#------------------------------------------------------------------------------ #$Date: 2013-10-24 17:51:33 +0300 (Thu, 24 Oct 2013) $ #$Revision: 89414 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/84/2238492.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_2238492_Fobs loop_ _publ_author_name 'Sirajuddin, Muhammad' 'Ali, Saqib' _publ_section_title ; 1-(4-Methoxyphenyl)pyrrolidine-2,5-dione ; _journal_coeditor_code HB7117 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1439 _journal_volume 69 _journal_year 2013 _cell_angle_alpha 90.000 _cell_angle_beta 99.939 _cell_angle_gamma 90.000 _cell_length_a 9.3684 _cell_length_b 6.6146 _cell_length_c 16.0720 _exptl_crystal_F_000 432.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file hb7117Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' MS26BU2_0m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 110.15 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2806.10 2882.86 35.17 o 4 0 0 341.28 319.29 3.61 o 6 0 0 62.06 70.87 5.58 o 8 0 0 44.27 50.99 1.57 o 10 0 0 2.06 1.78 0.67 o 1 1 0 2005.00 1940.23 12.32 o 2 1 0 2240.95 2119.83 14.98 o 3 1 0 3262.31 3260.31 21.91 o 4 1 0 470.89 499.73 3.86 o 5 1 0 2321.19 2434.59 22.63 o 6 1 0 62.21 54.82 1.02 o 7 1 0 0.00 -0.21 0.28 o 8 1 0 2.78 3.68 0.42 o 9 1 0 21.81 20.72 0.80 o 10 1 0 0.61 0.24 0.43 o 11 1 0 0.46 0.14 0.49 o 0 2 0 75.15 83.00 1.48 o 1 2 0 133.65 119.19 0.95 o 2 2 0 128.06 118.75 0.82 o 3 2 0 224.99 225.67 1.63 o 4 2 0 58.83 57.01 0.74 o 5 2 0 180.78 187.93 1.85 o 6 2 0 1.55 1.50 0.29 o 7 2 0 28.22 27.43 0.85 o 8 2 0 31.63 30.46 0.89 o 9 2 0 38.88 39.19 1.06 o 10 2 0 2.39 1.42 0.58 o 11 2 0 2.16 1.72 0.61 o 1 3 0 729.02 773.02 7.06 o 2 3 0 288.43 296.78 2.18 o 3 3 0 6.35 5.21 0.17 o 4 3 0 48.34 41.74 0.55 o 5 3 0 18.65 18.24 0.45 o 6 3 0 90.00 84.58 1.06 o 7 3 0 2.79 1.75 0.32 o 8 3 0 10.10 9.98 0.54 o 9 3 0 6.18 3.86 0.59 o 10 3 0 1.44 1.87 1.40 o 0 4 0 9.75 16.68 1.09 o 1 4 0 68.63 68.61 0.89 o 2 4 0 34.06 39.86 0.62 o 3 4 0 110.95 115.75 1.07 o 4 4 0 505.59 498.98 4.87 o 5 4 0 41.34 43.84 0.66 o 6 4 0 100.67 98.12 1.43 o 7 4 0 54.60 57.53 1.08 o 8 4 0 40.64 38.69 1.20 o 9 4 0 1.23 1.16 0.63 o 1 5 0 32.12 29.16 0.49 o 2 5 0 99.16 101.16 0.96 o 3 5 0 25.65 23.43 0.50 o 4 5 0 6.53 5.62 0.39 o 5 5 0 10.08 9.58 0.53 o 6 5 0 0.02 0.61 0.74 o 7 5 0 0.05 0.03 0.41 o 8 5 0 0.23 0.08 0.45 o 0 6 0 0.03 0.27 0.63 o 1 6 0 30.04 30.19 1.63 o 2 6 0 16.65 13.72 0.60 o 3 6 0 2.03 1.83 0.26 o 4 6 0 1.74 1.00 0.29 o 5 6 0 39.21 36.03 0.98 o 6 6 0 17.03 20.74 0.84 o 7 6 0 30.25 29.70 1.06 o 1 7 0 3.27 2.72 1.00 o 2 7 0 37.57 38.49 1.27 o 3 7 0 0.06 0.07 0.86 o 4 7 0 2.07 2.28 0.86 o 5 7 0 7.13 6.84 0.52 o 0 8 0 13.54 11.15 1.45 o 1 8 0 5.91 5.66 0.83 o 2 8 0 0.20 -0.09 0.91 o -11 0 1 44.17 50.57 1.92 o -9 0 1 31.41 34.66 1.38 o -7 0 1 74.13 71.88 2.13 o -5 0 1 664.12 676.16 10.37 o -3 0 1 8631.14 8778.16 140.45 o -1 0 1 35.29 31.33 0.41 o 1 0 1 434.67 421.63 3.63 o 3 0 1 130.02 128.06 1.42 o 5 0 1 57.74 57.94 1.41 o 7 0 1 640.85 657.86 10.42 o 9 0 1 22.34 23.87 1.21 o 11 0 1 32.31 38.60 1.95 o -11 1 1 32.85 36.98 1.17 o -10 1 1 0.18 -0.09 0.50 o -9 1 1 0.01 -0.34 0.36 o -8 1 1 4.52 4.66 0.43 o -7 1 1 18.82 21.93 0.70 o -6 1 1 136.83 124.26 1.76 o -5 1 1 62.98 57.65 0.90 o -4 1 1 46.08 47.90 0.58 o -3 1 1 933.75 923.73 6.14 o -2 1 1 1567.34 1531.40 10.29 o -1 1 1 4421.25 4168.69 28.85 o 0 1 1 1193.97 1054.19 9.06 o 1 1 1 1513.77 1393.01 8.54 o 2 1 1 12133.11 12543.85 106.47 o 3 1 1 260.43 272.61 2.04 o 4 1 1 241.03 240.58 2.13 o 5 1 1 0.05 -0.32 0.22 o 6 1 1 20.22 17.02 0.60 o 7 1 1 14.24 13.05 0.60 o 8 1 1 5.22 4.44 0.45 o 9 1 1 11.76 11.88 0.67 o 10 1 1 2.56 3.21 0.63 o 11 1 1 3.21 1.85 0.52 o -11 2 1 17.51 17.78 1.06 o -10 2 1 42.66 50.09 1.27 o -9 2 1 3.82 2.39 0.45 o -8 2 1 43.55 44.57 1.04 o -7 2 1 159.32 153.41 2.16 o -6 2 1 0.93 0.73 0.33 o -5 2 1 188.42 187.13 1.91 o -4 2 1 414.27 424.13 3.71 o -3 2 1 211.01 208.46 1.51 o -2 2 1 0.79 0.19 0.07 o -1 2 1 1266.57 1206.75 9.58 o 0 2 1 272.80 248.11 2.18 o 1 2 1 294.89 292.02 2.07 o 2 2 1 33.56 32.59 0.32 o 3 2 1 65.51 64.82 0.62 o 4 2 1 132.89 144.16 1.38 o 5 2 1 387.91 397.44 4.76 o 6 2 1 165.72 168.77 2.02 o 7 2 1 106.32 96.96 1.58 o 8 2 1 0.02 -0.52 0.35 o 9 2 1 0.26 0.40 0.39 o 10 2 1 1.20 0.16 0.50 o -10 3 1 29.39 34.47 1.60 o -9 3 1 0.00 -0.54 0.45 o -8 3 1 26.84 22.60 0.73 o -7 3 1 200.54 206.95 2.44 o -6 3 1 37.48 36.65 0.65 o -5 3 1 297.03 303.65 2.53 o -4 3 1 48.83 37.70 0.51 o -3 3 1 190.84 186.12 1.45 o -2 3 1 91.75 94.18 0.69 o -1 3 1 6.71 6.70 0.25 o 0 3 1 272.68 267.63 3.30 o 1 3 1 712.52 769.63 5.37 o 2 3 1 109.38 98.41 0.73 o 3 3 1 12.45 18.33 0.29 o 4 3 1 67.46 67.14 0.75 o 5 3 1 161.33 164.81 1.64 o 6 3 1 315.55 314.88 2.98 o 7 3 1 83.34 82.80 1.18 o 8 3 1 16.79 15.81 0.66 o 9 3 1 0.35 -0.15 0.47 o 10 3 1 10.53 7.99 0.96 o -10 4 1 7.26 8.33 0.93 o -9 4 1 14.66 16.44 1.12 o -8 4 1 15.68 16.82 1.06 o -7 4 1 48.51 49.04 1.00 o -6 4 1 171.29 169.34 2.09 o -5 4 1 46.41 43.62 0.61 o -4 4 1 285.70 260.64 2.16 o -3 4 1 6.27 7.11 0.25 o -2 4 1 8.63 8.19 0.24 o -1 4 1 469.73 487.62 4.34 o 0 4 1 1090.32 1166.15 16.65 o 1 4 1 15.73 12.07 0.36 o 2 4 1 351.64 396.77 3.09 o 3 4 1 17.47 17.97 0.45 o 4 4 1 89.95 86.84 0.90 o 5 4 1 9.92 11.80 0.37 o 6 4 1 123.27 123.76 1.88 o 7 4 1 21.51 20.47 0.77 o 8 4 1 79.35 74.54 1.73 o 9 4 1 0.80 0.95 0.61 o -9 5 1 2.65 4.48 0.76 o -8 5 1 0.47 0.02 0.42 o -7 5 1 32.16 32.34 2.58 o -6 5 1 61.97 60.08 1.20 o -5 5 1 232.46 242.12 3.09 o -4 5 1 105.23 98.15 1.62 o -3 5 1 183.68 189.77 2.08 o -2 5 1 96.47 87.60 0.96 o -1 5 1 49.37 48.74 0.67 o 0 5 1 109.93 117.59 2.50 o 1 5 1 8.81 7.80 0.30 o 2 5 1 0.10 0.20 0.14 o 3 5 1 23.13 21.66 0.44 o 4 5 1 0.28 0.32 0.28 o 5 5 1 72.89 76.41 1.32 o 6 5 1 47.35 46.57 1.05 o 7 5 1 11.83 12.52 0.74 o 8 5 1 0.16 0.56 0.47 o -7 6 1 13.01 12.07 0.75 o -6 6 1 7.89 7.55 0.68 o -5 6 1 11.31 9.70 0.57 o -4 6 1 2.35 1.66 0.34 o -3 6 1 0.05 -0.04 0.21 o -2 6 1 0.54 0.38 0.28 o -1 6 1 3.06 3.53 0.82 o 0 6 1 56.42 55.67 1.63 o 1 6 1 12.48 9.22 0.41 o 2 6 1 17.64 17.18 0.62 o 3 6 1 8.99 7.54 0.53 o 4 6 1 1.37 1.59 0.30 o 5 6 1 58.97 61.81 1.34 o 6 6 1 0.05 -0.50 0.37 o 7 6 1 5.21 5.21 0.58 o -5 7 1 2.14 0.60 0.38 o -4 7 1 58.31 64.51 1.72 o -3 7 1 1.65 0.73 0.41 o -2 7 1 4.31 3.53 1.00 o -1 7 1 27.49 24.93 1.72 o 0 7 1 0.12 0.05 0.51 o 1 7 1 96.27 89.35 2.40 o 2 7 1 16.72 19.15 0.91 o 3 7 1 27.48 28.30 1.41 o 4 7 1 0.20 -0.68 0.45 o 5 7 1 0.19 0.43 0.42 o -2 8 1 0.56 0.82 0.82 o -1 8 1 2.29 3.04 0.70 o 0 8 1 27.54 24.93 1.35 o 1 8 1 1.53 2.67 0.70 o 2 8 1 8.79 8.03 1.00 o -10 0 2 1.55 1.03 0.61 o -8 0 2 19.30 21.16 1.06 o -6 0 2 1.79 3.21 0.48 o -4 0 2 223.78 207.93 2.46 o -2 0 2 8.46 14.21 0.46 o 0 0 2 2582.02 2648.92 55.63 o 4 0 2 169.53 161.89 2.01 o 6 0 2 277.71 280.82 4.80 o 8 0 2 45.25 43.22 2.22 o 10 0 2 6.75 5.39 0.77 o -11 1 2 0.35 1.13 0.53 o -10 1 2 12.45 11.91 0.71 o -9 1 2 8.81 8.20 0.60 o -8 1 2 2.84 2.29 0.38 o -7 1 2 18.17 20.51 0.68 o -6 1 2 86.69 91.54 1.41 o -5 1 2 260.86 250.73 2.68 o -4 1 2 526.59 524.97 4.31 o -3 1 2 2378.43 2424.90 17.02 o -2 1 2 91.19 87.36 0.69 o -1 1 2 757.32 753.20 5.03 o 0 1 2 2092.33 1917.97 15.23 o 1 1 2 808.02 744.58 4.94 o 2 1 2 4690.69 4656.92 31.00 o 3 1 2 312.69 316.15 2.23 o 4 1 2 206.58 187.76 1.72 o 5 1 2 402.76 410.66 3.80 o 6 1 2 7.95 9.91 0.50 o 7 1 2 86.47 87.68 1.47 o 8 1 2 7.63 7.65 0.52 o 9 1 2 9.74 8.22 0.59 o 10 1 2 0.00 -0.41 0.39 o 11 1 2 3.66 3.56 0.57 o -11 2 2 19.98 21.60 1.15 o -10 2 2 29.04 32.33 1.10 o -9 2 2 23.27 29.82 0.94 o -8 2 2 9.69 8.19 0.54 o -7 2 2 99.86 91.89 1.51 o -6 2 2 24.71 30.66 0.69 o -5 2 2 30.02 26.69 0.53 o -4 2 2 5.67 6.15 0.24 o -3 2 2 119.11 110.13 0.88 o -2 2 2 122.13 121.67 0.83 o -1 2 2 70.13 72.79 0.63 o 0 2 2 547.69 524.87 3.66 o 1 2 2 1317.04 1278.94 9.51 o 2 2 2 470.65 477.86 3.22 o 3 2 2 315.16 311.61 2.32 o 4 2 2 902.50 941.77 7.64 o 5 2 2 222.73 220.02 2.21 o 6 2 2 141.14 133.89 1.70 o 7 2 2 4.98 4.51 0.42 o 8 2 2 0.29 -0.06 0.35 o 9 2 2 11.09 9.17 0.60 o 10 2 2 4.99 3.29 0.64 o -10 3 2 16.53 19.42 1.28 o -9 3 2 35.37 32.94 1.40 o -8 3 2 7.24 7.52 0.48 o -7 3 2 1.99 0.89 0.32 o -6 3 2 31.48 33.49 0.61 o -5 3 2 306.68 304.14 3.28 o -4 3 2 88.34 91.43 0.92 o -3 3 2 61.55 61.34 0.59 o -2 3 2 20.88 18.68 0.27 o -1 3 2 147.59 140.60 1.64 o 0 3 2 96.11 105.02 1.55 o 1 3 2 2763.24 2840.69 22.57 o 2 3 2 535.74 545.45 3.88 o 3 3 2 2.48 0.99 0.13 o 4 3 2 38.78 49.52 0.63 o 5 3 2 244.34 235.53 2.05 o 6 3 2 255.26 249.82 3.00 o 7 3 2 74.58 74.26 1.12 o 8 3 2 30.42 26.00 0.89 o 9 3 2 1.23 0.91 0.52 o 10 3 2 0.02 0.22 1.00 o -10 4 2 0.34 -0.54 0.64 o -9 4 2 0.24 -0.32 0.61 o -8 4 2 36.06 34.52 1.77 o -7 4 2 0.06 -0.53 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2.33 0.35 o -1 6 2 0.32 0.15 0.25 o 0 6 2 17.95 13.33 1.18 o 1 6 2 83.44 86.69 2.95 o 2 6 2 52.15 48.80 1.10 o 3 6 2 19.56 15.20 0.70 o 4 6 2 11.76 9.60 0.50 o 5 6 2 28.39 26.49 0.86 o 6 6 2 0.94 1.45 0.42 o 7 6 2 11.95 11.46 0.75 o -5 7 2 48.16 52.50 1.21 o -4 7 2 6.88 7.16 0.67 o -3 7 2 2.03 1.82 0.41 o -2 7 2 6.88 5.66 0.42 o -1 7 2 77.47 82.09 3.08 o 0 7 2 0.66 -0.27 0.51 o 1 7 2 13.40 12.86 0.98 o 2 7 2 9.29 8.47 0.63 o 3 7 2 2.53 1.94 0.54 o 4 7 2 13.90 15.87 0.96 o 5 7 2 2.35 3.47 0.68 o -2 8 2 1.42 1.99 1.00 o -1 8 2 1.37 0.53 0.61 o 0 8 2 7.87 9.16 0.93 o 1 8 2 0.27 -0.27 0.58 o -11 0 3 0.01 -0.58 0.73 o -9 0 3 3.61 4.12 0.67 o -7 0 3 0.01 0.09 0.45 o -5 0 3 436.21 411.01 6.57 o -3 0 3 7.92 11.25 0.36 o -1 0 3 2083.44 2071.36 25.39 o 1 0 3 1174.42 1240.05 13.25 o 3 0 3 310.73 317.88 3.18 o 5 0 3 0.44 0.90 0.77 o 7 0 3 1.26 1.04 0.45 o 9 0 3 56.26 51.03 1.95 o -11 1 3 12.36 11.55 0.77 o -10 1 3 8.95 10.22 0.69 o -9 1 3 124.70 127.77 2.96 o -8 1 3 32.14 30.98 0.87 o -7 1 3 15.11 15.01 0.59 o -6 1 3 47.33 43.16 0.90 o -5 1 3 11.17 12.87 0.45 o -4 1 3 23.32 27.29 0.50 o -3 1 3 547.15 559.89 4.00 o -2 1 3 33.75 28.97 0.31 o -1 1 3 1234.04 1159.87 8.19 o 0 1 3 431.26 401.29 2.98 o 1 1 3 6438.75 6314.49 57.49 o 2 1 3 0.64 1.18 0.15 o 3 1 3 7.20 7.88 0.24 o 4 1 3 512.98 512.84 3.99 o 5 1 3 41.45 42.77 0.77 o 6 1 3 71.58 67.64 1.18 o 7 1 3 31.54 31.04 0.83 o 8 1 3 2.36 2.34 0.39 o 9 1 3 0.22 -0.55 0.37 o 10 1 3 0.25 -0.48 0.41 o -11 2 3 21.82 23.97 1.31 o -10 2 3 167.57 177.58 2.71 o -9 2 3 24.18 26.23 0.90 o -8 2 3 17.94 17.12 0.70 o -7 2 3 21.05 20.35 0.69 o -6 2 3 137.50 146.58 1.80 o -5 2 3 426.38 473.63 4.44 o -4 2 3 36.85 43.70 0.62 o -3 2 3 125.46 111.11 0.89 o -2 2 3 61.17 72.47 0.55 o -1 2 3 739.17 762.33 5.04 o 0 2 3 501.51 511.53 5.04 o 1 2 3 812.35 840.36 6.19 o 2 2 3 11.54 8.65 0.24 o 3 2 3 471.80 527.19 4.04 o 4 2 3 13.99 10.64 0.50 o 5 2 3 5.41 3.16 0.26 o 6 2 3 106.65 110.50 1.50 o 7 2 3 0.19 -0.45 0.30 o 8 2 3 1.47 1.94 0.46 o 9 2 3 0.50 0.81 0.42 o 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