#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:21:12 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181161 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/40/2224005.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_2224005_Fobs loop_ _publ_author_name 'Fu, Weijun' 'Zhu, Mei' 'Hong, Dongfeng' _publ_section_title ; 1-(4-Iodo-3-phenylisoquinolin-1-yl)pyrrolidine-2,5-dione ; _journal_coeditor_code SI2208 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2802 _journal_volume 65 _journal_year 2009 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.494 _cell_angle_gamma 90.000 _cell_length_a 8.8741 _cell_length_b 8.3647 _cell_length_c 11.2916 _exptl_crystal_F_000 420.00 _reflns_d_resolution_high 0.8255 _cod_data_source_file si2208Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' D in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 183.04 _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' 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 -9 0 9.52 5.72 3.88 o 3 -9 0 0.80 1.63 3.28 o 4 -9 0 5.36 0.30 3.90 o 2 -8 0 128.61 127.98 11.11 o 3 -8 0 151.98 160.04 12.33 o 4 -8 0 81.26 81.73 9.89 o 5 -8 0 8.64 1.95 4.25 o 6 -8 0 5.28 5.15 4.39 o 1 -7 0 26.74 30.70 5.80 o 2 -7 0 275.13 270.98 15.53 o 3 -7 0 123.81 125.30 10.13 o 4 -7 0 23.47 14.33 5.39 o 5 -7 0 85.79 62.57 9.02 o 6 -7 0 56.39 58.67 8.83 o 7 -7 0 31.50 38.07 8.05 o 1 -6 0 777.40 638.70 26.34 o 2 -6 0 330.77 290.49 15.50 o 3 -6 0 313.32 305.86 16.34 o 4 -6 0 335.22 318.98 12.20 o 5 -6 0 51.74 72.51 9.19 o 6 -6 0 18.85 19.25 3.94 o 7 -6 0 0.26 2.90 2.71 o 8 -6 0 8.03 2.18 2.79 o 1 -5 0 228.13 232.37 12.22 o 3 -5 0 981.77 945.59 24.79 o 4 -5 0 547.35 519.71 16.16 o 5 -5 0 532.35 453.02 15.10 o 6 -5 0 212.08 210.60 9.57 o 7 -5 0 125.96 120.05 7.59 o 8 -5 0 159.58 169.26 9.14 o 9 -5 0 34.61 45.69 8.73 o 0 -4 0 6008.02 7378.31 227.71 o 1 -4 0 4415.53 4257.91 132.43 o 2 -4 0 992.44 929.36 24.76 o 3 -4 0 994.66 940.25 24.08 o 4 -4 0 917.41 854.67 23.57 o 5 -4 0 300.51 314.96 11.37 o 6 -4 0 24.87 26.27 3.62 o 7 -4 0 38.30 36.76 4.39 o 8 -4 0 18.30 11.47 7.53 o 9 -4 0 58.57 48.23 8.35 o 1 -3 0 620.72 576.25 14.74 o 2 -3 0 198.09 172.59 16.60 o 3 -3 0 1417.21 1447.58 34.13 o 4 -3 0 961.86 952.79 20.13 o 5 -3 0 1484.10 1407.60 28.65 o 6 -3 0 975.74 1020.27 22.28 o 7 -3 0 687.48 670.43 16.43 o 8 -3 0 306.09 327.85 12.84 o 9 -3 0 175.70 192.14 10.00 o 10 -3 0 60.83 88.66 7.80 o 0 -2 0 33502.67 27086.85 807.52 o 1 -2 0 7392.91 7114.93 154.47 o 2 -2 0 3859.43 3719.56 88.91 o 3 -2 0 2968.48 2927.06 53.89 o 4 -2 0 1193.82 1128.53 22.88 o 5 -2 0 511.09 488.07 11.73 o 6 -2 0 82.78 78.31 4.22 o 7 -2 0 16.82 23.30 2.86 o 8 -2 0 105.55 113.77 6.99 o 9 -2 0 72.33 76.02 6.62 o 10 -2 0 61.57 69.70 10.19 o 1 -1 0 200.08 191.85 4.35 o 2 -1 0 375.56 414.33 8.75 o 3 -1 0 5565.63 5555.96 101.48 o 4 -1 0 4309.17 4527.57 83.74 o 5 -1 0 2740.17 2867.85 54.10 o 6 -1 0 1477.89 1473.09 29.53 o 7 -1 0 687.87 704.68 16.57 o 8 -1 0 444.99 448.43 15.47 o 9 -1 0 345.32 394.71 18.21 o 10 -1 0 39.92 38.45 8.51 o 1 0 0 13846.08 10833.27 352.98 o 2 0 0 1960.72 1870.67 34.63 o 3 0 0 435.63 401.26 8.72 o 4 0 0 540.86 513.64 11.24 o 5 0 0 649.68 585.15 13.01 o 6 0 0 105.29 88.52 4.14 o 7 0 0 0.06 4.71 2.47 o 8 0 0 189.82 204.80 9.37 o 9 0 0 27.21 29.30 4.62 o 10 0 0 99.62 97.96 12.00 o 1 1 0 230.72 199.88 7.91 o 2 1 0 476.63 422.05 16.18 o 3 1 0 5673.58 5594.00 127.03 o 4 1 0 4330.34 4581.32 104.68 o 5 1 0 2718.95 2851.03 53.81 o 6 1 0 1369.89 1430.94 36.34 o 7 1 0 709.99 730.13 20.79 o 8 1 0 433.05 448.14 15.25 o 9 1 0 356.83 390.81 22.74 o 10 1 0 44.13 36.91 8.51 o 0 2 0 32726.33 27055.01 849.20 o 1 2 0 7242.92 7092.23 131.93 o 2 2 0 3999.78 3645.36 84.66 o 3 2 0 2937.10 2834.95 67.05 o 4 2 0 1227.47 1140.42 28.10 o 5 2 0 533.89 491.25 14.07 o 6 2 0 70.03 69.89 7.89 o 7 2 0 15.42 16.71 3.38 o 8 2 0 106.39 116.71 7.07 o 9 2 0 71.23 90.43 10.89 o 10 2 0 57.73 71.08 10.76 o 1 3 0 583.83 561.33 13.75 o 2 3 0 247.83 169.69 8.10 o 3 3 0 1394.54 1417.62 28.44 o 4 3 0 926.72 978.10 27.11 o 5 3 0 1499.87 1395.99 52.30 o 6 3 0 939.82 1025.67 41.27 o 7 3 0 723.94 696.75 31.08 o 8 3 0 294.18 317.86 19.62 o 9 3 0 178.42 201.45 15.72 o 10 3 0 63.71 89.80 11.92 o 0 4 0 5543.80 7587.37 171.19 o 1 4 0 4189.45 4306.29 69.98 o 2 4 0 1035.42 1025.93 33.96 o 3 4 0 1005.56 924.82 19.54 o 4 4 0 956.26 921.31 19.91 o 5 4 0 311.92 330.07 11.72 o 6 4 0 26.37 24.90 3.93 o 7 4 0 35.48 46.88 7.61 o 8 4 0 18.07 16.10 5.83 o 9 4 0 58.73 74.52 9.00 o 1 5 0 205.63 229.30 5.60 o 2 5 0 123.61 229.10 21.40 o 3 5 0 965.41 906.48 31.49 o 4 5 0 531.19 514.35 13.46 o 5 5 0 519.39 484.49 22.41 o 6 5 0 211.98 226.76 14.50 o 7 5 0 134.06 122.56 11.27 o 8 5 0 170.94 158.33 13.68 o 9 5 0 35.54 32.65 8.10 o 0 6 0 786.68 994.23 37.77 o 1 6 0 711.92 649.41 18.99 o 2 6 0 323.92 322.11 11.36 o 3 6 0 324.89 321.44 9.34 o 4 6 0 346.56 327.83 16.91 o 5 6 0 55.58 68.04 7.94 o 6 6 0 21.00 20.11 6.02 o 7 6 0 0.11 -0.38 3.79 o 8 6 0 8.33 -5.39 4.34 o 1 7 0 30.41 37.25 8.16 o 2 7 0 285.67 267.78 10.74 o 3 7 0 128.92 121.09 8.68 o 4 7 0 15.96 7.05 4.23 o 5 7 0 74.42 82.92 10.11 o 6 7 0 60.49 58.18 9.38 o 7 7 0 36.10 33.49 8.18 o 0 8 0 91.18 56.96 7.61 o 1 8 0 0.43 16.60 3.51 o 2 8 0 129.20 146.54 7.96 o 3 8 0 152.58 157.47 12.82 o 4 8 0 76.74 68.23 9.59 o 5 8 0 6.54 -4.36 3.25 o 6 8 0 4.91 3.20 4.55 o 1 9 0 26.07 32.13 4.71 o 2 9 0 9.02 18.66 3.74 o 3 9 0 0.23 6.23 4.12 o 4 9 0 3.30 3.47 4.06 o 0 10 0 18.38 -0.11 3.31 o 1 10 0 6.81 5.35 3.27 o -4 -9 1 10.03 37.23 7.67 o -3 -9 1 23.88 22.38 6.26 o -2 -9 1 45.34 38.75 7.32 o 3 -9 1 3.18 3.58 3.47 o 4 -9 1 9.74 2.52 5.04 o -6 -8 1 15.20 7.32 4.90 o -5 -8 1 13.84 7.51 4.25 o -4 -8 1 37.47 20.95 5.69 o -3 -8 1 14.91 15.09 5.04 o -1 -8 1 52.51 50.43 7.40 o 2 -8 1 9.50 37.12 6.88 o 3 -8 1 54.35 62.22 8.86 o 4 -8 1 83.41 102.89 11.16 o 5 -8 1 56.14 51.54 8.81 o 6 -8 1 73.41 92.11 11.52 o -7 -7 1 12.66 29.73 7.61 o -6 -7 1 110.59 124.38 12.14 o -5 -7 1 137.89 134.70 11.44 o -4 -7 1 62.21 54.41 7.67 o -3 -7 1 107.41 105.82 9.78 o -1 -7 1 221.12 265.94 14.66 o 1 -7 1 366.07 365.04 18.32 o 2 -7 1 79.63 160.15 11.52 o 3 -7 1 8.76 20.35 5.47 o 4 -7 1 34.24 25.61 4.32 o 5 -7 1 55.28 50.82 5.77 o 6 -7 1 67.09 57.45 6.26 o 7 -7 1 38.50 36.70 5.42 o -8 -6 1 112.63 110.72 11.81 o -7 -6 1 69.08 57.64 8.54 o -6 -6 1 14.79 7.59 4.15 o -5 -6 1 52.84 49.51 7.34 o -4 -6 1 98.99 111.13 9.08 o -3 -6 1 28.08 36.56 5.83 o -2 -6 1 117.73 174.11 11.08 o -1 -6 1 61.18 54.52 6.61 o 0 -6 1 337.71 384.79 17.59 o 1 -6 1 593.82 532.64 23.41 o 2 -6 1 306.98 378.01 12.97 o 3 -6 1 665.14 606.97 18.72 o 4 -6 1 307.49 314.97 12.22 o 5 -6 1 195.24 174.23 8.79 o 6 -6 1 392.94 409.06 17.95 o 7 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21.10 o 5 -4 1 638.03 575.62 17.29 o 6 -4 1 591.78 560.75 28.37 o 7 -4 1 347.44 366.72 18.62 o 8 -4 1 40.51 46.84 6.37 o 9 -4 1 23.65 40.08 7.56 o -10 -3 1 4.08 5.33 3.59 o -8 -3 1 23.90 19.37 4.20 o -7 -3 1 195.02 220.38 7.66 o -6 -3 1 444.94 411.32 10.99 o -5 -3 1 2115.84 2028.04 45.00 o -4 -3 1 3798.98 3740.07 70.41 o -3 -3 1 4838.05 4722.52 86.84 o -2 -3 1 2604.94 2397.43 76.36 o -1 -3 1 2220.08 2006.43 65.98 o 0 -3 1 2925.15 3639.00 66.73 o 1 -3 1 849.32 789.69 19.91 o 2 -3 1 661.08 577.33 22.25 o 3 -3 1 14.52 11.65 2.16 o 4 -3 1 64.39 64.83 10.73 o 5 -3 1 161.23 156.33 6.88 o 6 -3 1 141.93 154.81 6.11 o 7 -3 1 147.09 162.47 6.53 o 8 -3 1 167.45 179.39 8.97 o 9 -3 1 207.40 207.99 10.49 o -10 -2 1 168.87 185.50 10.38 o -9 -2 1 250.50 282.38 12.11 o -8 -2 1 501.27 572.92 18.41 o -7 -2 1 504.27 490.94 12.67 o -6 -2 1 402.24 420.30 10.89 o -5 -2 1 607.18 566.64 13.07 o -4 -2 1 41.57 45.20 2.62 o -3 -2 1 119.89 146.48 4.45 o -2 -2 1 1048.98 1218.04 68.03 o -1 -2 1 6355.08 6409.27 139.41 o 0 -2 1 9532.80 10900.14 190.54 o 1 -2 1 4829.23 4711.19 102.76 o 2 -2 1 4760.28 5103.18 434.46 o 3 -2 1 3757.29 3609.53 78.94 o 4 -2 1 1740.15 1612.19 32.73 o 5 -2 1 1977.62 1968.69 38.29 o 6 -2 1 889.59 879.81 19.36 o 7 -2 1 852.39 865.20 19.85 o 8 -2 1 100.33 106.25 7.08 o 10 -2 1 28.27 32.82 7.99 o -10 -1 1 16.69 21.76 4.92 o -8 -1 1 14.77 17.76 3.83 o -7 -1 1 510.59 515.25 16.27 o -6 -1 1 853.54 852.29 18.44 o -5 -1 1 2861.38 2939.44 55.41 o -4 -1 1 4765.51 4574.00 84.20 o -3 -1 1 5321.85 5199.32 94.85 o -2 -1 1 15103.00 13463.14 242.43 o -1 -1 1 1358.46 1346.72 42.92 o 0 -1 1 836.69 1061.35 35.09 o 1 -1 1 282.05 289.90 7.54 o 2 -1 1 1844.56 1909.79 54.38 o 3 -1 1 872.96 842.07 16.94 o 4 -1 1 269.49 270.33 7.07 o 5 -1 1 685.00 734.71 16.06 o 6 -1 1 446.01 491.04 12.19 o 7 -1 1 65.75 85.11 7.23 o 8 -1 1 389.16 380.80 17.03 o 9 -1 1 277.46 306.07 19.56 o 10 -1 1 181.59 188.63 15.74 o -10 0 1 247.30 253.74 12.08 o -9 0 1 297.89 369.23 14.25 o -8 0 1 778.49 885.30 25.53 o -7 0 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371.98 21.41 o 9 1 1 278.18 292.55 19.21 o 10 1 1 179.43 172.94 15.36 o -10 2 1 168.30 209.55 16.64 o -9 2 1 262.10 273.20 23.13 o -8 2 1 480.20 542.57 18.08 o -7 2 1 510.01 494.27 16.07 o -6 2 1 394.46 424.17 20.87 o -5 2 1 599.13 566.35 24.71 o -4 2 1 55.01 52.99 4.89 o -3 2 1 118.03 141.20 4.78 o -2 2 1 1129.80 1088.66 27.57 o -1 2 1 6052.20 6398.96 145.60 o 0 2 1 9461.80 10827.65 245.53 o 1 2 1 4957.32 4674.76 87.72 o 2 2 1 4734.06 5043.72 178.07 o 3 2 1 3780.97 3465.79 81.91 o 4 2 1 1699.93 1800.93 184.09 o 5 2 1 2036.15 1926.38 47.52 o 6 2 1 881.03 852.37 23.30 o 7 2 1 883.15 871.58 24.14 o 8 2 1 87.00 97.23 10.84 o 10 2 1 25.86 34.47 8.73 o -10 3 1 4.33 8.45 5.69 o -9 3 1 15.55 32.84 7.37 o -8 3 1 25.10 23.95 4.09 o -7 3 1 222.64 226.03 14.85 o -6 3 1 447.24 428.39 21.00 o -5 3 1 2088.63 2072.87 73.00 o -4 3 1 3687.60 3830.38 150.39 o -3 3 1 4714.11 4708.61 108.33 o -2 3 1 2575.90 2440.98 40.16 o -1 3 1 2485.78 2136.99 40.24 o 0 3 1 3357.96 3842.50 85.84 o 1 3 1 861.71 818.01 16.53 o 2 3 1 625.10 583.23 21.98 o 3 3 1 17.90 17.25 3.60 o 4 3 1 71.20 80.75 8.55 o 5 3 1 149.14 140.27 9.88 o 6 3 1 155.01 160.15 11.57 o 7 3 1 197.62 173.08 12.63 o 8 3 1 159.91 172.78 13.74 o 9 3 1 212.11 212.07 16.26 o -9 4 1 147.13 138.44 14.01 o -8 4 1 222.82 245.67 16.77 o -7 4 1 399.93 367.53 20.57 o -6 4 1 197.41 193.05 13.22 o -5 4 1 181.96 140.99 10.68 o -4 4 1 165.80 157.03 10.76 o -3 4 1 4.54 0.92 1.06 o -2 4 1 903.18 983.20 58.94 o -1 4 1 761.23 782.14 16.69 o 0 4 1 1506.98 1867.67 36.14 o 1 4 1 3590.40 3551.49 66.94 o 2 4 1 1279.17 1235.64 49.81 o 3 4 1 1849.07 1715.05 34.81 o 4 4 1 783.31 827.90 36.31 o 5 4 1 619.08 583.86 17.85 o 6 4 1 586.72 596.11 18.73 o 7 4 1 342.30 340.83 13.77 o 8 4 1 41.92 38.37 5.48 o 9 4 1 27.06 49.76 10.22 o -9 5 1 1.44 14.80 6.58 o -8 5 1 34.44 31.14 7.53 o -7 5 1 75.33 73.57 9.35 o -6 5 1 362.52 348.78 19.05 o -5 5 1 422.59 365.50 19.29 o -4 5 1 307.77 324.85 11.94 o -3 5 1 973.77 967.82 20.87 o -2 5 1 894.02 827.94 18.18 o -1 5 1 1926.77 1805.20 35.81 o 0 5 1 2099.03 2433.66 50.34 o 1 5 1 151.63 169.32 5.21 o 2 5 1 239.85 313.13 14.81 o 3 5 1 105.00 129.31 4.99 o 4 5 1 24.01 19.46 4.96 o 5 5 1 80.86 47.46 4.79 o 6 5 1 193.34 170.85 9.61 o 7 5 1 125.19 116.49 10.76 o 8 5 1 89.78 82.81 10.35 o 9 5 1 66.32 71.08 10.70 o -8 6 1 115.39 127.04 10.92 o -7 6 1 60.44 63.73 6.34 o -6 6 1 14.67 8.27 8.63 o -5 6 1 62.26 52.61 5.19 o -4 6 1 109.74 101.09 6.81 o -3 6 1 29.65 31.42 3.15 o -2 6 1 124.55 162.64 9.09 o -1 6 1 55.26 54.92 6.44 o 0 6 1 296.62 372.14 20.95 o 1 6 1 580.09 568.57 17.12 o 2 6 1 321.72 362.68 17.91 o 3 6 1 662.40 622.66 25.91 o 4 6 1 301.76 326.85 11.79 o 5 6 1 184.88 165.27 11.92 o 6 6 1 399.18 425.93 21.71 o 7 6 1 53.84 48.26 7.89 o 8 6 1 24.65 24.01 6.80 o -7 7 1 15.11 19.59 6.42 o -6 7 1 112.27 135.73 12.11 o -5 7 1 133.14 127.63 12.06 o -4 7 1 47.91 43.68 7.42 o -3 7 1 91.01 71.40 8.59 o -2 7 1 29.92 99.34 9.05 o -1 7 1 246.38 237.07 10.01 o 0 7 1 1135.46 1273.02 33.77 o 1 7 1 375.31 350.91 12.86 o 2 7 1 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