#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/79/2017942.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_2017942_Fobs loop_ _publ_author_name 'Guti\'errez, Alexander' 'Insuasty, Braulio' 'Cobo, Justo' 'Glidewell, Christopher' _publ_section_title ; 3-Benzyl-2-(4-fluorophenyl)-1,3-thiazolidin-4-one ; _journal_coeditor_code SF3141 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o10 _journal_page_last o12 _journal_volume 67 _journal_year 2011 _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 94.706 _cell_angle_gamma 90.000 _cell_length_a 9.6931 _cell_length_b 16.8888 _cell_length_c 16.4202 _exptl_crystal_F_000 1200.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file sf3141Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' agm150 - SHELXL' _shelx_refln_list_code 4 _shelx_f_calc_maximum 284.63 _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 8920.01 8263.23 79.84 o 3 0 0 752.68 723.50 19.19 o 4 0 0 7811.07 8340.34 90.71 o 5 0 0 88.05 90.03 20.60 o 6 0 0 1064.58 1106.55 48.15 o 7 0 0 2.75 15.90 32.31 o 8 0 0 4757.71 5167.32 103.05 o 9 0 0 21.92 116.76 61.55 o 10 0 0 2.00 42.39 80.22 o 11 0 0 52.44 -95.04 95.04 o 2 1 0 22.72 5.93 6.32 o 3 1 0 1499.78 1465.78 18.90 o 4 1 0 4.43 20.06 9.97 o 5 1 0 168.57 167.97 13.69 o 6 1 0 6593.30 6734.09 74.28 o 7 1 0 336.15 397.41 26.12 o 8 1 0 1625.31 1674.14 57.60 o 9 1 0 35.19 60.04 42.31 o 10 1 0 17.43 -54.43 54.43 o 11 1 0 1.34 -67.40 67.40 o 1 2 0 63.07 46.49 9.59 o 2 2 0 5547.47 5281.03 40.37 o 3 2 0 3392.53 3238.06 31.05 o 4 2 0 2.40 25.67 9.98 o 5 2 0 625.87 677.58 24.23 o 6 2 0 233.32 210.86 17.80 o 7 2 0 174.29 160.33 21.64 o 8 2 0 16.57 -26.48 30.52 o 9 2 0 93.12 73.25 40.03 o 10 2 0 0.69 38.95 55.85 o 11 2 0 189.84 232.24 72.02 o 1 3 0 17680.01 16451.69 107.81 o 2 3 0 588.76 630.90 12.91 o 3 3 0 1527.27 1398.84 20.05 o 4 3 0 37.84 47.02 10.37 o 5 3 0 113.16 71.13 12.78 o 6 3 0 515.37 473.23 21.33 o 7 3 0 0.03 16.97 23.93 o 8 3 0 194.49 116.06 35.61 o 9 3 0 211.78 262.30 48.78 o 10 3 0 5.06 -59.17 59.17 o 11 3 0 15.24 -67.29 67.29 o 0 4 0 2423.31 2236.88 31.81 o 1 4 0 1087.27 1011.71 16.90 o 2 4 0 23272.72 22964.58 144.60 o 3 4 0 5608.47 5411.56 46.32 o 4 4 0 225.10 245.40 12.42 o 5 4 0 1195.24 1261.01 22.15 o 6 4 0 916.46 915.38 21.18 o 7 4 0 27.02 24.40 24.35 o 8 4 0 278.66 255.52 33.00 o 9 4 0 175.93 119.02 42.73 o 10 4 0 430.47 419.24 64.50 o 11 4 0 16.45 0.92 72.53 o 1 5 0 11.25 7.52 10.50 o 2 5 0 14426.23 14924.70 105.14 o 3 5 0 363.69 401.49 13.35 o 4 5 0 641.74 634.92 17.24 o 5 5 0 63.54 74.15 16.48 o 6 5 0 3463.61 3432.63 40.99 o 7 5 0 3.18 -8.62 18.23 o 8 5 0 486.27 475.36 41.32 o 9 5 0 146.11 176.60 47.31 o 10 5 0 52.65 38.68 56.70 o 11 5 0 32.91 -57.16 68.91 o 0 6 0 14073.85 14048.23 132.10 o 1 6 0 605.20 599.74 15.68 o 2 6 0 386.43 375.94 14.97 o 3 6 0 2207.51 2162.19 29.58 o 4 6 0 25.70 37.32 12.44 o 5 6 0 1963.43 1940.55 29.84 o 6 6 0 221.53 206.56 22.45 o 7 6 0 846.80 874.78 28.87 o 8 6 0 3597.05 3669.49 71.59 o 9 6 0 47.14 21.78 51.53 o 10 6 0 41.53 -55.21 61.73 o 11 6 0 165.03 84.86 69.45 o 1 7 0 14.41 10.82 11.86 o 2 7 0 15.67 32.14 12.90 o 3 7 0 4676.19 4706.92 46.48 o 4 7 0 4.63 9.00 16.80 o 5 7 0 232.84 264.72 19.67 o 6 7 0 57.71 49.50 20.08 o 7 7 0 57.61 100.56 29.11 o 8 7 0 867.54 859.83 48.35 o 9 7 0 2.66 43.57 50.26 o 10 7 0 129.62 155.45 63.87 o 0 8 0 1549.39 1524.45 36.57 o 1 8 0 2979.07 2915.37 34.29 o 2 8 0 236.06 226.97 14.97 o 3 8 0 266.65 213.86 17.08 o 4 8 0 5.71 34.39 17.58 o 5 8 0 5984.03 6296.23 69.27 o 6 8 0 116.45 145.30 22.88 o 7 8 0 174.71 203.86 27.82 o 8 8 0 896.09 927.48 68.35 o 9 8 0 3.98 -24.56 44.24 o 10 8 0 1.20 -32.24 64.24 o 1 9 0 420.74 384.91 20.65 o 2 9 0 691.60 722.67 19.82 o 3 9 0 5.54 35.27 15.36 o 4 9 0 508.49 471.15 27.25 o 5 9 0 453.50 471.76 25.68 o 6 9 0 9.04 -2.93 25.78 o 7 9 0 1122.23 1203.10 48.40 o 8 9 0 816.86 800.83 51.74 o 9 9 0 0.39 55.23 53.28 o 10 9 0 17.18 37.30 82.40 o 0 10 0 3092.32 3369.00 58.50 o 1 10 0 478.45 514.79 20.91 o 2 10 0 619.07 554.73 21.59 o 3 10 0 0.64 -7.22 19.45 o 4 10 0 148.27 175.44 23.50 o 5 10 0 49.05 42.34 22.63 o 6 10 0 2967.86 2836.73 53.34 o 7 10 0 876.82 957.99 56.84 o 8 10 0 2.73 -0.92 44.43 o 9 10 0 92.71 64.97 59.82 o 10 10 0 587.39 348.76 138.76 o 1 11 0 782.67 774.74 26.74 o 2 11 0 0.11 28.74 18.72 o 3 11 0 812.40 821.26 29.37 o 4 11 0 15.61 6.11 24.09 o 5 11 0 7.29 -20.01 25.67 o 6 11 0 315.78 274.38 46.90 o 7 11 0 9.20 -41.52 41.52 o 8 11 0 7.90 60.35 53.98 o 9 11 0 318.30 286.17 79.21 o 0 12 0 288.94 298.39 33.26 o 1 12 0 620.16 608.89 26.82 o 2 12 0 597.91 661.29 29.48 o 3 12 0 3172.75 3339.73 55.22 o 4 12 0 340.25 292.73 28.19 o 5 12 0 1449.90 1490.52 52.35 o 6 12 0 187.49 66.07 44.68 o 7 12 0 630.82 788.57 59.78 o 8 12 0 14.82 5.47 55.02 o 9 12 0 191.21 40.63 97.58 o 1 13 0 1751.00 1810.94 42.63 o 2 13 0 1.63 40.29 25.01 o 3 13 0 2203.70 2145.54 45.10 o 4 13 0 31.08 67.86 29.17 o 5 13 0 308.37 312.99 42.11 o 6 13 0 172.83 193.30 47.98 o 7 13 0 56.74 114.05 62.21 o 8 13 0 57.99 56.58 67.17 o 9 13 0 1153.49 850.88 171.62 o 0 14 0 527.12 471.87 41.81 o 1 14 0 1150.52 1107.82 39.73 o 2 14 0 135.83 117.51 26.29 o 3 14 0 2578.52 2665.48 61.32 o 4 14 0 4.46 80.54 45.58 o 5 14 0 1985.78 2059.09 89.23 o 6 14 0 222.99 158.94 51.24 o 7 14 0 4.39 1.58 52.63 o 8 14 0 71.24 202.66 82.64 o 1 15 0 229.83 212.17 36.99 o 2 15 0 1382.74 1475.26 48.28 o 3 15 0 108.03 41.80 42.18 o 4 15 0 77.51 80.16 45.91 o 5 15 0 600.68 596.27 57.60 o 6 15 0 725.62 703.40 85.70 o 7 15 0 7.51 64.95 71.01 o 0 16 0 103.88 105.39 54.10 o 1 16 0 59.17 -17.23 42.48 o 2 16 0 868.87 713.68 50.11 o 3 16 0 406.17 421.11 50.39 o 4 16 0 133.87 39.37 54.22 o 5 16 0 140.59 183.22 52.06 o 6 16 0 15.60 -23.55 57.41 o 7 16 0 188.49 167.80 79.43 o 1 17 0 201.93 246.38 49.25 o 2 17 0 1.36 21.43 48.20 o 3 17 0 151.43 82.38 49.82 o 4 17 0 33.50 -43.15 50.48 o 5 17 0 344.49 358.22 61.70 o 6 17 0 107.97 112.50 78.48 o 0 18 0 128.48 78.96 95.24 o 1 18 0 643.46 521.36 61.91 o 2 18 0 0.02 32.08 63.64 o 3 18 0 779.57 1091.69 71.09 o 4 18 0 43.83 54.68 61.39 o 5 18 0 428.73 237.82 114.95 o 1 19 0 46.54 -7.65 66.17 o 2 19 0 17.14 4.93 66.11 o 3 19 0 9.40 -3.99 66.14 o 4 19 0 312.35 352.34 75.39 o 0 20 0 1188.59 1334.31 142.14 o 1 20 0 28.64 -0.77 78.53 o 2 20 0 220.34 104.97 87.06 o -11 1 1 67.69 5.37 63.66 o -10 1 1 587.80 590.79 61.50 o -9 1 1 0.16 -2.11 40.07 o -8 1 1 161.70 141.31 28.51 o -7 1 1 93.26 111.51 25.36 o -6 1 1 126.87 95.62 18.08 o -5 1 1 143.92 166.82 16.10 o -4 1 1 1534.93 1565.90 24.38 o -3 1 1 554.29 574.82 15.14 o -2 1 1 6183.38 5909.53 40.62 o 2 1 1 23266.86 22460.88 136.57 o 3 1 1 8652.69 8500.28 59.89 o 4 1 1 2448.00 2432.68 26.86 o 5 1 1 2.51 -3.18 11.83 o 6 1 1 138.83 88.00 14.99 o 7 1 1 366.92 369.58 24.10 o 8 1 1 438.66 408.71 33.14 o 9 1 1 76.98 25.54 41.50 o 10 1 1 1319.04 1288.34 95.71 o 11 1 1 153.51 102.15 74.46 o -11 2 1 96.48 56.17 65.48 o -10 2 1 99.55 89.89 49.67 o -9 2 1 19.85 -3.25 39.65 o -8 2 1 1996.81 2104.75 48.93 o -7 2 1 31.88 12.58 26.39 o -6 2 1 5833.58 5788.61 65.84 o -5 2 1 373.93 380.10 20.47 o -4 2 1 5911.01 5627.06 48.35 o -3 2 1 662.62 650.77 13.64 o -2 2 1 13545.87 12987.26 82.59 o -1 2 1 399.93 416.71 9.37 o 1 2 1 564.36 481.06 10.77 o 2 2 1 11370.38 11062.29 76.39 o 3 2 1 1790.00 1801.34 20.54 o 4 2 1 9.85 -10.32 10.32 o 5 2 1 45.26 16.93 11.60 o 6 2 1 181.26 122.35 19.15 o 7 2 1 5.81 19.53 20.11 o 8 2 1 766.35 786.80 38.00 o 9 2 1 107.14 168.44 49.77 o 10 2 1 748.48 418.39 62.78 o 11 2 1 8.87 -21.82 65.57 o -11 3 1 45.94 48.74 65.98 o -10 3 1 2177.10 2295.66 77.80 o -9 3 1 242.03 155.92 43.48 o -8 3 1 59.41 0.90 30.43 o -7 3 1 89.27 73.07 26.07 o -6 3 1 0.12 38.02 19.87 o -5 3 1 1032.28 1024.16 24.26 o -4 3 1 8.24 24.21 9.77 o -3 3 1 830.57 843.08 15.66 o -2 3 1 1165.49 1278.55 18.51 o -1 3 1 3071.23 2869.71 27.27 o 0 3 1 6534.22 5827.77 40.19 o 1 3 1 99.12 80.94 9.95 o 2 3 1 13734.98 13277.50 89.60 o 3 3 1 3066.42 2958.58 30.32 o 4 3 1 927.62 861.24 16.82 o 5 3 1 6.85 25.81 11.33 o 6 3 1 2915.83 2815.42 39.93 o 7 3 1 18.95 14.75 23.22 o 8 3 1 732.58 750.33 39.33 o 9 3 1 80.50 13.93 47.55 o 10 3 1 744.44 806.07 76.72 o 11 3 1 14.72 -31.89 67.13 o -11 4 1 6.79 84.46 71.96 o -10 4 1 0.75 -32.88 56.33 o -9 4 1 47.18 -49.60 49.60 o -8 4 1 76.36 62.25 32.00 o -7 4 1 766.37 701.30 28.99 o -6 4 1 3168.97 3176.68 39.42 o -5 4 1 721.06 714.13 20.15 o -4 4 1 298.68 273.37 14.07 o -3 4 1 2531.75 2475.23 28.53 o -2 4 1 48.30 60.43 10.60 o -1 4 1 157.47 196.34 11.23 o 0 4 1 4.97 22.22 8.63 o 1 4 1 20.84 57.08 13.72 o 2 4 1 10496.75 10517.09 78.35 o 3 4 1 1221.21 1135.92 19.39 o 4 4 1 3.65 26.57 10.96 o 5 4 1 2894.56 2993.86 34.87 o 6 4 1 815.04 779.51 20.34 o 7 4 1 33.36 59.98 23.22 o 8 4 1 1264.33 1378.93 48.57 o 9 4 1 421.47 376.33 47.66 o 10 4 1 35.09 47.02 58.40 o 11 4 1 0.72 12.18 67.10 o -11 5 1 2.52 49.29 69.05 o -10 5 1 189.24 205.74 53.09 o -9 5 1 46.73 -24.84 43.80 o -8 5 1 41.85 50.67 36.15 o -7 5 1 64.04 53.87 17.08 o -6 5 1 172.21 169.19 21.06 o -5 5 1 671.59 633.13 20.98 o -4 5 1 82.47 57.84 12.43 o -3 5 1 5254.79 5499.51 49.90 o -2 5 1 48.84 33.79 11.22 o -1 5 1 2216.45 2030.71 24.01 o 0 5 1 20.20 21.46 12.79 o 1 5 1 2119.20 1885.02 23.55 o 2 5 1 1315.69 1278.64 19.58 o 3 5 1 4796.47 4826.97 46.33 o 4 5 1 358.61 309.04 15.57 o 5 5 1 6840.58 7096.68 62.45 o 6 5 1 65.61 56.70 15.53 o 7 5 1 1094.27 1053.33 26.83 o 8 5 1 35.71 39.62 27.27 o 9 5 1 793.19 805.46 55.08 o 10 5 1 0.38 -60.20 60.20 o 11 5 1 1.87 77.39 68.68 o -11 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1 19.97 20.02 10.76 o 2 7 1 1424.31 1295.15 21.54 o 3 7 1 3707.05 3770.79 42.01 o 4 7 1 828.25 899.04 25.05 o 5 7 1 1085.71 1050.76 28.77 o 6 7 1 0.70 -19.39 19.39 o 7 7 1 167.98 117.27 22.05 o 8 7 1 1520.00 1465.75 71.83 o 9 7 1 185.64 132.19 50.00 o 10 7 1 759.22 795.41 74.29 o -10 8 1 394.57 233.46 64.37 o -9 8 1 11.30 -9.84 48.08 o -8 8 1 3603.91 3662.20 82.85 o -7 8 1 51.22 46.27 26.05 o -6 8 1 1577.21 1538.59 36.69 o -5 8 1 49.86 50.62 19.58 o -4 8 1 5833.63 6393.50 64.21 o -3 8 1 187.15 222.55 17.23 o -2 8 1 2.70 -8.49 12.30 o -1 8 1 1179.02 1210.88 22.95 o 0 8 1 3921.15 4155.73 41.97 o 1 8 1 285.62 248.80 14.04 o 2 8 1 1756.25 2104.15 30.04 o 3 8 1 389.01 389.13 18.87 o 4 8 1 1104.93 1055.33 32.32 o 5 8 1 4.22 26.33 26.89 o 6 8 1 2140.22 2287.90 46.34 o 7 8 1 795.83 805.09 34.87 o 8 8 1 13.25 -5.31 35.66 o 9 8 1 37.26 127.46 64.34 o 10 8 1 6.77 39.43 62.48 o -10 9 1 37.22 92.58 78.78 o -9 9 1 0.25 14.42 53.36 o -8 9 1 39.38 -24.60 43.71 o -7 9 1 435.56 439.19 40.78 o -6 9 1 114.26 76.84 27.15 o -5 9 1 2231.57 2248.89 45.78 o -4 9 1 55.71 67.48 19.87 o -3 9 1 38.33 23.15 17.75 o -2 9 1 460.58 558.26 21.95 o -1 9 1 1078.43 1121.56 24.49 o 0 9 1 90.72 65.84 14.48 o 1 9 1 267.01 236.32 16.37 o 2 9 1 451.11 517.40 19.92 o 3 9 1 1439.85 1395.15 27.27 o 4 9 1 48.26 33.34 24.36 o 5 9 1 1151.77 1160.58 32.40 o 6 9 1 477.60 436.09 30.90 o 7 9 1 2780.33 2767.48 58.82 o 8 9 1 692.81 650.40 49.57 o 9 9 1 25.53 61.65 64.31 o 10 9 1 0.03 35.58 67.63 o -10 10 1 0.37 26.58 75.15 o -9 10 1 620.31 603.98 89.68 o -8 10 1 3.56 30.75 47.42 o -7 10 1 854.91 812.20 49.00 o -6 10 1 2.45 26.29 29.51 o -5 10 1 989.70 1006.57 45.28 o -4 10 1 5.98 38.20 23.88 o -3 10 1 3655.49 3609.39 47.66 o -2 10 1 191.68 180.44 16.94 o -1 10 1 2999.66 2902.17 39.72 o 0 10 1 119.78 120.58 17.25 o 1 10 1 5402.14 5609.47 60.34 o 2 10 1 161.17 142.98 18.05 o 3 10 1 557.98 544.09 23.66 o 4 10 1 156.10 137.37 24.05 o 5 10 1 7.21 -1.89 23.03 o 6 10 1 441.86 404.46 30.05 o 7 10 1 1175.23 1263.63 51.31 o 8 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