1 2 45.04 45.28 2.54 o -4 1 2 111.68 106.94 3.63 o -3 1 2 580.00 602.99 8.30 o -2 1 2 319.89 317.01 4.78 o -1 1 2 13.65 12.73 0.60 o 0 1 2 57.32 60.14 1.19 o 1 1 2 1886.89 1831.88 25.49 o 2 1 2 448.58 454.00 8.59 o 3 1 2 1208.33 1191.06 39.88 o 4 1 2 28.42 27.96 0.83 o 5 1 2 217.26 232.66 4.41 o 6 1 2 2.27 3.10 0.94 o -4 2 2 217.14 215.17 5.69 o -3 2 2 0.82 0.57 0.76 o -2 2 2 792.01 773.18 9.32 o -1 2 2 237.36 262.38 4.24 o 0 2 2 1012.02 1047.21 16.71 o 1 2 2 156.13 150.93 2.33 o 2 2 2 4.24 6.76 0.50 o 3 2 2 156.82 150.31 3.98 o 4 2 2 448.95 483.57 7.43 o 5 2 2 165.71 149.31 8.46 o 6 2 2 100.13 89.31 5.26 o -4 3 2 7.35 11.68 1.69 o -3 3 2 45.15 45.94 2.35 o -2 3 2 165.34 158.97 2.88 o -1 3 2 221.14 209.87 3.56 o 0 3 2 1357.19 1435.01 18.62 o 1 3 2 177.68 173.30 3.62 o 2 3 2 504.80 490.03 9.35 o 3 3 2 35.86 35.03 1.16 o 4 3 2 10.17 8.08 0.83 o 5 3 2 2.22 2.12 0.42 o 6 3 2 78.91 73.92 5.99 o -3 4 2 107.37 117.41 3.73 o -2 4 2 1.10 -0.29 0.85 o -1 4 2 185.62 170.69 4.13 o 0 4 2 17.03 17.14 0.81 o 1 4 2 543.50 564.05 7.43 o 2 4 2 142.79 134.01 2.33 o 3 4 2 177.13 170.34 2.53 o 4 4 2 441.57 437.67 8.87 o 5 4 2 68.91 59.61 3.58 o 6 4 2 15.36 13.84 2.45 o -2 5 2 110.45 106.65 3.64 o -1 5 2 92.25 99.91 3.46 o 0 5 2 8.09 7.73 0.67 o 1 5 2 2.51 0.82 0.43 o 2 5 2 70.28 70.04 1.79 o 3 5 2 249.36 217.09 22.83 o 4 5 2 0.00 0.16 0.81 o 5 5 2 233.19 248.45 7.12 o 6 5 2 44.42 44.53 4.13 o -1 6 2 15.38 13.04 1.23 o 0 6 2 364.81 397.40 12.40 o 1 6 2 22.99 22.74 1.64 o 2 6 2 0.52 1.49 0.61 o 3 6 2 44.73 42.78 2.86 o 4 6 2 20.50 21.03 1.19 o 5 6 2 28.84 27.03 2.34 o 0 7 2 135.90 129.19 6.72 o 1 7 2 23.44 21.22 1.72 o 2 7 2 280.86 287.15 11.39 o 3 7 2 3.80 5.31 1.21 o 4 7 2 104.75 101.14 6.28 o -3 -6 3 102.46 100.54 4.33 o -2 -6 3 89.78 85.27 5.20 o -1 -6 3 162.90 155.88 7.54 o 0 -6 3 58.92 57.40 2.28 o 1 -6 3 17.15 17.84 1.87 o -4 -5 3 11.98 11.63 2.05 o -3 -5 3 20.69 20.62 1.34 o -2 -5 3 34.23 32.17 1.28 o -1 -5 3 221.95 230.60 4.94 o 0 -5 3 23.73 17.57 0.98 o 1 -5 3 456.85 454.58 7.58 o 2 -5 3 2.32 2.61 1.13 o 3 -5 3 6.29 4.55 1.40 o -5 -4 3 32.27 34.49 3.42 o -4 -4 3 167.52 174.18 5.64 o -3 -4 3 183.83 190.48 4.15 o -2 -4 3 343.09 362.36 5.70 o -1 -4 3 12.14 9.76 0.59 o 0 -4 3 1.78 0.60 0.55 o 1 -4 3 214.44 214.50 3.52 o 2 -4 3 65.01 64.08 1.85 o 3 -4 3 149.77 158.23 8.46 o 4 -4 3 1.06 0.60 1.23 o -5 -3 3 0.01 -1.49 1.64 o -4 -3 3 112.64 123.86 4.78 o -3 -3 3 2.52 2.25 0.48 o -2 -3 3 544.05 561.25 6.90 o -1 -3 3 3.09 2.40 0.39 o 0 -3 3 453.46 464.59 6.34 o 1 -3 3 5.45 6.00 0.52 o 2 -3 3 1.77 1.61 0.54 o 3 -3 3 59.07 54.12 2.12 o 4 -3 3 105.62 101.76 3.94 o -5 -2 3 46.40 49.71 4.33 o -4 -2 3 9.95 5.71 1.11 o -3 -2 3 0.03 1.39 0.64 o -2 -2 3 117.80 112.42 2.03 o -1 -2 3 139.78 130.76 2.29 o 0 -2 3 710.47 681.49 8.41 o 1 -2 3 171.22 167.09 2.67 o 2 -2 3 210.06 218.02 3.43 o 3 -2 3 1.75 1.03 0.50 o 4 -2 3 8.25 8.49 0.70 o 5 -2 3 4.17 4.40 1.33 o -5 -1 3 238.36 239.64 17.76 o -4 -1 3 68.26 65.93 3.28 o -3 -1 3 222.19 217.93 3.18 o -2 -1 3 52.61 56.24 1.29 o -1 -1 3 96.70 101.94 1.81 o 0 -1 3 49.61 52.11 9.63 o 1 -1 3 114.31 102.58 1.66 o 2 -1 3 225.01 216.01 3.04 o 3 -1 3 134.87 132.68 2.33 o 4 -1 3 244.96 273.09 5.27 o 5 -1 3 66.08 63.43 3.10 o -5 0 3 57.02 54.25 4.32 o -4 0 3 404.40 432.42 8.81 o -3 0 3 63.09 57.56 1.91 o -2 0 3 350.85 352.89 5.37 o -1 0 3 109.58 98.79 1.71 o 0 0 3 0.42 -0.05 0.39 o 1 0 3 60.30 58.19 1.13 o 2 0 3 12.45 10.50 0.58 o 3 0 3 128.12 135.00 2.34 o 4 0 3 18.39 16.48 0.72 o 5 0 3 205.43 220.81 4.44 o 6 0 3 22.03 19.82 1.70 o -4 1 3 4.84 5.96 1.31 o -3 1 3 4.16 2.41 0.76 o -2 1 3 686.23 706.30 10.35 o -1 1 3 27.26 27.46 0.92 o 0 1 3 710.13 696.13 9.45 o 1 1 3 3.94 2.81 0.34 o 2 1 3 9.97 6.11 0.33 o 3 1 3 103.98 100.47 4.17 o 4 1 3 1.10 1.64 0.39 o 5 1 3 67.72 66.03 2.20 o 6 1 3 6.09 3.33 0.99 o -4 2 3 25.51 23.73 1.88 o -3 2 3 121.51 119.25 2.68 o -2 2 3 40.36 35.32 1.32 o -1 2 3 150.96 156.32 2.76 o 0 2 3 136.79 135.03 2.30 o 1 2 3 91.00 86.61 1.68 o 2 2 3 625.88 581.16 15.35 o 3 2 3 0.29 -0.08 0.40 o 4 2 3 211.07 209.61 3.69 o 5 2 3 2.54 2.56 0.66 o 6 2 3 8.84 6.16 1.03 o -3 3 3 294.59 310.79 8.11 o -2 3 3 4.04 3.68 0.78 o -1 3 3 315.62 330.33 5.54 o 0 3 3 16.25 15.08 1.16 o 1 3 3 7.11 7.90 0.59 o 2 3 3 230.00 189.79 19.45 o 3 3 3 422.96 409.39 7.95 o 4 3 3 141.21 136.60 3.13 o 5 3 3 67.59 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