#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:47:31 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181096 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/76/2217696.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_2217696_Fobs loop_ _publ_author_name 'P\'erez, Hiram' 'Mascarenhas, Yvonne' 'Est\'evez-Hern\'andez, Osvaldo' 'Santos Jr, Sauli' 'Duque, Julio' _publ_section_title ; 1-Furoyl-3-methyl-3-phenylthiourea ; _journal_coeditor_code XU2395 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o513 _journal_volume 64 _journal_year 2008 _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 96.115 _cell_angle_gamma 90.000 _cell_length_a 10.2420 _cell_length_b 13.5250 _cell_length_c 18.4320 _exptl_crystal_F_000 1088.00 _reflns_d_resolution_high 0.8411 _cod_data_source_file xu2395Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Cuba 1F' _shelx_refln_list_code 4 _shelx_f_calc_maximum 214.47 _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 3 0 0 3396.91 3284.93 67.90 o 4 0 0 217.56 203.08 12.55 o 5 0 0 4482.39 4619.14 94.04 o 6 0 0 3474.18 3568.00 136.13 o 7 0 0 1474.21 1340.63 81.00 o 8 0 0 244.65 313.18 69.15 o 9 0 0 380.41 348.08 45.32 o 10 0 0 120.70 74.79 50.60 o 11 0 0 372.22 390.79 107.95 o 12 0 0 5.74 2.29 57.38 o 2 1 0 41342.48 38566.12 918.35 o 3 1 0 1908.73 1771.68 36.61 o 4 1 0 31.47 28.60 8.37 o 5 1 0 4782.07 4080.57 572.26 o 6 1 0 1596.69 1366.89 167.22 o 7 1 0 451.43 485.56 20.84 o 8 1 0 88.62 72.81 17.35 o 9 1 0 462.89 520.64 41.83 o 10 1 0 1323.80 1453.26 73.30 o 11 1 0 0.56 30.16 33.87 o 12 1 0 0.03 14.04 46.26 o 2 2 0 346.76 293.39 8.21 o 3 2 0 3166.36 3075.90 43.44 o 4 2 0 5062.75 5098.13 87.96 o 5 2 0 1489.85 1467.32 30.74 o 6 2 0 164.43 181.86 10.55 o 7 2 0 867.26 870.58 80.65 o 8 2 0 15.45 15.13 15.24 o 9 2 0 8.93 7.22 13.83 o 10 2 0 57.10 73.37 43.33 o 11 2 0 112.83 27.96 31.91 o 12 2 0 243.63 214.68 45.58 o 1 3 0 428.33 379.04 10.15 o 2 3 0 5426.38 5198.56 69.17 o 3 3 0 1200.58 1061.83 24.68 o 4 3 0 198.98 157.50 17.16 o 5 3 0 55.12 58.16 6.29 o 6 3 0 296.30 265.78 17.55 o 7 3 0 82.08 59.89 12.06 o 8 3 0 742.27 698.72 24.42 o 9 3 0 395.86 358.87 44.24 o 10 3 0 437.80 403.40 31.98 o 11 3 0 26.90 -8.11 23.01 o 1 4 0 198.99 159.49 8.09 o 2 4 0 6273.07 6043.91 76.40 o 3 4 0 869.45 850.18 17.09 o 4 4 0 5151.38 5165.24 68.81 o 5 4 0 297.21 309.85 25.22 o 6 4 0 385.83 429.05 12.80 o 7 4 0 711.91 717.11 22.96 o 8 4 0 723.62 759.69 25.98 o 9 4 0 383.39 359.09 19.89 o 10 4 0 45.54 34.93 15.49 o 11 4 0 3.04 -8.86 24.16 o 1 5 0 422.80 412.33 13.93 o 2 5 0 218.75 196.41 17.12 o 3 5 0 253.18 221.22 10.75 o 4 5 0 453.50 396.01 12.68 o 5 5 0 965.93 945.82 21.42 o 6 5 0 202.01 231.01 12.43 o 7 5 0 418.79 419.59 20.27 o 8 5 0 6.52 -7.03 17.49 o 9 5 0 23.16 27.74 18.69 o 10 5 0 204.61 152.76 19.73 o 11 5 0 20.81 16.80 27.38 o 0 6 0 2035.14 2099.27 58.22 o 1 6 0 190.19 206.41 14.56 o 2 6 0 1581.69 1633.33 30.53 o 3 6 0 365.67 270.86 12.21 o 4 6 0 929.41 1043.62 24.99 o 5 6 0 12.33 -2.12 8.60 o 6 6 0 10.64 0.51 9.70 o 7 6 0 253.52 273.41 14.68 o 8 6 0 545.98 507.27 34.87 o 9 6 0 239.72 227.33 34.20 o 10 6 0 32.85 62.30 35.06 o 11 6 0 0.00 -8.75 33.20 o 1 7 0 323.51 329.99 18.79 o 2 7 0 92.59 66.91 13.68 o 3 7 0 297.30 296.46 14.04 o 4 7 0 4.83 15.88 14.03 o 5 7 0 458.79 508.96 23.71 o 6 7 0 0.62 -3.67 10.81 o 7 7 0 24.39 19.65 8.78 o 8 7 0 247.44 247.53 15.81 o 9 7 0 1.66 -3.28 23.68 o 10 7 0 2.87 -3.11 29.68 o 0 8 0 886.52 948.19 46.98 o 1 8 0 9.03 36.27 14.08 o 2 8 0 252.24 251.13 19.03 o 3 8 0 644.74 693.61 22.46 o 4 8 0 7.71 -6.66 11.03 o 5 8 0 191.32 185.05 16.53 o 6 8 0 8.60 9.88 11.99 o 7 8 0 84.28 77.64 13.95 o 8 8 0 47.59 45.99 16.61 o 9 8 0 30.91 16.84 23.36 o 10 8 0 238.73 251.82 45.24 o 1 9 0 279.20 289.30 19.78 o 2 9 0 354.95 387.40 20.65 o 3 9 0 1.08 -14.68 11.79 o 4 9 0 38.83 40.64 12.74 o 5 9 0 580.98 677.77 23.70 o 6 9 0 119.57 108.01 16.50 o 7 9 0 24.95 27.03 14.26 o 8 9 0 0.68 3.38 17.29 o 9 9 0 2.85 -5.95 37.90 o 10 9 0 22.99 -9.06 34.08 o 0 10 0 59.10 52.79 30.49 o 1 10 0 148.92 147.03 18.90 o 2 10 0 195.81 177.41 20.58 o 3 10 0 1067.83 1074.77 33.47 o 4 10 0 156.32 160.24 18.13 o 5 10 0 1.14 -1.12 14.62 o 6 10 0 164.17 169.11 58.33 o 7 10 0 46.44 56.21 19.25 o 8 10 0 74.81 60.43 21.08 o 9 10 0 0.52 -7.27 35.44 o 1 11 0 358.93 395.69 26.69 o 2 11 0 33.51 33.82 15.63 o 3 11 0 244.74 247.00 23.91 o 4 11 0 24.76 6.28 16.08 o 5 11 0 0.09 11.39 18.33 o 6 11 0 2.52 1.89 18.30 o 7 11 0 3.60 1.80 24.25 o 8 11 0 69.32 43.04 25.56 o 0 12 0 9.94 -22.47 35.21 o 1 12 0 437.88 414.52 30.60 o 2 12 0 262.44 220.55 21.64 o 3 12 0 126.34 108.32 19.70 o 4 12 0 570.54 531.35 27.47 o 5 12 0 19.00 15.35 17.87 o 6 12 0 82.90 38.90 23.87 o 7 12 0 10.44 35.11 30.56 o 8 12 0 0.44 8.04 48.99 o 1 13 0 21.28 8.99 29.29 o 2 13 0 22.36 52.08 28.81 o 3 13 0 0.24 10.03 26.42 o 4 13 0 73.18 100.30 37.53 o 5 13 0 372.72 369.76 41.11 o 6 13 0 71.07 59.17 57.10 o 7 13 0 37.83 98.19 46.81 o 0 14 0 380.57 289.34 55.92 o 1 14 0 5.61 -23.75 38.56 o 2 14 0 13.06 35.92 37.38 o 3 14 0 486.90 435.06 47.72 o 4 14 0 171.88 210.60 40.08 o 5 14 0 331.45 385.12 72.53 o 1 15 0 0.04 30.22 51.59 o 2 15 0 367.01 348.94 52.97 o 3 15 0 7.58 -5.00 31.46 o 4 15 0 24.00 -15.44 53.66 o 0 16 0 512.66 482.39 97.83 o 1 16 0 4.57 -11.48 66.46 o -12 1 1 13.50 -18.02 41.78 o -11 1 1 89.94 29.90 32.57 o -10 1 1 735.39 727.50 47.83 o -9 1 1 36.84 -21.69 22.64 o -8 1 1 120.30 134.54 14.64 o -7 1 1 33.58 34.61 14.58 o -6 1 1 33.22 12.89 8.71 o -5 1 1 452.49 404.40 53.05 o -4 1 1 1240.20 1352.94 19.12 o -3 1 1 0.66 -5.17 4.29 o 2 1 1 2330.65 2104.85 27.49 o 3 1 1 6633.40 6358.21 72.66 o 4 1 1 66.82 97.32 6.56 o 5 1 1 124.93 86.39 21.43 o 6 1 1 226.22 243.87 27.45 o 7 1 1 30.72 38.51 9.53 o 8 1 1 495.84 443.60 16.58 o 9 1 1 274.61 332.75 59.40 o 10 1 1 336.86 326.48 61.14 o 11 1 1 34.54 31.06 32.17 o 12 1 1 203.53 124.88 44.33 o -12 2 1 67.33 70.23 40.30 o -11 2 1 473.05 484.30 47.55 o -10 2 1 586.76 587.24 27.70 o -9 2 1 31.54 50.48 12.49 o -8 2 1 208.89 159.39 30.93 o -7 2 1 2.20 19.37 9.10 o -6 2 1 9.20 9.45 8.52 o -5 2 1 16.29 25.26 7.68 o -4 2 1 5498.91 5381.44 66.78 o -3 2 1 205.32 190.41 7.65 o -2 2 1 32048.11 30080.93 590.16 o -1 2 1 2.42 14.12 4.78 o 0 2 1 1581.15 1063.91 334.41 o 2 2 1 3882.43 3919.22 52.35 o 3 2 1 3136.14 3105.27 39.53 o 4 2 1 975.94 995.39 17.28 o 5 2 1 2391.05 2350.73 43.11 o 6 2 1 3891.54 3992.72 70.13 o 7 2 1 73.74 70.43 10.39 o 8 2 1 1778.91 1561.71 163.12 o 9 2 1 11.50 18.87 11.70 o 10 2 1 83.34 102.62 32.49 o 11 2 1 9.63 73.98 37.48 o -11 3 1 150.27 144.56 21.74 o -10 3 1 12.00 15.51 14.23 o -9 3 1 299.99 259.06 44.50 o -8 3 1 388.61 360.77 17.13 o -7 3 1 159.55 158.59 12.88 o -6 3 1 2326.12 2421.03 49.97 o -5 3 1 515.74 518.77 11.26 o -4 3 1 5071.92 4209.66 403.30 o -3 3 1 142.63 142.48 6.23 o -2 3 1 2342.66 2054.41 29.82 o -1 3 1 236.81 246.44 10.81 o 0 3 1 10492.98 10139.70 152.46 o 1 3 1 99.71 117.97 6.22 o 2 3 1 1076.53 911.34 16.81 o 3 3 1 5767.06 5681.81 73.65 o 4 3 1 2485.06 2473.64 36.30 o 5 3 1 113.64 119.56 13.16 o 6 3 1 141.46 154.23 13.03 o 7 3 1 444.83 451.16 18.75 o 8 3 1 1625.13 1607.72 41.93 o 9 3 1 66.07 67.74 24.94 o 10 3 1 135.28 123.28 15.60 o 11 3 1 108.42 92.83 49.08 o -11 4 1 17.00 25.52 34.22 o -10 4 1 96.68 69.42 26.11 o -9 4 1 297.38 286.77 18.55 o -8 4 1 2138.12 2099.84 48.31 o -7 4 1 453.58 487.42 20.74 o -6 4 1 5276.28 5559.87 78.07 o -5 4 1 302.36 265.62 27.27 o -4 4 1 159.66 167.30 8.18 o -3 4 1 743.65 738.03 14.40 o -2 4 1 6114.43 5648.63 77.10 o -1 4 1 251.58 281.06 13.13 o 0 4 1 969.87 911.57 18.62 o 1 4 1 3614.96 3331.68 53.52 o 2 4 1 1170.77 1090.58 20.13 o 3 4 1 271.67 245.97 9.39 o 4 4 1 971.91 1134.35 22.15 o 5 4 1 3333.17 3430.59 51.22 o 6 4 1 921.01 911.70 18.89 o 7 4 1 4.30 4.25 11.56 o 8 4 1 11.21 6.16 13.21 o 9 4 1 180.62 189.20 22.87 o 10 4 1 1048.07 883.81 82.47 o 11 4 1 24.05 15.30 22.39 o -11 5 1 14.25 20.80 25.02 o -10 5 1 97.87 58.58 18.87 o -9 5 1 154.20 129.65 16.48 o -8 5 1 377.84 410.31 23.29 o -7 5 1 22.33 14.91 7.99 o -6 5 1 696.63 751.28 58.42 o -5 5 1 499.29 506.37 14.85 o -4 5 1 938.64 868.98 18.13 o -3 5 1 464.63 460.95 17.54 o -2 5 1 4555.28 4658.33 65.88 o -1 5 1 106.79 81.41 9.29 o 0 5 1 440.73 447.46 15.62 o 1 5 1 2055.04 2005.86 35.60 o 2 5 1 9.36 17.55 7.28 o 3 5 1 58.07 53.10 8.55 o 4 5 1 3033.77 3044.95 50.37 o 5 5 1 104.91 111.43 9.55 o 6 5 1 4.18 0.82 7.56 o 7 5 1 0.20 -5.72 15.81 o 8 5 1 2201.15 2335.63 75.43 o 9 5 1 717.92 754.90 33.30 o 10 5 1 431.77 401.71 33.71 o 11 5 1 18.57 11.76 31.22 o -11 6 1 8.90 15.04 31.08 o -10 6 1 0.84 13.49 23.01 o -9 6 1 260.37 267.60 46.43 o -8 6 1 1.67 -0.81 20.32 o -7 6 1 92.71 99.29 10.74 o -6 6 1 756.55 796.06 28.53 o -5 6 1 1281.48 1432.57 32.14 o -4 6 1 335.98 369.24 13.78 o -3 6 1 292.02 311.63 12.87 o -2 6 1 51.77 38.28 11.43 o -1 6 1 1042.91 953.73 22.96 o 0 6 1 305.56 252.70 18.31 o 1 6 1 149.16 190.78 16.66 o 2 6 1 437.08 417.42 15.21 o 3 6 1 347.81 368.25 15.53 o 4 6 1 56.64 53.66 9.88 o 5 6 1 257.20 297.44 16.10 o 6 6 1 1590.13 1618.29 92.87 o 7 6 1 332.93 357.92 21.86 o 8 6 1 854.45 919.74 37.66 o 9 6 1 113.71 94.41 21.62 o 10 6 1 30.57 52.35 42.85 o 11 6 1 3.92 12.98 30.42 o -10 7 1 1.28 10.17 22.42 o -9 7 1 19.09 -2.79 22.49 o -8 7 1 767.09 798.29 32.00 o -7 7 1 160.14 145.46 24.32 o -6 7 1 757.32 804.49 33.94 o -5 7 1 8.38 26.90 9.10 o -4 7 1 1059.67 1215.14 29.48 o -3 7 1 4343.55 4592.09 68.33 o -2 7 1 144.62 161.56 10.43 o -1 7 1 243.08 234.76 14.03 o 0 7 1 109.54 159.99 13.93 o 1 7 1 83.35 64.74 11.57 o 2 7 1 2740.84 2687.10 47.33 o 3 7 1 1.32 4.08 8.93 o 4 7 1 25.46 65.34 11.53 o 5 7 1 4.41 -5.75 8.89 o 6 7 1 20.88 19.50 10.86 o 7 7 1 135.52 117.73 13.06 o 8 7 1 91.73 79.91 23.94 o 9 7 1 110.60 121.42 23.95 o 10 7 1 0.08 -0.50 27.15 o -10 8 1 9.45 -10.50 37.43 o -9 8 1 23.84 73.62 29.02 o -8 8 1 899.66 867.31 40.11 o -7 8 1 447.16 461.48 19.28 o -6 8 1 35.17 44.15 15.05 o -5 8 1 212.50 198.24 14.87 o -4 8 1 120.76 125.90 12.52 o -3 8 1 80.57 81.34 11.17 o -2 8 1 28.44 7.83 9.54 o -1 8 1 846.32 825.28 25.23 o 0 8 1 3899.01 4071.85 69.59 o 1 8 1 2.00 -9.21 13.10 o 2 8 1 1037.77 1110.83 29.96 o 3 8 1 258.74 267.23 14.88 o 4 8 1 1294.69 1367.51 33.47 o 5 8 1 252.76 275.77 15.98 o 6 8 1 174.56 167.25 14.16 o 7 8 1 256.17 288.03 16.17 o 8 8 1 351.78 350.05 41.99 o 9 8 1 14.41 19.70 24.00 o 10 8 1 3.86 -45.94 30.63 o -10 9 1 230.18 258.86 88.84 o -9 9 1 0.58 14.22 37.99 o -8 9 1 35.77 24.71 16.18 o -7 9 1 18.61 27.19 15.36 o -6 9 1 64.56 64.47 16.45 o -5 9 1 3.13 -9.92 13.47 o -4 9 1 136.51 162.54 14.95 o -3 9 1 175.42 201.72 16.12 o -2 9 1 37.01 31.29 12.04 o -1 9 1 488.74 558.97 26.26 o 0 9 1 139.54 146.52 17.45 o 1 9 1 274.32 288.19 20.90 o 2 9 1 946.63 981.28 38.97 o 3 9 1 827.02 869.97 26.81 o 4 9 1 646.38 605.98 23.43 o 5 9 1 33.26 28.63 18.97 o 6 9 1 1120.92 1204.05 32.69 o 7 9 1 127.96 127.06 15.05 o 8 9 1 34.34 53.12 25.55 o 9 9 1 19.79 60.98 33.70 o -9 10 1 11.32 -26.10 37.65 o -8 10 1 30.29 11.96 22.09 o -7 10 1 68.18 58.97 20.78 o -6 10 1 70.30 82.41 60.09 o -5 10 1 190.05 186.23 17.83 o -4 10 1 36.41 69.39 15.76 o -3 10 1 39.67 53.78 15.47 o -2 10 1 124.06 106.05 15.77 o -1 10 1 574.80 531.68 25.53 o 0 10 1 50.17 58.64 19.65 o 1 10 1 503.70 553.58 28.97 o 2 10 1 17.26 20.38 18.22 o 3 10 1 48.06 55.39 14.52 o 4 10 1 742.77 796.00 27.67 o 5 10 1 363.99 372.53 22.67 o 6 10 1 40.85 46.42 15.33 o 7 10 1 0.34 -3.27 18.31 o 8 10 1 18.99 11.59 19.14 o 9 10 1 3.42 -12.60 45.33 o -8 11 1 4.98 13.30 27.21 o -7 11 1 215.12 174.19 26.61 o -6 11 1 14.63 39.52 18.21 o -5 11 1 6.18 -9.21 18.03 o -4 11 1 1316.80 1314.33 38.30 o -3 11 1 789.23 782.68 29.08 o -2 11 1 32.11 39.59 14.24 o -1 11 1 3283.52 3594.85 73.74 o 0 11 1 35.16 53.63 20.30 o 1 11 1 933.01 1021.89 41.08 o 2 11 1 455.83 424.80 27.41 o 3 11 1 734.65 750.66 29.96 o 4 11 1 31.13 53.80 15.56 o 5 11 1 8.01 34.15 14.62 o 6 11 1 11.57 5.54 18.92 o 7 11 1 11.12 -1.21 22.80 o 8 11 1 33.94 -8.57 25.62 o -8 12 1 235.18 177.94 46.07 o -7 12 1 8.88 27.64 36.50 o -6 12 1 298.67 305.47 33.12 o -5 12 1 143.85 109.21 23.40 o -4 12 1 148.68 162.64 22.95 o -3 12 1 28.12 48.23 19.53 o -2 12 1 480.77 451.99 26.61 o -1 12 1 0.04 -5.07 15.59 o 0 12 1 570.60 502.90 37.25 o 1 12 1 981.71 1056.91 42.06 o 2 12 1 126.32 107.06 23.21 o 3 12 1 179.31 158.80 21.24 o 4 12 1 5.77 20.58 18.70 o 5 12 1 13.45 50.49 20.85 o 6 12 1 482.05 445.81 35.78 o 7 12 1 35.32 41.76 27.00 o -7 13 1 40.78 101.20 49.92 o -6 13 1 119.53 143.77 49.92 o -5 13 1 407.44 425.97 52.59 o -4 13 1 102.57 84.72 28.49 o -3 13 1 3.67 -15.97 31.12 o -2 13 1 61.64 77.16 32.04 o -1 13 1 85.84 144.21 32.18 o 0 13 1 9.15 8.98 29.55 o 1 13 1 8.94 49.14 28.19 o 2 13 1 0.04 22.36 21.46 o 3 13 1 1.60 14.80 32.25 o 4 13 1 84.64 97.99 26.82 o 5 13 1 19.03 44.26 36.39 o 6 13 1 377.31 440.50 60.10 o 7 13 1 76.29 50.73 46.38 o -5 14 1 132.22 211.93 54.71 o -4 14 1 4.96 -39.49 32.60 o -3 14 1 479.79 418.47 40.69 o -2 14 1 34.81 8.72 68.05 o -1 14 1 3.14 -22.68 32.18 o 0 14 1 4.09 35.81 34.69 o 1 14 1 719.11 667.90 62.04 o 2 14 1 98.89 113.06 34.71 o 3 14 1 11.65 2.15 37.00 o 4 14 1 309.55 329.89 52.87 o 5 14 1 1.97 -32.27 72.53 o -4 15 1 1.43 -9.60 42.91 o -3 15 1 4.01 103.02 97.91 o -2 15 1 0.47 9.61 55.67 o -1 15 1 41.95 -15.14 55.11 o 0 15 1 87.84 143.84 74.21 o 1 15 1 0.42 -14.71 54.21 o 2 15 1 31.98 -8.84 39.38 o 3 15 1 45.06 48.41 38.73 o 4 15 1 2.83 -18.31 49.92 o -1 16 1 4.84 -26.87 62.31 o 0 16 1 1.06 -19.08 68.68 o 1 16 1 52.68 58.65 58.40 o -12 0 2 2.03 19.12 49.92 o -11 0 2 91.32 100.15 49.02 o -10 0 2 153.92 169.09 47.53 o -9 0 2 100.14 8.53 38.69 o -8 0 2 2852.11 2985.69 134.40 o -7 0 2 910.56 1010.00 37.49 o 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