#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/98/2229817.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_2229817_Fobs loop_ _publ_author_name 'Huang, Jian-Ying' 'Zhou, Fengyan' _publ_section_title ; 4,5-Bis(4-fluorophenyl)-5-hydroxy-3-(2-methylpropanoyl)-1-phenylpyrrolidin-2-one ; _journal_coeditor_code RZ2536 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o873 _journal_page_last o874 _journal_volume 67 _journal_year 2011 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 121.963 _cell_angle_gamma 90.000 _cell_length_a 24.5062 _cell_length_b 10.2180 _cell_length_c 20.5539 _exptl_crystal_F_000 1824.00 _reflns_d_resolution_high 0.8223 _[local]_cod_data_source_file rz2536Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' m4 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 388.01 _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' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 81425.09 82897.44 1897.09 o 4 0 0 3783.39 3081.18 81.61 o 6 0 0 53583.21 51063.77 1151.67 o 8 0 0 3186.68 3205.51 89.93 o 10 0 0 48.97 38.19 13.01 o 12 0 0 2344.57 2160.61 76.03 o 14 0 0 867.31 858.21 60.38 o 16 0 0 1077.41 1021.07 69.45 o 18 0 0 52.37 58.58 43.12 o 20 0 0 579.54 429.72 68.40 o 22 0 0 139.63 114.78 56.35 o 24 0 0 62.33 26.17 52.93 o 1 1 0 3236.59 3176.90 54.84 o 3 1 0 490.24 476.96 15.76 o 5 1 0 2073.07 1875.40 34.32 o 7 1 0 6183.10 6117.89 91.55 o 9 1 0 1065.23 993.47 27.09 o 11 1 0 112.84 121.14 14.79 o 13 1 0 520.79 536.43 24.54 o 15 1 0 4429.94 4344.74 105.60 o 17 1 0 12.23 -6.25 26.75 o 19 1 0 1098.73 1081.37 87.59 o 21 1 0 787.12 818.76 61.48 o 23 1 0 13.43 4.21 35.69 o 25 1 0 6.52 35.28 40.13 o 0 2 0 14335.50 13445.78 310.48 o 2 2 0 571.90 582.78 18.04 o 4 2 0 4398.85 4626.19 68.91 o 6 2 0 2296.23 2294.29 41.82 o 8 2 0 15054.70 15012.03 180.71 o 10 2 0 43.30 36.80 11.70 o 12 2 0 59.11 66.01 17.19 o 14 2 0 1835.94 1682.69 38.90 o 16 2 0 395.27 458.23 30.14 o 18 2 0 150.58 148.64 35.68 o 20 2 0 14.81 17.43 32.84 o 22 2 0 31.35 -1.72 36.88 o 24 2 0 39.75 -8.77 56.94 o 1 3 0 5068.66 4708.54 85.51 o 3 3 0 5568.04 5470.84 80.54 o 5 3 0 10482.80 10434.85 146.42 o 7 3 0 391.02 421.47 19.03 o 9 3 0 4951.74 4950.86 82.10 o 11 3 0 1498.48 1531.21 34.97 o 13 3 0 1.14 0.80 12.51 o 15 3 0 2.23 -9.11 14.64 o 17 3 0 7.34 -23.34 23.34 o 19 3 0 22.33 42.27 32.78 o 21 3 0 0.17 -6.01 35.55 o 23 3 0 10.21 -6.78 64.53 o 0 4 0 16813.15 16744.20 393.67 o 2 4 0 2794.23 3040.47 63.31 o 4 4 0 6400.05 6694.62 99.72 o 6 4 0 860.70 669.18 22.82 o 8 4 0 6.40 -5.84 9.75 o 10 4 0 2412.91 2442.74 45.34 o 12 4 0 708.84 808.99 28.23 o 14 4 0 350.47 517.11 27.56 o 16 4 0 6.62 -14.78 17.73 o 18 4 0 7.96 3.85 19.95 o 20 4 0 57.47 88.42 38.42 o 22 4 0 1.24 -34.05 44.31 o 1 5 0 829.82 765.81 28.23 o 3 5 0 6966.59 7442.38 137.46 o 5 5 0 14044.57 14507.15 203.77 o 7 5 0 726.16 854.48 33.12 o 9 5 0 2133.61 2019.41 46.47 o 11 5 0 737.21 734.33 29.08 o 13 5 0 1095.66 1070.39 34.76 o 15 5 0 2276.64 2245.93 51.60 o 17 5 0 778.42 768.22 35.17 o 19 5 0 182.09 210.12 29.18 o 21 5 0 288.42 353.61 58.43 o 23 5 0 44.84 74.20 49.14 o 0 6 0 143.46 148.09 26.17 o 2 6 0 243.87 291.03 39.18 o 4 6 0 546.23 470.88 21.22 o 6 6 0 815.49 879.96 29.10 o 8 6 0 2452.11 2371.22 51.95 o 10 6 0 40.49 46.09 16.72 o 12 6 0 359.09 330.22 24.75 o 14 6 0 6.18 32.72 19.98 o 16 6 0 1.32 -0.30 21.01 o 18 6 0 421.55 522.79 48.72 o 20 6 0 52.12 37.03 27.25 o 22 6 0 5.87 -23.38 42.10 o 1 7 0 656.13 720.47 33.05 o 3 7 0 178.80 136.84 21.18 o 5 7 0 879.14 807.94 29.78 o 7 7 0 1309.20 1239.15 37.71 o 9 7 0 827.04 864.61 33.55 o 11 7 0 40.08 51.83 17.95 o 13 7 0 169.33 226.42 25.15 o 15 7 0 109.49 99.45 24.09 o 17 7 0 921.18 846.94 47.23 o 19 7 0 0.65 -24.35 31.20 o 0 8 0 879.29 945.77 56.21 o 2 8 0 104.37 145.33 31.97 o 4 8 0 2903.35 2912.89 61.84 o 6 8 0 2428.85 2342.90 55.49 o 8 8 0 1.81 -16.34 16.34 o 10 8 0 137.70 137.29 20.68 o 12 8 0 851.32 857.27 49.17 o 14 8 0 377.28 420.52 39.39 o 16 8 0 4.97 1.28 30.22 o 18 8 0 6.09 -28.24 28.24 o 1 9 0 2374.75 2463.91 70.29 o 3 9 0 533.77 537.82 32.19 o 5 9 0 304.89 365.73 38.44 o 7 9 0 934.02 962.38 48.62 o 9 9 0 602.15 600.04 37.44 o 11 9 0 224.93 244.92 33.26 o 13 9 0 19.28 65.72 29.75 o 15 9 0 0.23 -27.04 27.04 o 17 9 0 11.70 -31.04 31.18 o 0 10 0 711.92 826.01 62.30 o 2 10 0 140.57 146.11 33.95 o 4 10 0 34.64 2.49 33.30 o 6 10 0 801.01 761.56 49.19 o 8 10 0 1014.56 952.86 43.49 o 10 10 0 0.90 -5.20 24.67 o 12 10 0 13.72 19.09 28.45 o 14 10 0 23.13 43.87 36.23 o 1 11 0 2.61 68.18 29.23 o 3 11 0 193.49 289.74 46.93 o 5 11 0 50.92 75.62 32.75 o 7 11 0 22.07 13.07 29.87 o 9 11 0 1.01 0.96 28.96 o 11 11 0 81.02 68.10 34.61 o 0 12 0 18.94 105.11 45.50 o 2 12 0 2.14 -16.50 39.99 o 4 12 0 8.78 38.51 44.60 o 6 12 0 5.34 54.86 48.02 o -25 1 1 22.89 75.66 39.69 o -23 1 1 265.07 318.55 47.84 o -21 1 1 992.73 943.56 55.03 o -19 1 1 262.41 309.91 41.37 o -17 1 1 241.46 318.46 37.21 o -15 1 1 99.94 91.61 18.48 o -13 1 1 409.90 383.88 17.90 o -11 1 1 523.78 646.92 18.96 o -9 1 1 550.35 542.68 17.00 o -7 1 1 8456.85 8343.46 118.96 o -5 1 1 684.68 613.79 14.66 o -3 1 1 3932.00 3953.81 69.04 o -1 1 1 3197.37 3133.16 77.70 o 1 1 1 18745.50 18258.09 416.28 o 3 1 1 13920.40 13090.23 175.58 o 5 1 1 21935.31 21569.06 287.42 o 7 1 1 582.78 579.47 21.50 o 9 1 1 1270.83 1295.68 27.92 o 11 1 1 3.30 -0.25 9.69 o 13 1 1 974.78 969.90 32.71 o 15 1 1 1037.73 1031.16 49.21 o 17 1 1 85.12 1.17 28.70 o 19 1 1 144.14 166.34 39.04 o 21 1 1 31.10 63.78 38.00 o 23 1 1 84.68 57.24 42.40 o -24 2 1 59.09 82.89 40.48 o -22 2 1 2.32 26.13 34.17 o -20 2 1 325.19 392.92 45.00 o -18 2 1 4.32 -22.28 26.26 o -16 2 1 167.83 103.39 30.08 o -14 2 1 227.88 193.41 41.96 o -12 2 1 2233.07 2271.84 64.42 o -10 2 1 115.34 85.34 11.23 o -8 2 1 6160.44 6256.26 82.21 o -6 2 1 1115.67 1161.54 22.73 o -4 2 1 13069.87 13611.19 225.04 o -2 2 1 66220.87 67945.94 1076.75 o 2 2 1 5493.11 5418.58 77.59 o 4 2 1 1780.46 1563.93 30.90 o 6 2 1 1618.91 1600.83 40.09 o 8 2 1 11818.25 11638.26 166.47 o 10 2 1 576.04 596.62 44.59 o 12 2 1 1382.82 1363.85 33.37 o 14 2 1 134.49 150.63 18.72 o 16 2 1 102.33 132.72 45.57 o 18 2 1 530.95 623.43 51.71 o 20 2 1 1025.20 931.32 92.72 o 22 2 1 72.69 16.08 38.84 o 24 2 1 4.42 -11.19 41.51 o -25 3 1 16.18 108.90 44.83 o -23 3 1 170.32 202.90 45.70 o -21 3 1 0.27 -3.95 39.10 o -19 3 1 155.79 186.52 38.98 o -17 3 1 1.26 -16.37 16.37 o -15 3 1 5.14 -14.18 14.18 o -13 3 1 720.80 751.69 26.60 o -11 3 1 1622.22 1607.15 34.34 o -9 3 1 1315.30 1483.30 31.09 o -7 3 1 0.15 -6.85 6.85 o -5 3 1 2322.81 2424.36 42.49 o -3 3 1 1835.77 1798.45 32.35 o 1 3 1 152.37 157.25 12.32 o 3 3 1 10942.45 10854.91 150.59 o 5 3 1 145.19 176.41 19.93 o 7 3 1 818.81 977.26 27.96 o 9 3 1 8495.77 8418.64 128.41 o 11 3 1 158.63 172.50 16.38 o 13 3 1 1226.14 1290.66 35.29 o 15 3 1 532.41 586.42 35.64 o 17 3 1 0.30 -22.42 22.42 o 19 3 1 166.79 103.26 38.34 o 21 3 1 512.78 657.92 77.84 o 23 3 1 366.83 481.31 128.98 o -24 4 1 110.09 240.64 49.92 o -22 4 1 167.38 170.72 54.19 o -20 4 1 77.96 140.16 41.33 o -18 4 1 958.51 922.10 36.00 o -16 4 1 713.21 770.88 32.35 o -14 4 1 332.46 445.33 25.46 o -12 4 1 645.64 638.58 24.72 o -10 4 1 0.02 12.27 10.32 o -8 4 1 102.11 137.51 13.00 o -6 4 1 3633.19 3603.47 60.79 o -4 4 1 0.05 2.22 13.49 o -2 4 1 1527.01 1522.80 44.11 o 0 4 1 103.89 148.18 13.95 o 2 4 1 251.32 244.99 16.47 o 4 4 1 4118.35 4407.96 71.41 o 6 4 1 5.74 14.75 10.09 o 8 4 1 4315.56 4384.56 75.88 o 10 4 1 873.95 745.42 29.15 o 12 4 1 1761.60 1781.10 41.29 o 14 4 1 912.49 976.44 33.62 o 16 4 1 129.58 130.23 23.27 o 18 4 1 69.00 39.53 26.67 o 20 4 1 187.77 233.90 46.14 o 22 4 1 0.02 -2.68 42.60 o -23 5 1 108.26 135.69 57.76 o -21 5 1 482.47 495.87 55.12 o -19 5 1 172.98 180.29 29.27 o -17 5 1 217.03 296.13 39.81 o -15 5 1 1.45 -9.72 16.76 o -13 5 1 95.07 95.24 17.70 o -11 5 1 741.95 766.91 26.91 o -9 5 1 44.59 40.12 12.06 o -7 5 1 193.76 274.37 19.89 o -5 5 1 73.06 75.26 13.91 o -3 5 1 3848.40 4177.67 85.07 o -1 5 1 267.84 337.85 20.50 o 1 5 1 7036.75 7560.44 169.10 o 3 5 1 1266.28 1339.71 33.09 o 5 5 1 3911.20 4091.62 70.61 o 7 5 1 105.10 144.43 16.44 o 9 5 1 80.97 101.33 21.08 o 11 5 1 1225.63 1208.50 39.02 o 13 5 1 14.80 -3.09 20.75 o 15 5 1 1291.58 1343.84 41.44 o 17 5 1 89.52 90.36 24.96 o 19 5 1 276.58 354.19 66.70 o 21 5 1 213.38 297.90 70.03 o -22 6 1 6.57 15.61 43.82 o -20 6 1 131.59 152.73 44.48 o -18 6 1 255.10 252.12 29.28 o -16 6 1 21.90 27.28 21.26 o -14 6 1 985.34 949.64 39.00 o -12 6 1 523.35 583.69 27.41 o -10 6 1 325.56 304.53 21.06 o -8 6 1 733.32 721.66 27.79 o -6 6 1 2324.24 2719.43 53.72 o -4 6 1 3410.64 3542.71 63.43 o -2 6 1 124.34 110.10 17.09 o 0 6 1 2108.27 2231.79 81.30 o 2 6 1 14.94 8.17 12.84 o 4 6 1 398.57 420.89 20.75 o 6 6 1 147.44 206.40 29.15 o 8 6 1 918.61 1061.57 34.67 o 10 6 1 27.89 8.17 27.37 o 12 6 1 66.58 55.34 19.49 o 14 6 1 1124.87 1119.16 39.09 o 16 6 1 389.28 387.18 31.41 o 18 6 1 63.98 43.77 24.71 o 20 6 1 45.51 16.11 32.51 o -21 7 1 0.84 -19.21 33.08 o -19 7 1 209.81 183.17 36.46 o -17 7 1 86.96 84.87 42.26 o -15 7 1 52.63 44.22 26.42 o -13 7 1 1424.13 1507.19 41.87 o -11 7 1 142.54 177.85 23.13 o -9 7 1 293.09 321.77 22.01 o -7 7 1 972.31 965.62 32.72 o -5 7 1 166.37 204.73 18.80 o -3 7 1 170.97 187.98 33.97 o -1 7 1 18.71 -3.18 14.00 o 1 7 1 575.20 489.80 28.17 o 3 7 1 10.89 -9.67 12.65 o 5 7 1 1951.29 1939.10 46.95 o 7 7 1 32.54 22.62 16.27 o 9 7 1 45.11 43.76 18.79 o 11 7 1 749.60 718.77 35.18 o 13 7 1 13.54 -2.81 19.80 o 15 7 1 82.76 10.17 22.47 o 17 7 1 0.80 2.22 23.83 o 19 7 1 26.48 35.51 33.74 o -18 8 1 21.18 5.43 30.49 o -16 8 1 42.41 65.06 35.41 o -14 8 1 43.20 40.42 26.89 o -12 8 1 0.21 9.49 22.84 o -10 8 1 44.40 38.93 22.43 o -8 8 1 0.31 -15.43 23.58 o -6 8 1 37.02 25.58 16.95 o -4 8 1 50.35 44.83 17.71 o -2 8 1 305.71 406.53 40.29 o 0 8 1 23.36 4.78 19.63 o 2 8 1 54.44 95.01 25.04 o 4 8 1 30.80 43.73 18.00 o 6 8 1 224.28 259.71 25.60 o 8 8 1 24.27 -2.87 22.03 o 10 8 1 201.35 254.55 28.07 o 12 8 1 134.34 159.27 24.81 o 14 8 1 1.69 -22.33 27.45 o 16 8 1 92.82 116.02 33.94 o 18 8 1 87.33 122.28 36.35 o -17 9 1 2.32 -2.28 33.22 o -15 9 1 272.19 217.43 50.30 o -13 9 1 1009.43 964.00 50.10 o -11 9 1 1424.64 1413.20 52.05 o -9 9 1 1488.35 1487.75 50.70 o -7 9 1 819.99 786.19 37.62 o -5 9 1 89.90 85.99 23.51 o -3 9 1 1135.68 1091.17 49.44 o -1 9 1 1378.72 1417.93 52.68 o 1 9 1 1474.01 1490.35 56.59 o 3 9 1 4607.36 4791.33 90.94 o 5 9 1 2647.74 2603.71 61.91 o 7 9 1 285.81 254.43 27.33 o 9 9 1 243.72 182.18 35.36 o 11 9 1 136.39 132.39 29.72 o 13 9 1 0.99 -17.54 26.79 o 15 9 1 67.29 53.67 37.08 o -14 10 1 127.23 129.05 39.67 o -12 10 1 0.00 6.42 30.61 o -10 10 1 0.01 17.64 28.55 o -8 10 1 15.52 28.11 44.75 o -6 10 1 2.99 -21.96 21.96 o -4 10 1 9.67 -21.00 21.00 o -2 10 1 29.61 25.15 20.65 o 0 10 1 76.79 66.52 30.01 o 2 10 1 1.13 -20.53 20.53 o 4 10 1 0.01 -25.47 25.47 o 6 10 1 26.31 -12.64 26.69 o 8 10 1 33.72 -24.02 27.91 o 10 10 1 23.53 70.39 27.34 o 12 10 1 1.58 -26.84 26.84 o 14 10 1 16.11 -31.44 34.61 o -11 11 1 17.53 21.57 33.06 o -9 11 1 0.16 -28.32 28.32 o -7 11 1 0.01 14.86 31.89 o -5 11 1 240.63 275.15 41.29 o -3 11 1 152.45 163.78 30.75 o -1 11 1 455.49 490.79 43.67 o 1 11 1 304.37 322.81 40.22 o 3 11 1 58.27 8.03 44.01 o 5 11 1 7.62 -47.73 47.73 o 7 11 1 0.00 -44.09 52.41 o 9 11 1 12.45 13.39 41.33 o 11 11 1 43.93 45.79 56.20 o -6 12 1 30.59 31.87 36.57 o -4 12 1 1.43 49.80 38.58 o -2 12 1 198.05 202.95 53.08 o 0 12 1 130.08 190.46 53.23 o 4 12 1 1.11 43.12 41.33 o -26 0 2 237.42 365.01 73.75 o -24 0 2 64.66 131.73 59.03 o -22 0 2 0.51 -36.57 42.22 o -20 0 2 120.03 168.31 51.59 o -18 0 2 1722.65 1524.67 84.33 o -16 0 2 126.29 177.82 40.74 o -14 0 2 4347.52 4451.21 93.73 o -12 0 2 6800.49 6965.50 130.03 o -10 0 2 42389.50 42816.66 693.20 o -8 0 2 134981.19 138136.36 2200.48 o -6 0 2 150554.03 163749.14 3686.90 o -4 0 2 6.88 -7.14 7.14 o 2 0 2 22013.29 21234.78 343.27 o 4 0 2 110.90 117.11 13.52 o 6 0 2 11567.81 11021.59 190.19 o 8 0 2 1704.05 1575.66 45.13 o 10 0 2 2590.85 2665.05 155.05 o 12 0 2 9053.63 9231.45 249.36 o 14 0 2 2629.45 2503.09 105.03 o 16 0 2 466.04 466.00 64.38 o 18 0 2 635.76 732.92 70.93 o 20 0 2 308.99 324.28 67.65 o 22 0 2 452.05 472.83 78.80 o -25 1 2 3.91 25.11 37.67 o -23 1 2 30.14 27.07 33.90 o -21 1 2 30.41 44.97 32.32 o -19 1 2 41.71 24.81 28.58 o -17 1 2 6.66 -6.31 22.29 o -15 1 2 1077.78 1134.31 36.24 o -13 1 2 4615.12 4908.04 70.08 o -11 1 2 372.65 397.25 15.34 o -9 1 2 1319.49 1175.88 26.94 o -7 1 2 18547.96 18829.58 253.47 o -5 1 2 37593.00 38824.01 508.43 o -3 1 2 25159.88 25208.41 405.51 o -1 1 2 4895.27 4580.99 110.70 o 3 1 2 105013.73 105882.11 1374.16 o 5 1 2 32158.43 31801.73 419.82 o 7 1 2 185.12 184.69 17.56 o 9 1 2 2918.17 2830.65 55.33 o 11 1 2 4011.33 3995.15 72.02 o 13 1 2 143.07 109.01 18.71 o 15 1 2 51.66 20.95 35.09 o 17 1 2 748.22 765.68 52.13 o 19 1 2 93.46 34.25 39.40 o 21 1 2 0.08 11.46 39.14 o 23 1 2 40.18 3.03 39.92 o -26 2 2 15.29 66.56 38.42 o -24 2 2 1.19 -33.17 33.17 o -22 2 2 14.68 0.99 32.36 o -20 2 2 3.32 -18.48 29.14 o -18 2 2 161.16 140.49 24.07 o -16 2 2 286.20 292.67 35.83 o -14 2 2 3987.69 4012.48 92.46 o -12 2 2 974.62 875.03 26.54 o -10 2 2 93.40 87.96 8.20 o -8 2 2 1217.29 1194.83 24.33 o -6 2 2 1075.34 1115.86 21.47 o -4 2 2 3230.80 3270.99 100.87 o -2 2 2 12991.29 12516.56 146.77 o 0 2 2 12531.47 11912.15 204.60 o 2 2 2 14085.95 13342.81 221.68 o 4 2 2 12065.88 12317.68 170.06 o 6 2 2 1354.63 1325.05 31.42 o 8 2 2 20907.72 20156.62 277.28 o 10 2 2 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