#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:27:31 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181239 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/17/2231727.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_2231727_Fobs loop_ _publ_author_name 'Wei, Ang Chee' 'Ali, Mohamed Ashraf' 'Ismail, Rusli' 'Quah, Ching Kheng' 'Fun, Hoong-Kun' _publ_section_title ; 4'-[5-(4-Fluorophenyl)pyridin-3-yl]-1'-methyldispiro[indan-2,2'-pyrrolidine-3',2''-indan]-1,3,1''-trione ; _journal_coeditor_code WN2449 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2381 _journal_page_last o2382 _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 112.638 _cell_angle_gamma 90.000 _cell_length_a 14.8997 _cell_length_b 7.7993 _cell_length_c 23.0188 _exptl_crystal_F_000 1048.00 _reflns_d_resolution_high 0.7089 _cod_data_source_file wn2449Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' as20_0m in P2(1)/c (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 194.87 _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 1471.87 1497.45 20.81 o 3 0 0 13086.16 12034.65 132.02 o 4 0 0 195.17 174.39 12.67 o 5 0 0 2618.06 2464.59 61.01 o 6 0 0 5187.63 5568.32 107.89 o 7 0 0 2819.82 3119.69 58.57 o 8 0 0 69.30 82.04 13.39 o 9 0 0 113.78 123.42 19.11 o 10 0 0 108.73 100.72 16.51 o 11 0 0 71.87 72.81 18.73 o 12 0 0 588.81 560.30 35.22 o 13 0 0 585.22 529.76 39.53 o 14 0 0 476.57 533.58 44.18 o 15 0 0 276.12 230.66 32.98 o 16 0 0 248.51 221.35 35.61 o 1 1 0 6577.43 6076.52 32.19 o 2 1 0 9156.09 8332.21 69.83 o 3 1 0 11440.98 11170.54 62.33 o 4 1 0 938.26 977.47 16.43 o 5 1 0 2.71 12.95 4.94 o 6 1 0 288.89 293.75 12.51 o 7 1 0 506.36 583.52 20.75 o 8 1 0 436.19 456.34 16.64 o 9 1 0 0.16 25.31 10.65 o 10 1 0 232.81 284.40 17.54 o 11 1 0 1072.03 1170.65 31.20 o 12 1 0 5.82 10.13 11.15 o 13 1 0 415.12 402.68 25.47 o 14 1 0 6.06 17.37 10.00 o 15 1 0 285.19 252.74 40.28 o 16 1 0 40.92 42.44 21.93 o 17 1 0 0.41 1.84 22.48 o 18 1 0 30.01 -0.55 25.80 o 0 2 0 3900.30 3560.64 48.48 o 1 2 0 32.42 34.07 3.36 o 2 2 0 932.54 954.64 12.74 o 3 2 0 154.38 148.12 7.81 o 4 2 0 1957.99 1899.91 24.44 o 5 2 0 2571.85 2693.23 30.47 o 6 2 0 172.91 190.53 11.28 o 7 2 0 3626.37 3773.38 43.32 o 8 2 0 2900.40 2898.89 39.92 o 9 2 0 20.77 29.10 7.26 o 10 2 0 180.39 162.70 14.29 o 11 2 0 2.58 16.31 7.83 o 12 2 0 768.82 766.68 26.69 o 13 2 0 114.15 183.15 37.24 o 14 2 0 257.21 251.11 31.92 o 15 2 0 26.07 12.74 22.24 o 16 2 0 29.48 18.60 22.08 o 17 2 0 0.03 6.52 17.72 o 18 2 0 0.03 2.75 24.09 o 19 2 0 9.37 -6.95 31.26 o 1 3 0 553.54 534.36 10.90 o 2 3 0 1736.37 1713.05 16.90 o 3 3 0 2032.71 1886.58 21.21 o 4 3 0 425.27 441.68 12.69 o 5 3 0 11.70 20.30 6.07 o 6 3 0 13.67 24.54 6.61 o 7 3 0 70.75 88.73 9.05 o 8 3 0 607.89 607.71 18.45 o 9 3 0 17.37 12.27 7.83 o 10 3 0 63.66 81.36 18.21 o 11 3 0 1337.32 1297.41 32.18 o 12 3 0 186.16 189.58 23.87 o 13 3 0 0.50 11.10 17.69 o 14 3 0 10.32 40.88 19.27 o 15 3 0 43.78 25.31 18.59 o 16 3 0 7.55 7.30 19.49 o 17 3 0 17.09 -18.47 18.47 o 18 3 0 286.49 312.90 48.10 o 0 4 0 6429.31 6340.18 74.05 o 1 4 0 692.21 728.37 17.16 o 2 4 0 518.28 611.13 12.99 o 3 4 0 176.15 192.72 8.93 o 4 4 0 1781.11 1872.09 26.68 o 5 4 0 358.95 335.83 13.67 o 6 4 0 380.75 415.88 15.92 o 7 4 0 35.39 54.72 13.83 o 8 4 0 692.24 613.83 26.33 o 9 4 0 1.81 14.11 6.48 o 10 4 0 1606.00 1551.12 64.86 o 11 4 0 46.49 81.42 16.65 o 12 4 0 173.43 168.21 23.55 o 13 4 0 4.79 -14.34 14.34 o 14 4 0 16.66 67.13 24.02 o 15 4 0 2.22 3.24 18.53 o 16 4 0 45.05 73.07 53.92 o 17 4 0 36.04 19.55 24.03 o 18 4 0 188.77 295.16 70.90 o 1 5 0 149.27 191.39 11.34 o 2 5 0 257.66 290.56 11.85 o 3 5 0 312.76 342.38 14.00 o 4 5 0 234.47 252.81 13.25 o 5 5 0 208.72 230.09 13.65 o 6 5 0 501.91 518.35 17.81 o 7 5 0 16.51 15.60 12.15 o 8 5 0 322.37 306.23 22.08 o 9 5 0 2492.70 2348.69 64.25 o 10 5 0 202.12 241.34 32.33 o 11 5 0 31.73 -6.73 12.11 o 12 5 0 361.11 321.87 42.40 o 13 5 0 500.67 409.04 65.79 o 14 5 0 40.15 27.95 23.32 o 15 5 0 139.29 156.49 35.35 o 16 5 0 78.60 104.88 33.47 o 17 5 0 3.22 -14.21 32.96 o 0 6 0 430.03 442.74 23.67 o 1 6 0 309.71 345.85 15.59 o 2 6 0 1997.07 1875.44 31.14 o 3 6 0 1496.51 1363.51 27.00 o 4 6 0 775.12 742.74 23.01 o 5 6 0 1447.54 1369.86 31.04 o 6 6 0 82.36 80.51 12.49 o 7 6 0 1287.64 1236.65 44.15 o 8 6 0 432.65 439.80 33.30 o 9 6 0 234.96 252.82 25.99 o 10 6 0 0.27 -12.35 12.35 o 11 6 0 194.10 149.37 32.91 o 12 6 0 294.92 246.76 38.97 o 13 6 0 196.98 200.55 38.01 o 14 6 0 497.39 535.00 58.47 o 15 6 0 17.83 -4.38 21.30 o 16 6 0 41.77 65.34 46.40 o 1 7 0 153.81 148.46 12.40 o 2 7 0 87.42 91.51 10.03 o 3 7 0 41.17 19.85 7.77 o 4 7 0 616.47 559.08 23.78 o 5 7 0 44.34 38.84 11.60 o 6 7 0 36.45 26.45 13.43 o 7 7 0 26.12 13.82 27.32 o 8 7 0 233.72 198.49 33.20 o 9 7 0 320.08 264.06 42.06 o 10 7 0 40.04 15.36 41.94 o 11 7 0 8.55 17.73 46.24 o 12 7 0 16.76 1.52 64.28 o 13 7 0 275.10 298.33 68.83 o 14 7 0 1.13 -19.64 19.64 o 0 8 0 150.18 142.71 18.13 o 1 8 0 11.42 1.71 6.72 o 2 8 0 496.74 499.71 26.49 o 3 8 0 27.81 21.05 10.73 o 4 8 0 117.73 132.66 25.33 o 5 8 0 67.19 74.40 20.74 o 6 8 0 269.72 258.23 39.41 o 7 8 0 123.21 155.67 32.42 o 8 8 0 58.11 36.79 22.95 o 9 8 0 43.28 70.30 26.22 o 10 8 0 105.69 141.92 37.42 o 11 8 0 29.72 48.43 28.56 o 12 8 0 8.97 7.62 23.59 o 13 8 0 0.13 -26.99 36.08 o 1 9 0 137.10 149.32 18.58 o 2 9 0 75.41 50.22 16.03 o 3 9 0 4.37 4.18 14.42 o 4 9 0 1.11 7.90 14.21 o 5 9 0 7.90 11.04 15.01 o 6 9 0 241.63 234.58 53.71 o 7 9 0 480.03 582.98 49.83 o 8 9 0 423.94 555.54 60.16 o 9 9 0 204.00 217.20 41.22 o 10 9 0 6.15 -6.95 31.04 o 11 9 0 86.73 106.91 57.00 o 0 10 0 196.48 285.24 61.40 o 1 10 0 0.05 9.07 36.09 o 2 10 0 115.31 133.08 50.05 o 3 10 0 270.23 316.94 66.43 o 4 10 0 11.15 3.48 18.12 o 5 10 0 148.91 168.58 29.88 o 6 10 0 18.41 24.34 20.08 o 7 10 0 142.36 144.13 29.39 o 8 10 0 3.62 40.36 27.78 o -18 1 1 201.08 304.23 61.69 o -17 1 1 63.21 45.50 22.86 o -16 1 1 58.55 57.28 22.21 o -15 1 1 12.25 -7.84 11.61 o -14 1 1 87.16 81.85 14.09 o -13 1 1 1099.53 1011.83 31.79 o -12 1 1 354.50 339.15 20.85 o -11 1 1 449.53 491.43 20.67 o -10 1 1 2196.85 2243.31 36.52 o -9 1 1 93.58 109.75 16.55 o -8 1 1 582.77 561.02 17.25 o -7 1 1 4749.68 4921.18 47.75 o -6 1 1 1.90 -2.82 4.32 o -5 1 1 10.40 20.83 5.27 o -4 1 1 1213.93 1169.63 16.83 o -3 1 1 2672.76 2661.70 22.96 o -2 1 1 847.58 819.93 9.53 o -1 1 1 11538.71 10771.68 45.51 o 0 1 1 7455.64 6722.56 30.31 o 1 1 1 6573.18 6089.57 41.09 o 2 1 1 353.17 335.23 8.19 o 3 1 1 6129.85 5883.78 40.60 o 4 1 1 6127.21 5750.57 46.47 o 5 1 1 872.69 848.43 21.22 o 6 1 1 31.20 38.15 6.32 o 7 1 1 2266.92 2310.03 32.60 o 8 1 1 78.29 122.16 14.16 o 9 1 1 1.59 23.91 11.84 o 10 1 1 577.87 634.50 26.00 o 11 1 1 421.37 370.65 34.13 o 12 1 1 27.06 46.71 23.39 o 13 1 1 112.35 72.66 17.32 o 14 1 1 620.60 637.70 31.37 o 15 1 1 185.63 165.44 29.55 o 16 1 1 0.63 39.59 38.92 o 17 1 1 0.10 -0.09 18.77 o -19 2 1 0.57 20.92 30.58 o -18 2 1 599.14 663.40 63.15 o -17 2 1 45.14 29.50 20.62 o -16 2 1 6.95 26.86 19.80 o -15 2 1 6.61 50.82 45.83 o -14 2 1 77.31 83.61 25.76 o -13 2 1 823.20 845.48 52.73 o -12 2 1 379.02 299.81 26.67 o -11 2 1 579.39 494.25 22.73 o -10 2 1 18.11 20.89 9.09 o -9 2 1 383.85 420.07 17.26 o -8 2 1 3396.18 3255.22 40.57 o -7 2 1 4537.19 4525.98 45.71 o -6 2 1 337.00 395.83 13.23 o -5 2 1 292.27 304.10 10.74 o -4 2 1 31.22 19.04 3.62 o -3 2 1 2985.71 2774.97 23.92 o -2 2 1 634.22 613.81 10.04 o -1 2 1 92.79 102.52 4.51 o 0 2 1 1105.33 1042.34 11.60 o 1 2 1 2519.64 2332.49 17.97 o 2 2 1 3617.83 3604.00 29.16 o 3 2 1 525.19 442.18 11.16 o 4 2 1 2165.62 1947.94 27.12 o 5 2 1 1934.30 2019.26 26.46 o 6 2 1 1694.18 1732.32 27.50 o 7 2 1 1818.55 1916.86 30.76 o 8 2 1 568.46 626.33 19.11 o 9 2 1 1149.02 1259.64 28.27 o 10 2 1 199.28 230.65 17.51 o 11 2 1 2111.07 1928.76 41.08 o 12 2 1 1.86 9.96 13.45 o 13 2 1 704.69 721.38 34.58 o 14 2 1 2.85 23.60 20.36 o 15 2 1 152.07 118.87 23.82 o 16 2 1 39.07 17.76 20.38 o 17 2 1 564.22 622.59 60.13 o 18 2 1 234.06 286.35 73.64 o -18 3 1 68.81 73.92 30.05 o -17 3 1 41.82 52.97 27.12 o -16 3 1 37.15 29.43 27.37 o -15 3 1 35.93 31.93 20.83 o -14 3 1 79.37 67.01 18.05 o -13 3 1 311.37 250.87 33.19 o -12 3 1 48.34 73.19 25.54 o -11 3 1 1582.97 1527.95 34.66 o -10 3 1 4.90 15.55 8.21 o -9 3 1 6.20 18.76 7.48 o -8 3 1 7.81 5.51 5.23 o -7 3 1 0.92 -0.05 4.87 o -6 3 1 2098.65 2107.67 29.78 o -5 3 1 20.39 14.77 4.71 o -4 3 1 804.11 835.56 15.27 o -3 3 1 6.39 11.21 3.78 o -2 3 1 71.34 88.25 5.04 o -1 3 1 5043.73 4977.85 37.94 o 0 3 1 451.38 447.17 10.60 o 1 3 1 60.36 58.74 4.71 o 2 3 1 3634.12 3700.68 29.03 o 3 3 1 1589.66 1638.29 21.94 o 4 3 1 1979.47 2094.13 27.91 o 5 3 1 74.67 75.99 7.52 o 6 3 1 1645.40 1766.60 29.48 o 7 3 1 337.71 338.08 14.94 o 8 3 1 39.20 35.51 7.56 o 9 3 1 677.90 660.99 35.89 o 10 3 1 1911.78 1892.28 38.89 o 11 3 1 415.79 373.48 27.41 o 12 3 1 561.55 525.29 72.63 o 13 3 1 4.54 7.05 11.16 o 14 3 1 295.84 342.32 78.80 o 15 3 1 24.62 20.37 20.19 o 16 3 1 1.41 -2.58 20.88 o 17 3 1 59.40 36.80 23.23 o 18 3 1 1.18 21.43 24.09 o -18 4 1 0.05 -1.14 26.77 o -17 4 1 12.37 8.40 29.79 o -16 4 1 6.09 -8.67 19.05 o -15 4 1 105.00 89.42 28.55 o -14 4 1 0.57 -8.00 14.57 o -13 4 1 280.99 295.24 31.85 o -12 4 1 36.81 75.19 36.10 o -11 4 1 176.21 169.00 27.13 o -10 4 1 126.95 136.97 26.79 o -9 4 1 0.40 16.75 7.85 o -8 4 1 383.60 388.88 18.28 o -7 4 1 122.91 133.95 10.56 o -6 4 1 136.55 122.21 9.36 o -5 4 1 265.00 283.94 12.85 o -4 4 1 1.65 1.29 3.94 o -3 4 1 308.25 315.40 11.63 o -2 4 1 1195.31 1189.68 18.92 o -1 4 1 1859.99 1909.50 23.05 o 0 4 1 622.79 613.64 14.65 o 1 4 1 0.74 3.19 3.59 o 2 4 1 182.55 180.51 8.19 o 3 4 1 3.80 5.01 4.48 o 4 4 1 480.56 550.47 15.19 o 5 4 1 28.70 21.71 6.00 o 6 4 1 589.04 597.20 17.68 o 7 4 1 122.28 152.96 12.08 o 8 4 1 137.76 201.58 34.38 o 9 4 1 0.74 9.12 17.08 o 10 4 1 1777.87 1715.84 46.80 o 11 4 1 358.54 391.53 34.50 o 12 4 1 7.48 25.86 22.26 o 13 4 1 0.16 1.67 17.83 o 14 4 1 20.10 27.45 22.25 o 15 4 1 342.33 278.53 54.45 o 16 4 1 135.17 135.62 61.36 o 17 4 1 45.59 29.07 25.92 o -17 5 1 87.22 54.69 29.78 o -16 5 1 237.41 222.20 48.06 o -15 5 1 508.15 640.65 62.36 o -14 5 1 286.90 296.94 43.02 o -13 5 1 22.42 25.48 29.92 o -12 5 1 49.06 16.66 15.80 o -11 5 1 19.65 -11.60 11.60 o -10 5 1 3.73 26.55 25.16 o -9 5 1 887.79 906.21 40.09 o -8 5 1 376.27 377.88 24.83 o -7 5 1 564.61 621.35 37.68 o -6 5 1 378.16 387.99 15.89 o -5 5 1 1127.46 1086.35 23.20 o -4 5 1 425.23 359.89 14.57 o -3 5 1 247.31 241.21 11.99 o -2 5 1 10.87 8.21 4.45 o -1 5 1 13.60 2.80 4.74 o 0 5 1 21.85 30.43 8.31 o 1 5 1 504.99 469.41 12.00 o 2 5 1 270.72 276.36 12.02 o 3 5 1 783.37 740.86 18.16 o 4 5 1 1053.90 1055.18 23.13 o 5 5 1 33.47 22.81 6.91 o 6 5 1 1519.81 1492.43 32.04 o 7 5 1 1870.56 1757.55 44.40 o 8 5 1 828.24 805.48 29.70 o 9 5 1 295.49 270.50 28.50 o 10 5 1 254.91 305.64 33.64 o 11 5 1 2.75 11.38 19.08 o 12 5 1 16.50 13.50 19.87 o 13 5 1 45.62 32.89 19.14 o 14 5 1 292.10 314.05 44.84 o 15 5 1 54.08 63.05 28.85 o 16 5 1 42.94 41.14 28.22 o 17 5 1 134.35 195.10 65.16 o -16 6 1 27.33 28.36 42.26 o -15 6 1 3.06 18.11 24.31 o -14 6 1 38.33 24.05 23.99 o -13 6 1 23.88 19.47 21.63 o -12 6 1 109.71 76.99 27.17 o -11 6 1 7.25 13.46 17.82 o -10 6 1 45.37 15.56 17.49 o -9 6 1 162.37 167.15 22.53 o -8 6 1 85.21 91.94 17.72 o -7 6 1 42.46 22.86 11.65 o -6 6 1 62.79 64.67 10.33 o -5 6 1 3.85 8.55 7.12 o -4 6 1 7.27 -1.38 6.00 o -3 6 1 1294.94 1278.52 25.72 o -2 6 1 234.72 280.25 18.93 o -1 6 1 177.85 199.70 12.36 o 0 6 1 343.56 343.21 15.63 o 1 6 1 144.65 119.92 10.71 o 2 6 1 3594.20 3635.89 37.19 o 3 6 1 34.91 24.98 8.43 o 4 6 1 47.41 62.54 9.53 o 5 6 1 9.71 9.13 7.90 o 6 6 1 4.29 7.36 7.85 o 7 6 1 1013.05 934.97 34.35 o 8 6 1 171.69 115.11 19.10 o 9 6 1 27.11 31.65 12.90 o 10 6 1 7.23 10.66 16.78 o 11 6 1 445.57 423.98 54.69 o 12 6 1 34.45 26.54 19.90 o 13 6 1 47.42 60.78 26.04 o 14 6 1 0.48 -3.89 21.18 o 15 6 1 45.21 86.18 79.22 o 16 6 1 20.51 23.60 42.59 o -15 7 1 52.00 22.24 48.44 o -14 7 1 0.17 7.62 46.82 o -13 7 1 32.09 39.17 36.07 o -12 7 1 42.28 7.90 65.47 o -11 7 1 50.67 34.57 22.69 o -10 7 1 17.28 6.75 17.72 o -9 7 1 37.95 53.56 26.25 o -8 7 1 117.47 61.63 22.71 o -7 7 1 33.13 23.02 13.71 o -6 7 1 339.27 362.85 31.94 o -5 7 1 490.17 585.15 39.26 o -4 7 1 88.70 87.26 11.49 o -3 7 1 179.86 221.08 16.49 o -2 7 1 1204.69 1130.59 25.14 o -1 7 1 350.83 311.10 16.38 o 0 7 1 1722.16 1761.74 33.04 o 1 7 1 1291.38 1328.12 36.91 o 2 7 1 46.95 56.58 9.67 o 3 7 1 436.71 422.60 19.39 o 4 7 1 29.46 37.06 10.65 o 5 7 1 692.97 674.97 31.30 o 6 7 1 65.68 80.06 17.48 o 7 7 1 10.25 19.76 12.28 o 8 7 1 11.40 16.19 18.40 o 9 7 1 73.10 78.66 25.04 o 10 7 1 25.33 5.78 18.02 o 11 7 1 38.41 34.56 22.50 o 12 7 1 258.23 243.95 41.67 o 13 7 1 125.98 124.13 34.08 o 14 7 1 93.83 109.93 55.44 o -13 8 1 8.63 -21.65 36.66 o -12 8 1 45.86 45.24 28.68 o -11 8 1 83.60 49.35 51.14 o -10 8 1 42.84 56.99 25.94 o -9 8 1 2.82 12.91 19.65 o -8 8 1 41.93 72.76 26.73 o -7 8 1 48.97 36.50 21.61 o -6 8 1 160.05 180.66 52.24 o -5 8 1 0.00 -13.31 13.31 o -4 8 1 520.58 496.52 45.12 o -3 8 1 331.95 344.45 22.49 o -2 8 1 30.96 18.11 8.99 o -1 8 1 1088.09 1039.16 26.17 o 0 8 1 759.24 762.57 22.68 o 1 8 1 258.59 242.53 20.91 o 2 8 1 16.45 15.70 14.02 o 3 8 1 238.32 230.95 20.86 o 4 8 1 108.05 129.24 16.54 o 5 8 1 27.84 12.91 13.81 o 6 8 1 13.27 12.75 19.25 o 7 8 1 0.00 13.86 16.70 o 8 8 1 173.94 185.89 36.62 o 9 8 1 87.92 74.57 27.09 o 10 8 1 63.42 41.81 24.70 o 11 8 1 125.15 120.81 34.75 o 12 8 1 88.60 23.56 27.51 o 13 8 1 251.67 268.86 70.36 o -11 9 1 24.16 19.15 25.74 o -10 9 1 41.83 38.59 28.15 o 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