#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/12/2211235.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_2211235_Fobs loop_ _publ_author_name 'Li, Jian' 'Liang, Zu-Pei' _publ_section_title ; (S)-2-(1,3-Dioxoisoindolin-2-yl)propanoic acid ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4915 _journal_page_last o4916 _journal_volume 62 _journal_year 2006 _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 103.900 _cell_angle_gamma 90.000 _cell_length_a 5.4819 _cell_length_b 10.6402 _cell_length_c 9.0345 _exptl_crystal_F_000 228.00 _reflns_d_resolution_high 0.8004 _[local]_cod_data_source_file wn2077Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 60730A in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 64.59 _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 1 0 0 637.56 569.83 8.80 o 2 0 0 44.68 51.75 1.30 o 3 0 0 661.32 703.02 8.14 o 4 0 0 75.75 75.90 1.58 o 5 0 0 14.15 12.97 2.41 o 6 0 0 0.29 -0.64 0.80 o 1 1 0 502.21 461.90 4.22 o 2 1 0 61.46 57.88 0.82 o 3 1 0 33.93 33.97 1.25 o 4 1 0 17.76 19.44 0.64 o 5 1 0 14.32 12.85 0.55 o 6 1 0 30.56 31.86 1.06 o 0 2 0 681.25 614.76 9.48 o 1 2 0 674.29 657.87 7.34 o 2 2 0 266.69 269.91 2.70 o 3 2 0 42.02 42.22 0.78 o 4 2 0 45.21 45.41 0.93 o 5 2 0 68.94 72.44 1.77 o 6 2 0 15.14 15.27 0.87 o 1 3 0 763.89 734.88 6.72 o 2 3 0 4.30 4.19 0.21 o 3 3 0 48.09 50.60 0.85 o 4 3 0 21.76 21.54 0.87 o 5 3 0 61.08 59.10 4.07 o 6 3 0 13.03 11.25 0.78 o 0 4 0 154.75 163.22 1.72 o 1 4 0 857.71 833.88 11.91 o 2 4 0 147.84 171.88 4.01 o 3 4 0 18.61 18.07 0.76 o 4 4 0 56.05 56.67 1.48 o 5 4 0 1.68 1.16 0.68 o 6 4 0 0.79 0.11 0.64 o 1 5 0 60.96 70.31 0.68 o 2 5 0 20.88 25.72 1.32 o 3 5 0 0.93 0.84 0.38 o 4 5 0 5.32 5.46 0.65 o 5 5 0 2.05 1.03 0.59 o 6 5 0 3.08 2.87 0.79 o 0 6 0 134.84 139.28 1.93 o 1 6 0 38.77 42.01 0.52 o 2 6 0 30.30 25.47 2.04 o 3 6 0 69.37 76.19 1.71 o 4 6 0 40.11 42.61 1.38 o 5 6 0 3.17 1.53 0.62 o 1 7 0 8.81 8.88 0.36 o 2 7 0 50.44 49.50 0.90 o 3 7 0 19.69 15.59 2.14 o 4 7 0 30.61 28.06 1.18 o 5 7 0 13.43 11.19 0.95 o 0 8 0 94.41 97.24 2.00 o 1 8 0 48.66 52.04 0.79 o 2 8 0 2.03 2.14 0.34 o 3 8 0 27.54 27.52 2.23 o 4 8 0 7.02 7.62 0.79 o 5 8 0 1.20 2.18 0.75 o 1 9 0 53.38 51.36 0.83 o 2 9 0 25.34 25.02 0.71 o 3 9 0 24.40 25.69 1.68 o 4 9 0 0.65 0.80 0.66 o 0 10 0 6.30 7.20 0.89 o 1 10 0 33.83 35.58 1.19 o 2 10 0 62.20 63.95 1.81 o 3 10 0 7.90 9.26 0.75 o 4 10 0 5.63 6.78 1.39 o 1 11 0 7.65 8.61 0.65 o 2 11 0 8.95 8.10 0.67 o 3 11 0 1.06 1.58 0.57 o 0 12 0 17.04 17.55 1.34 o 1 12 0 2.06 1.49 0.90 o 2 12 0 5.14 5.42 0.71 o 1 13 0 6.28 6.17 0.83 o -6 0 1 13.62 15.15 1.53 o -5 0 1 24.37 25.02 0.99 o -4 0 1 9.45 8.70 0.85 o -3 0 1 163.94 156.12 3.17 o -2 0 1 633.66 616.29 9.74 o -1 0 1 1124.92 1054.99 16.04 o 0 0 1 1272.03 1013.41 15.49 o 1 0 1 206.08 217.08 3.25 o 2 0 1 94.16 97.74 1.50 o 3 0 1 128.55 137.75 2.14 o 4 0 1 246.47 250.91 3.61 o 5 0 1 63.33 67.51 1.67 o 6 0 1 2.30 1.56 0.98 o -6 1 1 7.54 8.27 0.72 o -5 1 1 35.73 36.32 1.04 o -4 1 1 17.80 18.88 0.62 o -3 1 1 112.32 116.47 1.70 o -2 1 1 502.77 494.69 5.01 o -1 1 1 1416.74 1383.67 22.98 o 0 1 1 918.85 795.27 8.61 o 1 1 1 440.81 417.09 3.85 o 2 1 1 52.93 58.88 0.86 o 3 1 1 58.28 52.48 0.91 o 4 1 1 20.92 20.47 0.63 o 5 1 1 40.42 43.32 1.61 o 6 1 1 0.32 0.82 0.53 o -6 2 1 29.64 30.16 1.02 o -5 2 1 63.02 63.12 2.13 o -4 2 1 11.23 10.67 0.53 o -3 2 1 211.38 223.25 2.49 o -2 2 1 737.02 752.19 6.85 o -1 2 1 3302.03 2734.53 68.87 o 0 2 1 1595.38 1347.62 16.58 o 1 2 1 994.43 927.67 8.30 o 2 2 1 582.71 593.03 10.49 o 3 2 1 31.67 30.73 1.68 o 4 2 1 23.04 20.88 0.67 o 5 2 1 13.13 12.69 0.74 o 6 2 1 0.06 -0.49 0.49 o -6 3 1 0.94 1.01 0.77 o -5 3 1 8.19 8.73 1.14 o -4 3 1 30.04 32.47 1.38 o -3 3 1 10.23 10.20 0.42 o -2 3 1 141.20 144.89 1.70 o -1 3 1 1901.35 1734.44 13.74 o 0 3 1 158.73 163.07 2.59 o 1 3 1 498.32 486.07 4.54 o 2 3 1 463.55 487.11 4.64 o 3 3 1 137.86 142.24 1.76 o 4 3 1 52.57 48.43 1.33 o 5 3 1 0.69 0.09 0.53 o 6 3 1 17.48 20.63 1.16 o -6 4 1 1.44 1.20 0.69 o -5 4 1 38.14 39.51 1.34 o -4 4 1 68.54 66.39 1.58 o -3 4 1 26.27 24.58 0.57 o -2 4 1 277.40 293.36 3.43 o -1 4 1 10.87 11.14 0.23 o 0 4 1 134.51 139.37 1.08 o 1 4 1 63.65 63.86 1.39 o 2 4 1 54.04 55.75 1.22 o 3 4 1 111.86 111.72 2.05 o 4 4 1 19.66 22.47 1.00 o 5 4 1 43.73 44.66 1.46 o 6 4 1 1.54 0.19 0.63 o -6 5 1 8.22 7.50 0.95 o -5 5 1 3.78 4.13 0.68 o -4 5 1 79.01 71.41 1.69 o -3 5 1 66.61 72.59 3.51 o -2 5 1 16.60 15.87 0.77 o -1 5 1 33.19 35.66 0.45 o 0 5 1 27.79 25.70 0.44 o 1 5 1 9.82 10.94 0.45 o 2 5 1 76.89 78.05 1.56 o 3 5 1 23.74 22.10 0.90 o 4 5 1 37.83 36.39 1.22 o 5 5 1 0.67 0.12 0.63 o -6 6 1 3.05 3.04 0.78 o -5 6 1 0.24 -0.50 0.50 o -4 6 1 30.45 33.24 1.69 o -3 6 1 10.25 11.21 0.83 o -2 6 1 90.14 93.41 1.53 o -1 6 1 36.14 33.72 0.47 o 0 6 1 229.13 241.15 1.81 o 1 6 1 105.20 114.05 1.33 o 2 6 1 161.46 157.51 3.05 o 3 6 1 31.63 35.02 2.10 o 4 6 1 2.30 2.41 0.73 o 5 6 1 7.43 4.16 0.77 o -5 7 1 5.72 5.51 0.77 o -4 7 1 28.38 30.97 2.73 o -3 7 1 43.75 41.92 1.27 o -2 7 1 12.94 13.16 0.75 o -1 7 1 17.65 18.06 0.45 o 0 7 1 118.55 126.28 1.13 o 1 7 1 49.25 50.87 0.75 o 2 7 1 45.65 44.88 1.26 o 3 7 1 50.35 50.32 2.78 o 4 7 1 6.35 6.51 0.77 o 5 7 1 5.93 5.54 0.80 o -5 8 1 0.08 -0.14 0.66 o -4 8 1 0.99 1.10 0.56 o -3 8 1 67.20 66.58 2.68 o -2 8 1 49.35 47.18 1.14 o -1 8 1 7.00 6.72 0.40 o 0 8 1 59.84 62.44 1.19 o 1 8 1 44.23 43.87 0.74 o 2 8 1 3.01 2.70 0.54 o 3 8 1 15.54 16.06 1.25 o 4 8 1 4.57 5.95 1.49 o 5 8 1 0.53 -0.86 1.65 o -5 9 1 0.17 0.78 1.02 o -4 9 1 6.06 6.00 1.51 o -3 9 1 2.97 2.35 0.56 o -2 9 1 16.51 15.61 0.59 o -1 9 1 54.09 57.10 1.24 o 0 9 1 12.56 13.13 0.74 o 1 9 1 18.94 18.29 0.53 o 2 9 1 35.73 33.22 0.97 o 3 9 1 65.09 64.84 1.80 o 4 9 1 1.58 0.34 0.67 o -4 10 1 5.32 6.93 1.49 o -3 10 1 11.88 12.02 1.22 o -2 10 1 17.36 16.75 0.73 o -1 10 1 43.03 44.45 1.27 o 0 10 1 17.02 17.18 0.84 o 1 10 1 5.26 5.02 0.44 o 2 10 1 6.74 6.59 0.58 o 3 10 1 4.24 5.57 0.64 o 4 10 1 0.96 -0.32 0.75 o -3 11 1 3.86 3.40 0.67 o -2 11 1 4.05 3.58 0.75 o -1 11 1 12.46 12.18 0.85 o 0 11 1 1.74 1.89 0.45 o 1 11 1 9.91 11.18 0.84 o 2 11 1 2.02 1.77 0.95 o 3 11 1 2.79 3.06 0.68 o -2 12 1 11.66 11.01 0.93 o -1 12 1 0.59 0.37 0.56 o 0 12 1 13.54 14.40 1.42 o 1 12 1 37.43 39.00 2.05 o 2 12 1 11.71 14.14 1.52 o -1 13 1 1.42 1.58 0.97 o 0 13 1 12.67 11.76 1.40 o 1 13 1 7.90 9.82 1.41 o -6 0 2 13.35 13.37 0.95 o -5 0 2 0.99 0.40 1.08 o -4 0 2 0.74 -0.03 0.49 o -3 0 2 255.24 273.45 5.02 o -2 0 2 561.08 599.98 9.59 o -1 0 2 156.05 150.97 2.70 o 0 0 2 178.11 164.58 2.89 o 1 0 2 89.50 82.10 1.23 o 2 0 2 62.93 59.59 1.11 o 3 0 2 24.61 27.41 0.84 o 4 0 2 30.85 29.44 1.02 o 5 0 2 139.20 139.21 2.62 o 6 0 2 0.02 0.39 1.01 o -6 1 2 0.79 0.97 0.50 o -5 1 2 20.68 22.34 0.99 o -4 1 2 30.49 33.56 0.81 o -3 1 2 126.23 132.00 2.03 o -2 1 2 100.96 105.57 1.56 o -1 1 2 843.34 822.05 15.12 o 0 1 2 43.45 36.66 0.47 o 1 1 2 392.19 381.76 5.10 o 2 1 2 49.43 48.62 0.70 o 3 1 2 92.07 94.33 1.20 o 4 1 2 58.79 55.71 0.98 o 5 1 2 22.10 21.97 0.88 o 6 1 2 0.15 -0.09 0.66 o -6 2 2 9.85 10.05 0.90 o -5 2 2 29.24 27.73 1.10 o -4 2 2 94.77 95.53 2.53 o -3 2 2 1.10 1.90 0.25 o -2 2 2 143.60 144.71 1.93 o -1 2 2 4171.72 3579.07 27.06 o 0 2 2 1070.62 974.27 7.56 o 1 2 2 182.75 195.42 5.01 o 2 2 2 313.22 332.94 4.42 o 3 2 2 10.32 11.28 0.89 o 4 2 2 95.81 94.95 1.33 o 5 2 2 0.37 0.26 0.52 o 6 2 2 3.93 5.16 0.67 o -6 3 2 5.49 5.43 0.78 o -5 3 2 12.35 12.56 0.83 o -4 3 2 2.92 2.90 0.35 o -3 3 2 8.95 9.71 0.42 o -2 3 2 132.58 147.86 1.67 o -1 3 2 567.14 568.17 6.58 o 0 3 2 36.91 33.02 0.56 o 1 3 2 176.40 188.55 3.04 o 2 3 2 1.61 2.29 0.25 o 3 3 2 18.98 17.12 0.72 o 4 3 2 78.25 77.06 1.77 o 5 3 2 20.12 22.77 0.88 o 6 3 2 11.68 12.48 1.64 o -6 4 2 12.75 12.43 1.03 o -5 4 2 14.28 12.73 1.01 o -4 4 2 17.13 18.06 0.85 o -3 4 2 40.51 42.84 1.10 o -2 4 2 653.54 681.52 6.40 o -1 4 2 996.70 1018.46 7.15 o 0 4 2 213.58 206.75 1.67 o 1 4 2 0.48 0.72 0.15 o 2 4 2 8.90 11.40 0.67 o 3 4 2 14.42 15.53 0.77 o 4 4 2 15.27 12.96 0.87 o 5 4 2 6.25 5.34 0.57 o -6 5 2 6.17 6.54 0.84 o -5 5 2 19.24 20.16 1.03 o -4 5 2 33.63 31.72 1.70 o -3 5 2 13.55 16.97 0.76 o -2 5 2 91.43 88.10 1.63 o -1 5 2 42.15 41.26 0.56 o 0 5 2 200.50 208.46 1.57 o 1 5 2 135.85 139.01 1.45 o 2 5 2 41.58 45.25 1.18 o 3 5 2 17.36 16.23 0.82 o 4 5 2 72.46 69.40 1.79 o 5 5 2 2.74 2.33 0.66 o -6 6 2 3.35 4.60 2.20 o -5 6 2 1.91 1.34 0.59 o -4 6 2 11.76 11.97 0.82 o -3 6 2 7.55 8.34 0.82 o -2 6 2 15.10 15.41 0.60 o -1 6 2 136.24 137.69 1.17 o 0 6 2 176.02 163.14 1.34 o 1 6 2 85.99 94.47 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0.49 o 4 1 3 42.06 40.60 0.86 o 5 1 3 0.33 0.93 0.47 o -6 2 3 12.40 16.08 1.33 o -5 2 3 7.04 8.15 0.87 o -4 2 3 35.17 35.71 0.86 o -3 2 3 91.26 91.00 1.30 o -2 2 3 59.25 65.06 0.82 o -1 2 3 522.12 539.39 4.38 o 0 2 3 593.36 569.23 4.61 o 1 2 3 3.81 3.19 0.28 o 2 2 3 18.63 21.55 0.49 o 3 2 3 86.59 84.36 1.16 o 4 2 3 140.41 136.44 2.05 o 5 2 3 2.14 0.93 0.46 o -6 3 3 5.74 6.53 0.85 o -5 3 3 8.93 8.03 0.77 o -4 3 3 2.17 1.95 0.34 o -3 3 3 74.94 79.94 1.20 o -2 3 3 546.81 572.29 4.23 o -1 3 3 0.45 -0.13 0.13 o 0 3 3 266.06 272.45 2.43 o 1 3 3 265.85 295.71 3.69 o 2 3 3 55.85 61.78 1.91 o 3 3 3 61.70 58.63 0.94 o 4 3 3 32.57 33.04 1.63 o 5 3 3 0.21 0.22 0.47 o -6 4 3 7.06 6.94 0.94 o -5 4 3 1.35 1.75 0.56 o -4 4 3 8.84 9.52 0.74 o -3 4 3 57.51 59.08 0.89 o -2 4 3 489.09 501.26 3.79 o -1 4 3 38.22 35.27 0.67 o 0 4 3 63.45 63.02 1.00 o 1 4 3 355.85 348.64 10.75 o 2 4 3 39.18 39.85 0.99 o 3 4 3 72.65 70.07 1.64 o 4 4 3 17.97 17.59 0.74 o 5 4 3 1.75 1.50 0.51 o -6 5 3 4.09 4.65 0.81 o -5 5 3 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