#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:48:51 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181100 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/80/2218024.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_2218024_Fobs loop_ _publ_author_name 'P\'erez, Hiram' 'Mascarenhas, Yvonne' 'Est\'evez-Hern\'andez, Osvaldo' 'Santos Jr, Sauli' 'Duque, Julio' _publ_section_title ; 1-Benzyl-3-(2-furoyl)thiourea ; _journal_coeditor_code XU2401 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o695 _journal_volume 64 _journal_year 2008 _space_group_IT_number 92 _symmetry_space_group_name_Hall 'P 4abw 2nw' _symmetry_space_group_name_H-M 'P 41 21 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.4450 _cell_length_b 9.4450 _cell_length_c 27.1070 _exptl_crystal_F_000 1088.00 _reflns_d_resolution_high 0.8411 _cod_data_source_file xu2401Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Cuba 2d' _shelx_refln_list_code 4 _shelx_f_calc_maximum 154.78 _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+1/2' 'x+1/2, -y+1/2, -z+3/4' '-x+1/2, y+1/2, -z+1/4' '-y, -x, -z+1/2' 'y, x, -z' 'y+1/2, -x+1/2, z+3/4' '-y+1/2, x+1/2, z+1/4' 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 0 2 0 307.15 275.36 6.26 o 1 2 0 3191.91 3120.68 48.48 o 1 3 0 6063.58 5720.58 84.81 o 2 3 0 5543.35 5378.38 86.84 o 3 3 0 876.55 708.38 21.46 o 0 4 0 683.33 586.84 19.63 o 1 4 0 560.11 536.19 10.42 o 2 4 0 261.99 280.36 7.92 o 3 4 0 786.12 807.88 19.44 o 4 4 0 6732.22 6648.59 142.92 o 1 5 0 3309.23 3326.37 48.89 o 2 5 0 210.76 229.57 7.96 o 3 5 0 62.64 61.45 6.78 o 4 5 0 12.76 16.10 4.87 o 5 5 0 3271.08 3288.78 97.28 o 0 6 0 1435.22 1377.33 38.02 o 1 6 0 513.94 513.94 11.94 o 2 6 0 290.81 281.83 8.06 o 3 6 0 1947.84 1899.94 37.86 o 4 6 0 221.36 229.91 9.94 o 5 6 0 6.43 -5.72 5.10 o 6 6 0 3775.18 3686.38 94.18 o 1 7 0 0.34 -3.58 5.06 o 2 7 0 1141.92 1088.11 23.27 o 3 7 0 25.96 20.46 5.44 o 4 7 0 1.42 0.86 6.52 o 5 7 0 409.75 380.47 12.88 o 6 7 0 883.20 953.40 39.63 o 7 7 0 0.01 6.33 18.09 o 0 8 0 375.85 373.52 20.67 o 1 8 0 13.05 7.29 5.66 o 2 8 0 17.94 18.01 6.91 o 3 8 0 1062.04 1042.90 52.91 o 4 8 0 811.11 754.46 31.77 o 5 8 0 26.18 39.34 13.11 o 6 8 0 49.81 46.64 14.38 o 7 8 0 424.92 451.99 40.79 o 1 9 0 417.20 485.59 20.08 o 2 9 0 821.48 845.40 27.78 o 3 9 0 0.05 -11.92 12.23 o 4 9 0 25.23 22.82 9.68 o 5 9 0 448.80 519.08 30.18 o 6 9 0 0.46 2.73 10.73 o 0 10 0 1740.12 1801.93 103.10 o 1 10 0 793.44 842.90 31.18 o 2 10 0 179.19 186.65 14.05 o 3 10 0 135.44 135.44 17.37 o 4 10 0 261.79 266.56 23.14 o 5 10 0 59.63 46.05 14.09 o 1 11 0 0.94 -17.03 11.36 o 2 11 0 48.72 41.53 12.20 o -1 2 1 1637.82 1497.25 24.79 o 1 2 1 1650.06 1498.82 25.27 o -2 3 1 2302.78 2330.49 40.18 o -1 3 1 6625.32 6262.74 91.67 o 0 3 1 3197.89 3081.00 41.28 o 1 3 1 6754.72 6433.27 93.76 o 2 3 1 2280.23 2309.59 40.34 o 3 3 1 714.81 626.10 18.27 o -3 4 1 875.04 827.36 17.50 o -2 4 1 4078.49 4153.51 64.32 o -1 4 1 1074.69 1076.36 17.64 o 0 4 1 90.67 104.57 4.41 o 1 4 1 1080.37 1076.76 18.12 o 2 4 1 4030.76 4116.00 64.10 o 3 4 1 911.96 900.93 18.91 o 4 4 1 23956.79 24953.37 582.99 o -4 5 1 32.60 43.98 6.67 o -3 5 1 3101.83 3208.76 58.77 o -2 5 1 1621.95 1668.62 28.17 o -1 5 1 1023.22 989.52 17.32 o 0 5 1 417.19 423.33 10.12 o 1 5 1 1021.68 1023.75 19.58 o 2 5 1 1616.27 1663.15 31.52 o 3 5 1 3013.20 3121.34 57.32 o 4 5 1 27.77 30.87 5.22 o 5 5 1 310.87 305.42 9.93 o -5 6 1 819.20 811.81 27.77 o -4 6 1 714.19 759.06 19.96 o -3 6 1 127.97 112.61 7.89 o -2 6 1 291.90 283.49 7.81 o -1 6 1 1546.74 1577.99 27.28 o 0 6 1 1645.82 1689.77 29.79 o 1 6 1 1563.70 1572.86 28.08 o 2 6 1 280.98 280.03 9.03 o 3 6 1 125.50 106.50 7.35 o 4 6 1 707.61 719.90 19.63 o 5 6 1 803.94 788.35 19.94 o 6 6 1 5414.81 5399.35 215.57 o -6 7 1 92.30 94.83 44.31 o -5 7 1 491.12 462.60 15.52 o -4 7 1 1040.11 1060.31 26.98 o -3 7 1 289.01 276.29 15.57 o -2 7 1 44.57 42.21 5.08 o -1 7 1 980.00 1038.91 20.38 o 0 7 1 1971.71 2123.62 39.33 o 1 7 1 969.56 964.08 18.83 o 2 7 1 45.11 36.68 5.13 o 3 7 1 284.05 256.54 18.00 o 4 7 1 1031.07 1021.14 26.50 o 5 7 1 512.96 473.04 23.13 o 6 7 1 96.44 116.22 16.89 o 7 7 1 463.33 467.78 31.95 o -7 8 1 81.97 103.04 21.71 o -6 8 1 116.87 129.54 26.68 o -5 8 1 123.63 107.77 16.07 o -4 8 1 232.86 209.70 12.76 o -3 8 1 958.27 990.52 24.12 o -2 8 1 292.48 302.58 10.60 o -1 8 1 218.29 207.87 10.27 o 0 8 1 619.56 684.50 17.04 o 1 8 1 226.32 212.42 9.59 o 2 8 1 291.93 289.10 10.49 o 3 8 1 977.80 1019.24 34.59 o 4 8 1 239.48 225.08 13.04 o 5 8 1 125.51 150.02 19.15 o 6 8 1 119.60 141.65 17.18 o 7 8 1 80.07 68.28 19.82 o -6 9 1 109.78 100.28 15.63 o -5 9 1 37.87 27.56 11.54 o -4 9 1 53.05 39.00 13.01 o -3 9 1 755.25 715.20 51.99 o -2 9 1 330.09 322.24 15.32 o -1 9 1 49.70 46.74 9.86 o 0 9 1 17.89 35.37 24.41 o 1 9 1 48.38 54.97 8.62 o 2 9 1 318.68 313.43 14.88 o 3 9 1 771.72 788.36 33.67 o 4 9 1 49.52 69.60 11.65 o 5 9 1 40.14 39.49 10.69 o 6 9 1 109.68 127.83 19.15 o -5 10 1 15.10 9.45 10.14 o -4 10 1 78.49 68.82 14.32 o -3 10 1 202.75 201.95 19.66 o -2 10 1 266.76 276.97 16.13 o -1 10 1 265.61 266.86 22.32 o 0 10 1 61.98 58.42 10.06 o 1 10 1 257.74 249.44 16.27 o 2 10 1 264.72 337.71 24.13 o 3 10 1 197.82 221.43 18.78 o 4 10 1 74.78 53.78 12.68 o 5 10 1 16.12 7.34 13.38 o -2 11 1 98.66 77.55 12.15 o -1 11 1 16.75 11.48 9.65 o 0 11 1 9.88 1.65 11.49 o 1 11 1 19.52 26.14 12.56 o 2 11 1 102.09 70.94 12.51 o -1 2 2 924.02 980.60 17.51 o 0 2 2 18117.03 16350.69 392.94 o 1 2 2 913.28 944.62 16.51 o -2 3 2 1850.39 1867.77 33.04 o -1 3 2 3611.76 3506.76 47.17 o 0 3 2 285.68 308.95 8.67 o 1 3 2 3568.00 3423.11 53.48 o 2 3 2 1844.43 1910.60 34.01 o 3 3 2 6339.10 6444.37 97.95 o -3 4 2 1500.20 1506.11 29.87 o -2 4 2 464.21 511.31 11.35 o -1 4 2 2516.13 2479.55 35.82 o 0 4 2 351.06 310.74 6.61 o 1 4 2 2459.68 2278.46 131.53 o 2 4 2 481.24 521.57 28.01 o 3 4 2 1486.24 1479.61 29.18 o 4 4 2 280.74 316.90 9.71 o -4 5 2 863.94 817.33 17.57 o -3 5 2 627.52 600.22 14.59 o -2 5 2 2052.97 2169.64 32.92 o -1 5 2 522.98 516.80 10.64 o 0 5 2 1480.67 1351.13 25.14 o 1 5 2 521.10 542.39 11.07 o 2 5 2 2067.40 2177.25 36.60 o 3 5 2 621.50 627.22 15.53 o 4 5 2 852.87 844.08 18.52 o 5 5 2 261.06 263.81 9.45 o -5 6 2 270.89 285.29 10.99 o -4 6 2 390.02 393.70 12.20 o -3 6 2 5.79 13.07 5.81 o -2 6 2 372.49 350.61 9.27 o -1 6 2 936.43 988.06 19.05 o 0 6 2 28.93 21.93 4.77 o 1 6 2 925.71 1002.55 18.77 o 2 6 2 377.25 392.34 15.44 o 3 6 2 4.92 11.43 5.85 o 4 6 2 381.69 402.05 12.83 o 5 6 2 286.13 277.34 10.38 o 6 6 2 9.43 -8.52 6.23 o -6 7 2 19.42 27.13 11.51 o -5 7 2 812.96 755.87 24.31 o -4 7 2 508.90 543.98 17.10 o -3 7 2 373.78 365.19 11.17 o -2 7 2 401.31 400.44 11.50 o -1 7 2 467.26 478.69 12.53 o 0 7 2 42.64 31.75 5.06 o 1 7 2 474.78 487.56 12.99 o 2 7 2 399.15 407.84 13.71 o 3 7 2 388.41 411.51 12.87 o 4 7 2 508.57 567.68 21.68 o 5 7 2 806.36 753.34 24.54 o 6 7 2 19.54 26.45 12.60 o 7 7 2 155.13 154.39 20.19 o -7 8 2 46.62 49.41 14.02 o -6 8 2 43.22 55.59 14.94 o -5 8 2 193.79 218.33 20.08 o -4 8 2 228.95 243.31 24.29 o -3 8 2 45.57 51.10 7.82 o -2 8 2 799.70 819.21 19.74 o -1 8 2 651.14 686.79 18.02 o 0 8 2 44.77 57.21 8.22 o 1 8 2 642.76 705.54 23.73 o 2 8 2 808.48 816.80 25.12 o 3 8 2 46.57 44.37 7.25 o 4 8 2 228.33 243.13 20.19 o 5 8 2 194.61 236.43 23.51 o 6 8 2 43.41 30.73 13.74 o 7 8 2 46.15 28.03 17.63 o -6 9 2 173.75 163.47 17.48 o -5 9 2 136.00 145.69 15.37 o -4 9 2 283.49 281.21 20.24 o -3 9 2 170.48 159.68 13.58 o -2 9 2 65.75 66.50 9.11 o -1 9 2 111.10 108.26 10.05 o 0 9 2 42.50 47.69 9.85 o 1 9 2 109.13 115.73 11.99 o 2 9 2 65.66 56.48 9.04 o 3 9 2 165.93 140.30 15.13 o 4 9 2 292.60 335.47 25.78 o 5 9 2 135.03 119.79 15.45 o 6 9 2 171.58 201.91 48.38 o -5 10 2 68.38 62.86 15.80 o -4 10 2 11.48 -7.42 12.61 o -3 10 2 119.45 97.74 13.91 o -2 10 2 116.12 141.47 12.63 o -1 10 2 204.75 222.88 14.37 o 0 10 2 13.18 26.19 10.26 o 1 10 2 199.99 198.44 16.58 o 2 10 2 117.87 105.04 16.84 o 3 10 2 115.68 123.66 16.21 o 4 10 2 11.20 37.14 16.40 o 5 10 2 70.69 80.20 15.06 o -2 11 2 3.90 15.12 12.05 o -1 11 2 35.69 27.56 9.92 o 0 11 2 334.70 305.95 26.71 o 1 11 2 32.64 28.36 9.93 o 2 11 2 4.15 19.96 10.58 o 1 1 3 1536.69 1408.08 33.64 o -1 2 3 4643.21 4415.28 89.31 o 0 2 3 3987.23 3687.16 43.91 o 1 2 3 4665.47 4512.59 62.93 o 2 2 3 2655.71 2664.44 46.29 o -2 3 3 1967.97 1947.43 35.48 o -1 3 3 761.12 761.70 12.25 o 0 3 3 2500.19 2530.62 31.95 o 1 3 3 752.93 750.95 13.63 o 2 3 3 1958.25 1934.19 35.09 o 3 3 3 537.78 514.91 11.69 o -3 4 3 2201.28 2316.54 42.25 o -2 4 3 898.91 966.37 18.23 o -1 4 3 457.58 453.48 8.81 o 0 4 3 10.37 10.34 3.88 o 1 4 3 463.11 469.72 8.91 o 2 4 3 889.13 951.58 17.83 o 3 4 3 2217.87 2275.27 41.99 o 4 4 3 4235.78 4445.54 72.58 o -4 5 3 19.50 26.66 6.33 o -3 5 3 627.14 697.84 16.94 o -2 5 3 53.59 56.39 5.08 o -1 5 3 284.63 265.29 6.74 o 0 5 3 4221.94 4195.88 106.82 o 1 5 3 288.91 301.97 10.24 o 2 5 3 52.07 56.60 4.66 o 3 5 3 632.21 675.40 16.84 o 4 5 3 18.70 15.96 4.88 o 5 5 3 464.94 459.94 13.22 o -5 6 3 689.54 710.85 25.88 o -4 6 3 1171.30 1227.78 27.00 o -3 6 3 72.21 85.32 7.77 o -2 6 3 35.12 38.41 5.30 o -1 6 3 950.16 1015.67 19.52 o 0 6 3 40.97 55.52 6.48 o 1 6 3 953.72 993.46 27.97 o 2 6 3 36.09 41.19 6.09 o 3 6 3 74.21 86.37 7.84 o 4 6 3 1168.15 1233.00 27.47 o 5 6 3 690.94 759.77 21.59 o 6 6 3 2015.66 1821.59 66.60 o -6 7 3 45.09 25.58 15.83 o -5 7 3 122.15 120.86 12.83 o -4 7 3 2.68 9.61 8.54 o -3 7 3 138.92 140.66 9.52 o -2 7 3 351.48 370.95 10.77 o -1 7 3 241.85 233.31 8.50 o 0 7 3 0.65 -8.16 5.44 o 1 7 3 244.57 244.53 8.90 o 2 7 3 350.61 369.37 11.10 o 3 7 3 137.74 149.72 9.92 o 4 7 3 2.79 16.14 6.53 o 5 7 3 119.17 105.62 11.43 o 6 7 3 45.46 35.50 14.02 o 7 7 3 291.61 291.87 23.02 o -7 8 3 9.74 26.23 17.91 o -6 8 3 21.56 28.35 16.59 o -5 8 3 58.22 57.28 8.14 o -4 8 3 86.50 67.80 7.60 o -3 8 3 192.52 204.17 9.32 o -2 8 3 297.43 294.62 11.09 o -1 8 3 143.74 153.70 8.88 o 0 8 3 3.95 0.37 6.17 o 1 8 3 143.02 146.24 8.72 o 2 8 3 297.20 307.31 11.72 o 3 8 3 192.48 187.00 9.07 o 4 8 3 85.39 76.40 13.32 o 5 8 3 57.57 52.04 14.02 o 6 8 3 20.74 0.09 12.55 o 7 8 3 10.04 19.47 18.22 o -6 9 3 21.06 11.44 9.93 o -5 9 3 164.20 182.75 18.14 o -4 9 3 44.25 43.35 13.87 o -3 9 3 85.94 91.56 11.26 o -2 9 3 114.94 122.18 10.85 o -1 9 3 40.32 27.61 11.10 o 0 9 3 113.42 111.12 12.27 o 1 9 3 39.27 36.91 9.74 o 2 9 3 114.65 139.54 10.65 o 3 9 3 88.25 93.13 12.79 o 4 9 3 45.33 44.12 10.70 o 5 9 3 165.04 171.38 19.08 o 6 9 3 20.39 16.45 13.65 o -5 10 3 36.26 19.97 11.82 o -4 10 3 72.45 83.85 15.27 o -3 10 3 114.44 78.58 13.41 o -2 10 3 141.06 141.64 13.30 o -1 10 3 76.26 84.15 13.84 o 0 10 3 193.13 207.70 14.85 o 1 10 3 77.15 77.59 19.06 o 2 10 3 143.21 157.82 14.88 o 3 10 3 114.94 123.15 31.16 o 4 10 3 71.34 51.80 11.90 o 5 10 3 36.52 22.22 20.58 o -2 11 3 5.28 3.44 9.51 o -1 11 3 181.34 142.35 15.67 o 0 11 3 16.03 2.07 9.20 o 1 11 3 180.82 127.90 14.74 o 2 11 3 5.22 17.19 13.58 o 0 1 4 5492.87 5060.69 66.71 o 1 1 4 5583.64 5267.97 69.01 o -1 2 4 363.19 336.16 12.37 o 0 2 4 281.81 282.36 4.68 o 1 2 4 353.49 344.22 7.01 o 2 2 4 2129.32 2093.49 34.07 o -2 3 4 2370.08 2486.93 44.76 o -1 3 4 1139.06 1156.82 27.17 o 0 3 4 157.78 184.16 6.12 o 1 3 4 1143.23 1175.27 21.02 o 2 3 4 2377.18 2512.49 47.91 o 3 3 4 4112.13 4064.12 64.40 o -3 4 4 6.81 4.28 3.68 o -2 4 4 142.17 137.45 5.66 o -1 4 4 1267.05 1328.12 19.87 o 0 4 4 1317.55 1132.33 38.88 o 1 4 4 1259.21 1264.80 22.29 o 2 4 4 142.16 130.76 6.21 o 3 4 4 5.91 7.92 3.74 o 4 4 4 8.32 4.21 3.84 o -4 5 4 35.07 33.96 5.27 o -3 5 4 502.59 512.34 13.72 o -2 5 4 175.96 189.60 7.79 o -1 5 4 460.76 498.90 11.98 o 0 5 4 473.06 500.30 9.50 o 1 5 4 465.57 491.02 10.52 o 2 5 4 173.77 179.32 6.68 o 3 5 4 505.95 496.87 12.79 o 4 5 4 35.28 36.28 5.13 o 5 5 4 1155.07 1157.83 23.07 o -5 6 4 135.06 115.71 9.37 o -4 6 4 171.99 169.38 9.30 o -3 6 4 34.05 35.65 4.45 o -2 6 4 12.42 19.12 3.89 o -1 6 4 1138.52 1215.53 36.77 o 0 6 4 254.21 293.92 15.77 o 1 6 4 1127.13 1212.62 20.12 o 2 6 4 12.51 13.53 3.38 o 3 6 4 33.38 29.58 5.35 o 4 6 4 167.33 158.50 9.13 o 5 6 4 136.15 136.21 8.58 o 6 6 4 11.64 13.22 6.42 o -6 7 4 68.71 77.98 13.81 o -5 7 4 626.24 569.87 26.78 o -4 7 4 38.42 39.47 5.64 o -3 7 4 263.58 264.76 10.99 o -2 7 4 282.87 278.15 16.32 o -1 7 4 409.72 418.00 10.78 o 0 7 4 1113.04 1176.37 24.45 o 1 7 4 409.34 409.44 16.58 o 2 7 4 276.09 279.85 9.52 o 3 7 4 262.61 264.03 10.25 o 4 7 4 39.88 30.18 8.26 o 5 7 4 626.90 572.58 26.49 o 6 7 4 71.43 73.01 14.12 o 7 7 4 14.36 5.37 16.86 o -7 8 4 246.92 244.05 26.84 o -6 8 4 395.05 392.70 28.12 o -5 8 4 80.32 79.44 10.02 o -4 8 4 41.96 32.31 5.92 o -3 8 4 395.50 400.89 19.55 o -2 8 4 227.12 251.72 9.75 o -1 8 4 247.47 271.98 14.32 o 0 8 4 15.21 16.64 5.14 o 1 8 4 252.01 260.94 17.05 o 2 8 4 228.32 233.75 9.83 o 3 8 4 401.40 411.18 13.83 o 4 8 4 40.31 13.75 10.40 o 5 8 4 80.33 78.00 18.51 o 6 8 4 397.72 441.37 48.38 o 7 8 4 242.10 164.84 26.68 o -6 9 4 8.25 13.23 13.53 o -5 9 4 81.25 67.76 15.29 o -4 9 4 134.81 113.67 14.43 o -3 9 4 74.56 65.36 10.44 o -2 9 4 174.02 182.74 12.14 o -1 9 4 352.77 386.81 16.12 o 0 9 4 4.04 5.47 9.53 o 1 9 4 349.47 403.66 17.95 o 2 9 4 172.29 173.19 12.95 o 3 9 4 75.56 64.04 11.46 o 4 9 4 135.51 170.79 14.68 o 5 9 4 84.34 100.93 13.73 o 6 9 4 8.16 -23.07 15.38 o -4 10 4 101.91 89.12 16.00 o -3 10 4 14.37 3.37 17.00 o -2 10 4 54.05 70.69 12.50 o -1 10 4 89.54 86.54 10.68 o 0 10 4 52.34 58.24 10.13 o 1 10 4 90.68 80.26 9.80 o 2 10 4 53.58 45.00 10.05 o 3 10 4 14.87 12.69 10.91 o 4 10 4 99.50 60.69 12.07 o -1 11 4 77.77 54.53 11.56 o 0 11 4 12.62 23.91 11.22 o 1 11 4 76.40 55.01 16.84 o 0 1 5 42.61 45.37 2.48 o 1 1 5 8435.11 8032.19 114.49 o -1 2 5 2955.91 2843.76 34.30 o 0 2 5 35.56 49.69 7.56 o 1 2 5 2912.84 2781.49 37.38 o 2 2 5 3606.49 3472.62 48.52 o -2 3 5 1183.53 1167.78 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