#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:14:35 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180836 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/67/2016727.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_2016727_Fobs loop_ _publ_author_name 'Michta, Anna' 'Che\/lmecka, El\.zbieta' 'Nowak, Maria' 'Kusz, Joachim' _publ_section_title ; Thioacetanilide at 120K ; _journal_coeditor_code SK3238 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o411 _journal_page_last o413 _journal_volume 64 _journal_year 2008 _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 94.050 _cell_angle_gamma 90.000 _cell_length_a 9.8858 _cell_length_b 10.5330 _cell_length_c 30.3073 _exptl_crystal_F_000 1280.00 _reflns_d_resolution_high 0.8390 _cod_data_source_file sk3238Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' FLch06_AMP2_8_120K in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 269.57 _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 2836.19 2871.23 23.79 o 4 0 0 40608.20 39073.29 394.60 o 6 0 0 3146.15 3490.19 40.77 o 8 0 0 21504.80 21069.91 100.00 o 10 0 0 1201.09 1205.43 33.60 o 2 1 0 224.78 227.58 9.52 o 3 1 0 1030.95 1053.12 11.42 o 4 1 0 12.18 13.05 12.07 o 5 1 0 122.73 130.14 13.97 o 6 1 0 2014.80 2114.87 24.02 o 7 1 0 6.32 8.35 19.01 o 8 1 0 37.60 36.92 20.65 o 9 1 0 69.24 84.84 20.90 o 10 1 0 267.88 264.13 21.63 o 11 1 0 10.70 25.21 25.77 o 0 2 0 3100.40 3217.45 27.80 o 1 2 0 61208.76 58335.76 494.23 o 2 2 0 44050.89 41314.74 295.83 o 3 2 0 22381.61 21997.37 154.00 o 4 2 0 6427.03 6345.97 31.39 o 5 2 0 17986.20 17451.88 48.77 o 6 2 0 2232.31 2271.12 21.79 o 7 2 0 6839.98 6654.93 39.74 o 8 2 0 2.02 -3.60 19.92 o 9 2 0 7137.74 7264.88 40.24 o 10 2 0 83.89 69.31 24.69 o 11 2 0 617.82 648.05 25.66 o 1 3 0 2481.41 2423.16 20.32 o 2 3 0 2579.88 2535.23 17.75 o 3 3 0 2669.42 2668.34 23.58 o 4 3 0 1140.31 1203.79 12.69 o 5 3 0 0.14 6.93 14.34 o 6 3 0 16.08 5.89 17.27 o 7 3 0 262.02 298.39 17.74 o 8 3 0 459.10 468.82 18.98 o 9 3 0 7.49 18.80 23.88 o 10 3 0 33.87 36.05 25.01 o 11 3 0 35.01 21.08 28.89 o 0 4 0 20011.39 20013.50 446.91 o 1 4 0 11.77 -4.03 21.71 o 2 4 0 1221.97 1427.37 19.06 o 3 4 0 515.48 576.51 12.50 o 4 4 0 22206.47 21628.24 72.80 o 5 4 0 5261.28 5381.55 33.26 o 6 4 0 238.21 204.03 15.45 o 7 4 0 16.14 7.64 17.69 o 8 4 0 1569.92 1586.11 26.39 o 9 4 0 184.28 249.48 25.85 o 10 4 0 556.23 536.83 28.37 o 11 4 0 21.28 10.30 40.98 o 1 5 0 1853.18 1994.12 64.45 o 2 5 0 0.14 11.07 22.98 o 3 5 0 674.88 755.18 20.95 o 4 5 0 100.16 94.61 15.02 o 5 5 0 92.45 119.97 18.63 o 6 5 0 17.01 14.79 20.31 o 7 5 0 29.10 61.79 23.28 o 8 5 0 14.22 13.61 24.65 o 9 5 0 127.10 136.08 32.52 o 10 5 0 0.28 0.37 39.98 o 0 6 0 6498.85 6713.33 85.80 o 1 6 0 4468.62 4448.56 39.60 o 2 6 0 289.74 264.25 26.01 o 3 6 0 3715.34 4054.55 42.85 o 4 6 0 4763.98 4347.01 39.34 o 5 6 0 1435.06 1436.37 28.38 o 6 6 0 594.89 588.08 20.25 o 7 6 0 116.08 116.29 30.74 o 8 6 0 1281.78 1310.75 32.62 o 9 6 0 699.36 710.12 32.58 o 10 6 0 262.79 334.88 40.77 o 1 7 0 1369.48 1384.19 30.85 o 2 7 0 292.14 258.91 29.74 o 3 7 0 41.65 38.17 31.68 o 4 7 0 27.63 17.53 32.42 o 5 7 0 20.69 7.15 34.10 o 6 7 0 3.26 9.60 35.61 o 7 7 0 490.29 462.50 36.49 o 8 7 0 33.20 37.39 39.20 o 9 7 0 0.06 14.67 41.20 o 0 8 0 251.50 235.89 59.03 o 1 8 0 4164.61 3746.98 46.60 o 2 8 0 631.92 615.04 39.60 o 3 8 0 3374.57 3163.37 44.80 o 4 8 0 3582.14 3381.24 47.35 o 5 8 0 7642.94 7234.80 67.41 o 6 8 0 163.51 119.19 37.02 o 7 8 0 2260.40 2265.97 46.58 o 8 8 0 10.68 0.64 39.69 o 9 8 0 3020.22 3205.33 58.34 o 1 9 0 1218.54 1147.03 34.49 o 2 9 0 2079.67 1907.56 39.72 o 3 9 0 43.30 45.21 44.29 o 4 9 0 79.84 39.52 45.04 o 5 9 0 210.54 204.39 36.22 o 6 9 0 248.21 321.78 37.96 o 7 9 0 110.65 134.65 39.47 o 8 9 0 52.75 59.17 42.51 o 0 10 0 13414.07 13017.41 111.32 o 1 10 0 4.26 -0.32 46.76 o 2 10 0 1121.09 1068.26 36.72 o 3 10 0 174.85 220.98 37.55 o 4 10 0 3154.89 2983.88 62.97 o 5 10 0 300.65 336.76 48.20 o 6 10 0 130.56 127.23 50.69 o 7 10 0 117.81 75.73 53.41 o 1 11 0 251.66 235.67 38.48 o 2 11 0 1095.03 937.27 38.16 o 3 11 0 1332.77 1266.73 40.71 o 4 11 0 51.84 42.06 40.30 o 5 11 0 480.24 388.43 52.08 o 0 12 0 1130.54 1232.84 51.19 o 1 12 0 2157.44 2157.14 43.21 o 2 12 0 903.34 899.80 40.03 o 3 12 0 37.15 68.08 41.53 o -11 0 1 296.42 250.26 35.37 o -9 0 1 24.51 30.78 27.07 o -7 0 1 12.34 -2.40 24.66 o -5 0 1 93.53 73.91 18.60 o -3 0 1 2541.88 2492.81 31.71 o 3 0 1 19928.37 19501.33 181.77 o 5 0 1 4324.10 4229.97 29.90 o 7 0 1 43.74 53.25 25.06 o 9 0 1 93.67 64.08 27.93 o 11 0 1 69.44 79.88 35.61 o -11 1 1 12.95 26.87 25.68 o -10 1 1 2.11 6.70 21.81 o -9 1 1 73.65 85.07 20.69 o -8 1 1 3.05 5.19 20.53 o -7 1 1 0.14 159.96 18.74 o -6 1 1 201.68 232.04 16.30 o -5 1 1 119.25 115.15 14.34 o -4 1 1 474.20 504.80 12.35 o -3 1 1 0.00 -3.12 11.26 o -2 1 1 3354.45 3176.12 21.96 o -1 1 1 21.80 26.26 14.98 o 1 1 1 99.80 95.60 10.27 o 2 1 1 9356.36 8837.50 37.83 o 3 1 1 106.13 106.67 10.85 o 4 1 1 2301.75 2310.61 15.73 o 5 1 1 16.99 15.76 13.75 o 6 1 1 47.45 49.65 16.72 o 7 1 1 159.73 176.56 18.78 o 8 1 1 24.75 36.01 20.32 o 9 1 1 5.59 12.43 20.65 o 10 1 1 260.36 241.25 21.84 o 11 1 1 4.66 23.97 25.58 o -11 2 1 139.94 132.71 25.72 o -10 2 1 17.19 19.82 24.82 o -9 2 1 146.03 126.70 20.85 o -8 2 1 22.54 31.51 21.21 o -7 2 1 8.67 4.27 18.29 o -6 2 1 10.73 11.14 16.02 o -5 2 1 55.92 65.39 13.64 o -4 2 1 165.25 171.76 11.60 o -3 2 1 50.03 48.89 11.11 o -2 2 1 1247.64 1392.95 142.24 o -1 2 1 135.88 121.68 14.52 o 0 2 1 800.87 782.06 8.98 o 1 2 1 173.58 166.18 8.59 o 2 2 1 857.71 822.71 11.85 o 3 2 1 0.45 0.78 9.92 o 4 2 1 25.07 32.44 11.65 o 5 2 1 1254.50 1318.57 16.52 o 6 2 1 4.32 2.72 17.17 o 7 2 1 176.56 314.58 18.45 o 8 2 1 0.76 14.92 19.96 o 9 2 1 52.34 50.24 20.90 o 10 2 1 14.15 14.01 24.49 o 11 2 1 88.75 88.50 26.11 o -11 3 1 7.76 7.70 28.75 o -10 3 1 56.43 63.78 25.23 o -9 3 1 4.67 15.87 23.44 o -8 3 1 0.82 1.18 20.32 o -7 3 1 5.18 48.21 18.10 o -6 3 1 251.08 240.08 16.94 o -5 3 1 122.65 140.34 14.06 o -4 3 1 0.73 -0.83 11.62 o -3 3 1 16.21 18.34 9.49 o -2 3 1 388.40 381.33 9.15 o -1 3 1 400.87 371.87 19.23 o 0 3 1 155.93 170.20 19.15 o 1 3 1 28.24 32.17 16.97 o 2 3 1 1179.97 1430.56 129.93 o 3 3 1 5.75 2.33 13.51 o 4 3 1 318.11 320.26 15.35 o 5 3 1 767.24 776.76 13.34 o 6 3 1 6.68 6.56 16.97 o 7 3 1 26.89 43.38 17.50 o 8 3 1 121.62 110.41 18.93 o 9 3 1 64.64 73.68 23.91 o 10 3 1 142.97 134.44 24.90 o 11 3 1 68.42 59.75 29.41 o -11 4 1 5.92 11.35 40.66 o -10 4 1 14.30 7.10 28.38 o -9 4 1 341.77 354.73 25.92 o -8 4 1 0.19 1.78 24.76 o -7 4 1 30.49 20.24 18.29 o -6 4 1 158.71 162.61 15.63 o -5 4 1 103.13 96.17 18.16 o -4 4 1 124.81 122.09 15.10 o -3 4 1 239.78 228.01 12.69 o -2 4 1 70.07 81.70 22.41 o -1 4 1 665.03 658.42 21.47 o 0 4 1 1148.98 1167.78 21.69 o 1 4 1 294.48 282.46 17.91 o 2 4 1 88.69 110.92 12.22 o 3 4 1 436.70 427.42 13.58 o 4 4 1 689.16 701.56 15.61 o 5 4 1 66.08 96.86 19.46 o 6 4 1 21.22 8.32 21.96 o 7 4 1 0.93 2.08 26.48 o 8 4 1 10.16 31.06 25.16 o 9 4 1 52.21 99.11 27.39 o 10 4 1 225.92 227.83 28.26 o 11 4 1 6.18 1.58 40.26 o -10 5 1 24.21 22.82 33.58 o -9 5 1 498.49 561.57 32.25 o -8 5 1 158.00 169.35 24.69 o -7 5 1 329.10 560.35 30.56 o -6 5 1 30.80 32.11 20.08 o -5 5 1 702.96 697.63 18.07 o -4 5 1 127.25 124.25 23.48 o -3 5 1 563.78 541.14 24.63 o -2 5 1 42.65 45.59 24.33 o -1 5 1 1427.07 1410.16 24.00 o 0 5 1 34.12 30.69 20.47 o 1 5 1 1339.33 1314.87 45.00 o 2 5 1 566.31 596.56 11.70 o 3 5 1 908.68 855.36 19.94 o 4 5 1 502.25 538.33 15.79 o 5 5 1 353.13 360.26 19.61 o 6 5 1 141.36 163.65 20.92 o 7 5 1 3.34 10.30 23.19 o 8 5 1 92.74 74.24 24.99 o 9 5 1 64.77 82.17 32.49 o 10 5 1 501.46 439.20 33.86 o -10 6 1 457.69 465.43 41.01 o -9 6 1 64.92 72.98 38.94 o -8 6 1 4.53 3.46 33.18 o -7 6 1 3.49 21.30 30.35 o -6 6 1 208.91 182.34 28.39 o -5 6 1 12.84 0.91 32.65 o -4 6 1 198.23 189.89 32.00 o -3 6 1 0.69 10.43 27.58 o -2 6 1 1.65 0.16 26.61 o -1 6 1 32.41 32.57 21.19 o 0 6 1 464.47 485.24 29.93 o 1 6 1 78.26 56.29 48.15 o 2 6 1 251.89 295.40 27.12 o 3 6 1 2.27 6.29 23.50 o 4 6 1 760.03 741.63 25.03 o 5 6 1 372.17 388.96 18.43 o 6 6 1 26.07 17.71 21.02 o 7 6 1 73.39 89.96 30.70 o 8 6 1 140.07 172.24 32.22 o 9 6 1 21.71 48.00 33.86 o 10 6 1 557.44 575.38 34.96 o -9 7 1 104.96 102.49 39.79 o -8 7 1 44.84 65.03 38.65 o -7 7 1 0.85 17.28 45.06 o -6 7 1 503.81 479.68 35.89 o -5 7 1 85.12 84.92 34.14 o -4 7 1 40.53 38.73 31.55 o -3 7 1 8.04 5.03 36.42 o -2 7 1 665.57 658.71 29.22 o -1 7 1 183.28 199.78 24.52 o 0 7 1 4.32 6.05 36.44 o 1 7 1 28.02 45.63 54.73 o 2 7 1 319.22 489.73 38.91 o 3 7 1 12.31 11.10 30.38 o 4 7 1 2.86 6.41 32.53 o 5 7 1 1.02 12.84 28.69 o 6 7 1 614.98 584.06 30.23 o 7 7 1 171.58 187.12 31.66 o 8 7 1 0.06 22.15 33.77 o 9 7 1 21.10 25.44 34.86 o -9 8 1 276.44 289.05 42.01 o -8 8 1 4.79 8.36 40.45 o -7 8 1 43.02 45.86 39.33 o -6 8 1 10.71 5.66 36.43 o -5 8 1 927.52 878.32 36.57 o -4 8 1 110.47 112.43 34.54 o -3 8 1 155.54 175.17 34.24 o -2 8 1 255.59 254.33 27.99 o -1 8 1 381.65 344.37 31.75 o 0 8 1 5.84 0.21 38.83 o 1 8 1 562.53 502.24 32.37 o 2 8 1 201.17 208.07 40.86 o 3 8 1 210.69 170.73 43.15 o 4 8 1 73.28 76.16 37.15 o 5 8 1 1591.95 1614.35 38.07 o 6 8 1 55.68 78.94 37.87 o 7 8 1 1151.06 1278.76 40.45 o 8 8 1 406.15 350.06 41.18 o 9 8 1 60.16 68.96 43.88 o -8 9 1 134.02 177.37 41.79 o -7 9 1 230.39 310.84 39.99 o -6 9 1 72.98 96.51 39.05 o -5 9 1 112.37 124.53 37.48 o -4 9 1 6.99 28.27 35.35 o -3 9 1 337.92 325.68 42.99 o -2 9 1 466.24 458.24 41.11 o -1 9 1 0.59 -12.12 42.30 o 0 9 1 30.46 14.77 44.94 o 1 9 1 4.70 20.29 35.57 o 2 9 1 509.55 509.86 33.41 o 3 9 1 43.04 71.26 44.04 o 4 9 1 6.33 -10.57 45.85 o 5 9 1 96.04 90.04 46.09 o 6 9 1 61.10 36.67 49.41 o 7 9 1 20.03 24.97 50.60 o 8 9 1 226.77 185.95 52.55 o -7 10 1 22.41 33.75 50.96 o -6 10 1 11.20 4.30 51.02 o -5 10 1 44.08 36.29 48.45 o -4 10 1 138.98 150.97 48.12 o -3 10 1 80.28 87.54 37.85 o -2 10 1 39.65 31.92 36.95 o -1 10 1 30.83 11.76 36.21 o 0 10 1 1950.81 2030.70 42.58 o 1 10 1 2.96 -4.72 62.86 o 2 10 1 323.65 323.34 39.22 o 3 10 1 30.72 36.85 36.38 o 4 10 1 176.71 211.88 47.78 o 5 10 1 459.14 426.71 50.30 o 6 10 1 7.31 2.01 70.46 o 7 10 1 869.11 724.20 53.43 o -5 11 1 294.63 343.56 51.39 o -4 11 1 3.56 -5.66 39.74 o -3 11 1 1046.76 1010.75 39.65 o -2 11 1 0.24 28.27 39.32 o -1 11 1 0.40 -9.67 38.62 o 0 11 1 0.96 10.63 33.05 o 1 11 1 64.38 59.21 38.95 o 2 11 1 57.93 114.84 39.19 o 3 11 1 449.24 493.35 39.82 o 4 11 1 49.98 58.56 41.04 o 5 11 1 122.48 123.66 51.97 o -3 12 1 73.79 39.72 41.66 o -2 12 1 391.95 402.34 39.98 o -1 12 1 295.81 268.21 39.84 o 0 12 1 91.88 59.71 34.88 o 1 12 1 165.66 200.55 35.05 o 2 12 1 27.66 34.18 41.34 o 3 12 1 60.69 32.32 41.90 o -10 0 2 907.11 937.16 33.04 o -8 0 2 0.89 6.45 27.90 o -6 0 2 1592.45 1744.67 23.51 o -4 0 2 5348.10 5689.84 113.23 o -2 0 2 5754.29 5539.47 20.63 o 2 0 2 4411.89 4329.41 25.70 o 4 0 2 103.73 171.98 41.46 o 6 0 2 1243.47 1233.14 21.32 o 8 0 2 44.53 42.63 27.50 o 10 0 2 1464.06 1433.95 53.73 o -11 1 2 2831.99 2951.97 43.66 o -10 1 2 82.43 70.71 21.83 o -9 1 2 211.29 213.63 20.65 o -8 1 2 3228.45 3191.67 26.72 o -7 1 2 7317.63 7175.46 34.83 o -6 1 2 6442.39 5726.70 28.69 o -5 1 2 1220.61 1090.32 13.82 o -4 1 2 1963.22 1923.80 14.87 o -3 1 2 12600.82 12379.19 44.54 o -2 1 2 3256.02 2701.21 33.50 o -1 1 2 488.18 373.23 14.77 o 1 1 2 3294.03 2897.29 15.85 o 2 1 2 603.62 761.90 17.16 o 3 1 2 974.74 1002.90 10.83 o 4 1 2 1083.72 1164.64 12.38 o 5 1 2 721.15 1028.20 14.03 o 6 1 2 2454.59 2204.29 19.39 o 7 1 2 8821.23 8657.96 37.60 o 8 1 2 1551.50 1610.40 20.84 o 9 1 2 377.04 351.83 20.58 o 10 1 2 678.33 691.62 21.71 o 11 1 2 2566.36 2630.21 34.53 o -11 2 2 223.84 226.98 25.96 o -10 2 2 10.19 9.93 24.28 o -9 2 2 435.86 410.64 20.65 o -8 2 2 707.88 748.27 19.86 o -7 2 2 9.24 6.62 18.90 o -6 2 2 701.72 738.33 16.28 o -5 2 2 1514.63 1816.49 44.35 o -4 2 2 1135.82 1200.33 12.54 o -3 2 2 2198.41 2199.70 14.81 o -2 2 2 505.52 513.53 9.20 o -1 2 2 8848.61 8597.99 51.85 o 0 2 2 39.89 49.41 8.98 o 1 2 2 5591.67 5493.99 25.83 o 2 2 2 84.87 74.84 12.79 o 3 2 2 372.23 377.23 14.02 o 4 2 2 316.66 300.26 11.18 o 5 2 2 0.88 181.06 21.30 o 6 2 2 66.30 42.69 16.41 o 7 2 2 111.43 110.91 18.41 o 8 2 2 219.31 215.73 19.38 o 9 2 2 9.05 21.70 20.74 o 10 2 2 28.81 28.19 24.48 o 11 2 2 165.49 173.48 26.17 o -11 3 2 314.95 329.91 29.54 o -10 3 2 9188.39 9114.75 60.38 o -9 3 2 13.71 14.95 23.78 o -8 3 2 357.44 319.08 19.40 o -7 3 2 1953.29 1795.52 19.84 o -6 3 2 6944.05 6468.73 40.14 o -5 3 2 266.95 320.28 14.15 o -4 3 2 107.61 94.74 12.28 o -3 3 2 50.21 82.66 10.38 o -2 3 2 56190.62 54114.41 401.44 o -1 3 2 802.17 894.86 19.35 o 0 3 2 11207.57 11127.93 85.51 o 1 3 2 4779.00 4405.90 21.73 o 2 3 2 45464.70 43256.33 292.85 o 3 3 2 1118.69 1064.05 14.62 o 4 3 2 995.94 1176.10 17.02 o 5 3 2 662.07 597.76 13.10 o 6 3 2 12715.25 11987.11 56.00 o 7 3 2 897.23 854.01 18.71 o 8 3 2 598.28 543.12 19.70 o 9 3 2 1.47 10.85 23.29 o 10 3 2 8616.29 8543.99 70.11 o 11 3 2 13.22 21.10 29.54 o -11 4 2 188.85 148.98 39.40 o -10 4 2 58.97 53.28 27.64 o -9 4 2 246.69 236.83 26.33 o -8 4 2 249.80 251.22 24.95 o -7 4 2 47.81 36.21 23.32 o -6 4 2 546.90 566.91 16.40 o -5 4 2 581.44 643.60 24.30 o -4 4 2 123.88 105.74 11.75 o -3 4 2 56.95 66.52 14.91 o -2 4 2 2765.34 2672.35 44.06 o -1 4 2 3113.31 3153.55 28.31 o 0 4 2 20.77 18.67 20.81 o 1 4 2 497.79 487.33 19.56 o 2 4 2 1997.90 2109.15 20.03 o 3 4 2 54.08 43.66 14.27 o 4 4 2 420.60 471.01 21.56 o 5 4 2 314.65 334.75 19.42 o 6 4 2 107.45 106.66 21.63 o 7 4 2 213.05 198.71 23.92 o 8 4 2 1006.94 975.58 31.49 o 9 4 2 103.22 114.42 26.38 o 10 4 2 63.52 62.23 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