#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/80/2228024.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228024_Fobs loop_ _publ_author_name 'Bhatti, Moazzam H.' 'Yunus, Uzma' Imtiaz-ud-Din 'Shams-ul-Islam, S.' 'Wong, Wai-Yeung' _publ_section_title ; 2-[2-(1,3-Dioxoisoindolin-2-yl)acetamido]acetic acid ; _journal_coeditor_code SU2220 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2969 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.170 _cell_angle_gamma 90.000 _cell_length_a 4.8195 _cell_length_b 10.3415 _cell_length_c 22.6294 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.7494 _[local]_cod_data_source_file su2220Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wy1975wc in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 103.78 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_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 0 348.69 321.06 8.67 o 4 0 0 406.73 396.10 8.15 o 6 0 0 30.78 32.33 1.84 o 1 1 0 211.58 211.85 2.48 o 2 1 0 12.88 17.42 0.39 o 3 1 0 143.05 158.18 2.01 o 4 1 0 28.39 30.36 0.93 o 5 1 0 97.16 99.99 2.37 o 6 1 0 22.72 21.42 1.12 o 0 2 0 6282.18 5504.39 107.24 o 1 2 0 85.62 86.87 1.16 o 2 2 0 354.20 358.87 5.19 o 3 2 0 126.77 125.01 1.66 o 4 2 0 0.84 0.79 0.30 o 5 2 0 221.23 210.43 3.53 o 6 2 0 18.82 18.23 1.31 o 1 3 0 6370.63 6140.63 52.23 o 2 3 0 378.92 452.25 4.01 o 3 3 0 44.83 54.80 1.15 o 4 3 0 34.99 40.09 0.82 o 5 3 0 18.69 22.67 0.85 o 6 3 0 111.24 110.00 2.42 o 0 4 0 776.66 804.03 16.03 o 1 4 0 0.06 0.37 0.12 o 2 4 0 1221.23 1247.92 10.77 o 3 4 0 105.69 105.30 1.38 o 4 4 0 703.18 735.72 14.01 o 5 4 0 51.61 52.78 1.26 o 6 4 0 30.95 24.97 1.12 o 1 5 0 827.15 851.12 7.39 o 2 5 0 68.97 73.78 0.88 o 3 5 0 9.05 7.48 0.41 o 4 5 0 5.70 4.40 0.42 o 5 5 0 23.83 18.61 0.76 o 0 6 0 111.91 102.77 2.63 o 1 6 0 1192.79 1265.88 12.39 o 2 6 0 811.02 839.61 8.39 o 3 6 0 167.84 175.61 2.09 o 4 6 0 8.59 6.33 0.42 o 5 6 0 97.92 100.03 2.32 o 1 7 0 791.37 803.42 9.51 o 2 7 0 149.87 125.32 1.93 o 3 7 0 40.59 36.40 1.12 o 4 7 0 0.82 0.79 0.56 o 5 7 0 10.61 10.25 1.31 o 0 8 0 145.65 129.84 3.42 o 1 8 0 0.69 1.50 0.38 o 2 8 0 97.73 95.04 2.04 o 3 8 0 11.44 10.40 0.74 o 4 8 0 2.37 1.45 0.66 o 5 8 0 85.57 87.79 3.42 o 1 9 0 17.09 20.34 0.76 o 2 9 0 0.95 1.18 0.56 o 3 9 0 99.57 95.33 2.23 o 4 9 0 57.92 59.31 1.76 o 0 10 0 76.65 74.12 2.63 o 1 10 0 343.87 340.38 4.55 o 2 10 0 12.11 13.31 0.93 o 3 10 0 31.05 36.88 1.38 o 4 10 0 102.26 108.16 2.60 o 1 11 0 2.72 5.25 0.80 o 2 11 0 30.03 33.78 1.30 o 3 11 0 93.13 93.57 2.42 o 0 12 0 2.77 2.63 1.05 o 1 12 0 88.00 79.94 1.67 o 2 12 0 27.83 28.52 1.30 o 3 12 0 7.12 6.83 1.31 o 1 13 0 28.75 27.87 1.30 o 2 13 0 2.74 3.68 1.05 o -5 0 1 104.70 101.98 3.15 o -3 0 1 209.12 197.92 4.21 o -1 0 1 5025.39 4474.50 82.53 o 1 0 1 9108.08 7864.63 105.97 o 3 0 1 2017.85 2168.98 29.15 o 5 0 1 430.21 423.70 8.94 o -6 1 1 73.30 75.69 1.97 o -5 1 1 132.47 131.16 2.60 o -4 1 1 26.85 26.85 1.05 o -3 1 1 836.67 839.34 9.49 o -2 1 1 523.65 565.96 6.36 o -1 1 1 1252.21 1193.47 11.41 o 1 1 1 1781.84 1735.53 18.98 o 2 1 1 2882.85 2945.55 27.97 o 3 1 1 288.80 300.54 3.41 o 4 1 1 8.60 10.25 0.63 o 5 1 1 3.59 3.96 0.56 o 6 1 1 31.15 33.39 1.30 o -6 2 1 8.02 9.87 0.82 o -5 2 1 9.39 9.60 0.74 o -4 2 1 42.64 42.19 0.79 o -3 2 1 407.95 423.91 4.33 o -2 2 1 209.82 230.51 2.37 o -1 2 1 802.29 889.55 8.70 o 0 2 1 438.46 411.76 5.76 o 1 2 1 480.95 483.61 5.55 o 3 2 1 517.35 583.29 6.01 o 4 2 1 61.38 66.23 1.26 o 5 2 1 0.16 -0.37 0.37 o 6 2 1 24.70 23.68 1.12 o -6 3 1 5.00 6.57 0.74 o -5 3 1 77.90 80.83 1.56 o -4 3 1 255.50 250.57 2.85 o -3 3 1 433.33 433.59 4.46 o -2 3 1 1901.04 2072.72 17.77 o -1 3 1 490.63 516.70 4.53 o 0 3 1 247.98 272.31 3.90 o 1 3 1 5135.35 4984.40 42.44 o 2 3 1 37.24 47.90 0.66 o 4 3 1 695.98 716.45 8.38 o 5 3 1 225.17 219.88 3.13 o 6 3 1 0.05 -0.39 0.56 o -6 4 1 16.74 17.74 1.12 o -5 4 1 5.93 5.93 1.09 o -4 4 1 241.16 247.09 3.30 o -3 4 1 0.04 -0.26 0.26 o -2 4 1 89.17 109.19 1.12 o -1 4 1 637.37 670.28 5.87 o 0 4 1 535.78 559.59 7.99 o 1 4 1 2.49 7.86 0.39 o 2 4 1 815.70 790.52 6.92 o 3 4 1 15.56 20.18 0.55 o 4 4 1 22.35 22.29 0.76 o 5 4 1 10.74 6.54 0.54 o 6 4 1 58.54 61.74 2.50 o -5 5 1 128.04 127.73 2.11 o -4 5 1 646.40 609.24 6.26 o -3 5 1 6.73 8.83 0.87 o -2 5 1 979.03 951.60 8.33 o -1 5 1 347.90 369.90 3.35 o 0 5 1 113.03 105.00 1.86 o 1 5 1 165.44 192.58 1.81 o 2 5 1 1147.25 1179.24 10.21 o 3 5 1 48.88 41.76 1.87 o 4 5 1 9.51 11.12 0.53 o 5 5 1 9.16 8.48 0.61 o -5 6 1 20.21 19.56 1.01 o -4 6 1 38.94 37.18 0.82 o -3 6 1 198.68 200.96 2.35 o -2 6 1 83.50 84.61 1.01 o -1 6 1 565.34 567.16 5.69 o 0 6 1 1497.73 1528.12 21.37 o 1 6 1 830.54 778.38 7.70 o 2 6 1 45.34 51.14 0.80 o 3 6 1 125.19 131.63 1.67 o 4 6 1 17.01 13.34 0.53 o 5 6 1 3.52 4.73 1.05 o -5 7 1 1.89 3.68 0.79 o -4 7 1 3.95 4.64 0.63 o -3 7 1 59.03 73.01 2.23 o -2 7 1 50.68 54.20 1.16 o -1 7 1 28.06 35.93 0.91 o 0 7 1 82.28 97.78 1.86 o 1 7 1 183.53 171.54 3.06 o 2 7 1 0.68 0.74 0.44 o 3 7 1 2078.30 1958.18 32.72 o 4 7 1 1.14 1.05 0.56 o 5 7 1 28.60 26.28 1.58 o -5 8 1 0.05 1.45 0.92 o -4 8 1 10.21 10.78 0.82 o -3 8 1 72.49 66.76 1.67 o -2 8 1 692.97 654.24 11.04 o -1 8 1 27.82 28.94 0.85 o 0 8 1 174.89 191.54 3.25 o 1 8 1 45.92 49.07 1.06 o 2 8 1 156.91 169.01 3.16 o 3 8 1 13.37 14.21 0.93 o 4 8 1 0.91 0.92 0.56 o 5 8 1 60.68 71.49 2.89 o -4 9 1 69.15 63.08 1.86 o -3 9 1 19.63 19.89 1.01 o -2 9 1 102.87 96.46 2.23 o -1 9 1 696.18 699.47 8.50 o 0 9 1 0.09 0.92 0.66 o 1 9 1 13.80 16.68 0.84 o 2 9 1 24.19 21.18 0.93 o 3 9 1 85.72 77.63 3.15 o 4 9 1 117.64 117.13 2.69 o -4 10 1 4.90 5.15 1.18 o -3 10 1 234.36 251.74 4.55 o -2 10 1 95.92 88.34 2.13 o -1 10 1 4.90 5.26 0.54 o 0 10 1 6.76 5.46 0.63 o 1 10 1 84.72 76.01 1.52 o 2 10 1 234.73 221.21 3.99 o 3 10 1 3.68 4.44 0.74 o 4 10 1 165.28 169.01 3.53 o -3 11 1 3.22 5.68 0.74 o -2 11 1 74.45 71.11 1.86 o -1 11 1 12.70 12.18 0.76 o 0 11 1 191.15 199.94 3.72 o 1 11 1 30.18 29.99 0.95 o 2 11 1 31.89 32.21 1.30 o 3 11 1 0.04 0.39 0.56 o -3 12 1 0.12 1.05 1.05 o -2 12 1 24.50 26.97 1.30 o -1 12 1 32.37 34.00 1.06 o 0 12 1 0.27 -0.08 0.63 o 1 12 1 7.82 9.53 0.93 o 2 12 1 3.90 2.50 0.74 o 3 12 1 11.17 12.35 1.58 o -2 13 1 49.15 52.57 2.63 o -1 13 1 33.20 34.17 1.49 o 0 13 1 19.41 19.74 1.12 o 1 13 1 98.15 95.69 2.42 o 2 13 1 7.74 7.36 1.31 o -6 0 2 286.64 284.92 6.83 o -4 0 2 2.98 1.31 0.53 o 2 0 2 3027.88 2990.04 33.18 o 4 0 2 145.45 126.16 3.15 o 6 0 2 103.90 100.67 3.42 o -6 1 2 11.51 12.49 0.93 o -5 1 2 80.34 84.18 2.37 o -4 1 2 128.65 149.29 2.60 o -3 1 2 154.90 155.97 2.57 o -2 1 2 710.29 754.02 9.43 o -1 1 2 300.29 261.05 2.59 o 0 1 2 2341.97 2076.96 40.74 o 1 1 2 1032.29 1033.93 10.85 o 2 1 2 36.79 53.98 0.75 o 3 1 2 6.88 10.50 0.42 o 4 1 2 129.16 141.27 2.50 o 5 1 2 162.79 175.35 3.16 o 6 1 2 2.71 1.31 0.56 o -6 2 2 119.57 117.34 3.68 o -5 2 2 187.28 183.86 3.42 o -4 2 2 61.83 69.66 1.08 o -2 2 2 310.06 357.44 3.64 o 0 2 2 2270.85 2160.16 29.74 o 2 2 2 1641.94 1679.01 16.04 o 3 2 2 779.08 802.57 7.87 o 4 2 2 148.74 148.77 2.17 o 5 2 2 38.92 36.52 1.20 o 6 2 2 157.19 149.03 2.97 o -6 3 2 6.04 3.70 0.74 o -5 3 2 8.80 9.61 0.74 o -4 3 2 36.65 39.61 0.91 o -3 3 2 1.87 2.64 0.26 o -2 3 2 59.26 64.43 0.75 o -1 3 2 172.21 158.47 1.50 o 0 3 2 435.22 402.52 12.35 o 1 3 2 735.91 711.64 6.19 o 2 3 2 91.37 83.57 1.26 o 3 3 2 3.57 0.79 0.26 o 4 3 2 188.28 181.22 2.52 o 5 3 2 147.41 144.06 2.32 o 6 3 2 7.75 7.33 1.84 o -6 4 2 8.57 7.76 0.74 o -5 4 2 63.58 63.63 1.37 o -4 4 2 1.42 0.72 0.26 o -3 4 2 406.82 412.36 4.23 o -2 4 2 181.29 209.80 3.20 o -1 4 2 892.60 986.93 8.57 o 0 4 2 509.87 543.04 8.81 o 1 4 2 277.22 248.68 2.27 o 2 4 2 12.64 11.91 0.30 o 3 4 2 59.89 66.22 0.98 o 4 4 2 21.22 12.32 0.72 o 5 4 2 23.70 22.05 0.80 o 6 4 2 103.66 101.23 2.32 o -5 5 2 12.51 15.86 0.76 o -4 5 2 337.43 325.82 4.55 o -3 5 2 195.42 185.55 3.16 o -2 5 2 1576.57 1560.08 13.45 o -1 5 2 90.06 90.98 0.94 o 0 5 2 125.41 130.51 2.23 o 1 5 2 215.21 252.60 2.34 o 2 5 2 48.32 61.16 0.76 o 3 5 2 283.87 284.36 4.64 o 4 5 2 55.84 44.61 0.88 o 5 5 2 3.70 2.91 0.46 o -5 6 2 26.22 22.43 1.58 o -4 6 2 212.21 196.41 2.88 o -3 6 2 272.16 270.37 3.04 o -2 6 2 0.95 1.21 0.19 o -1 6 2 1.51 3.72 0.20 o 0 6 2 188.36 188.14 6.31 o 1 6 2 421.81 457.33 4.68 o 2 6 2 13.12 13.62 0.54 o 3 6 2 562.71 569.96 8.27 o 4 6 2 156.22 151.73 2.60 o 5 6 2 13.35 9.22 0.92 o -5 7 2 40.52 40.48 2.10 o -4 7 2 14.07 14.46 1.31 o -3 7 2 22.72 21.34 1.05 o -2 7 2 771.40 773.73 9.25 o -1 7 2 52.62 46.43 1.07 o 0 7 2 262.28 278.65 8.81 o 1 7 2 216.06 210.71 2.83 o 2 7 2 94.02 95.94 2.04 o 3 7 2 56.69 51.25 1.49 o 4 7 2 119.62 103.62 2.32 o 5 7 2 34.28 37.59 2.10 o -5 8 2 6.58 5.13 0.74 o -4 8 2 200.09 200.08 3.81 o -3 8 2 0.30 1.84 0.56 o -2 8 2 110.65 97.80 1.85 o -1 8 2 311.53 302.31 3.95 o 0 8 2 85.08 83.88 3.68 o 1 8 2 272.50 295.08 3.89 o 2 8 2 35.60 32.60 1.12 o 3 8 2 262.57 248.65 4.36 o 4 8 2 0.47 1.84 0.92 o 5 8 2 0.15 1.31 0.79 o -4 9 2 84.14 79.77 2.37 o -3 9 2 0.03 -0.56 0.56 o -2 9 2 30.18 35.30 1.20 o -1 9 2 41.93 40.30 1.06 o 0 9 2 304.16 322.71 5.20 o 1 9 2 142.16 146.76 2.27 o 2 9 2 448.92 427.99 6.78 o 3 9 2 15.27 13.08 0.93 o 4 9 2 51.37 47.84 1.67 o -4 10 2 20.43 24.35 1.30 o -3 10 2 1.27 1.05 0.56 o -2 10 2 127.54 118.16 2.60 o -1 10 2 1.01 4.05 0.54 o 0 10 2 105.71 106.59 2.23 o 1 10 2 578.59 580.90 7.28 o 2 10 2 20.42 17.86 1.45 o 3 10 2 0.24 -0.13 0.66 o 4 10 2 55.57 65.82 1.97 o -3 11 2 4.84 2.10 0.74 o -2 11 2 0.95 0.26 0.56 o -1 11 2 2.85 2.57 0.46 o 0 11 2 61.79 64.16 1.67 o 1 11 2 30.34 28.02 0.95 o 2 11 2 33.96 30.75 1.30 o 3 11 2 2.26 1.43 1.05 o -3 12 2 2.13 1.05 0.79 o -2 12 2 30.85 33.11 1.71 o -1 12 2 128.76 124.66 2.22 o 0 12 2 27.93 29.04 1.30 o 1 12 2 34.21 35.11 1.38 o 2 12 2 25.69 31.15 1.30 o 3 12 2 42.04 48.10 2.37 o -2 13 2 109.84 114.86 3.94 o -1 13 2 1.73 1.58 0.79 o 0 13 2 36.93 37.72 1.49 o 1 13 2 0.01 -0.04 0.63 o 2 13 2 181.67 178.99 5.26 o -5 0 3 237.70 248.65 5.78 o -3 0 3 472.53 567.21 11.04 o -1 0 3 2731.89 2672.03 49.15 o 1 0 3 2786.37 2514.70 48.63 o 3 0 3 270.73 291.50 4.27 o 5 0 3 171.22 167.43 4.21 o -6 1 3 52.82 55.59 1.67 o -5 1 3 8.13 7.81 0.74 o -4 1 3 329.30 320.23 5.26 o -3 1 3 553.14 614.28 22.34 o -2 1 3 128.34 139.18 2.20 o -1 1 3 3416.28 3266.61 38.32 o 0 1 3 429.69 415.82 5.75 o 1 1 3 881.95 992.32 9.51 o 2 1 3 196.48 198.98 2.13 o 3 1 3 408.03 414.07 4.40 o 4 1 3 2.91 4.39 0.46 o 5 1 3 8.72 7.11 0.74 o 6 1 3 283.27 280.87 6.57 o -6 2 3 0.77 0.39 0.56 o -5 2 3 30.17 36.43 1.20 o -4 2 3 36.22 38.24 1.82 o -3 2 3 0.98 0.13 0.21 o -2 2 3 42.06 54.84 0.75 o -1 2 3 10119.94 9283.66 102.51 o 0 2 3 6402.30 5455.85 142.53 o 1 2 3 4754.68 4407.49 48.79 o 2 2 3 472.68 546.22 5.41 o 3 2 3 42.01 38.57 0.89 o 4 2 3 83.64 88.32 1.52 o 5 2 3 620.15 631.67 9.11 o 6 2 3 131.57 133.02 2.79 o -6 3 3 12.94 12.22 0.93 o -5 3 3 89.11 87.66 1.86 o -4 3 3 0.13 0.86 0.36 o -3 3 3 125.08 118.40 1.48 o -2 3 3 83.28 60.33 0.75 o -1 3 3 636.22 711.73 6.22 o 0 3 3 598.33 588.31 6.56 o 1 3 3 10769.76 10058.40 102.84 o 2 3 3 7.12 13.64 0.39 o 3 3 3 0.86 2.68 0.28 o 4 3 3 192.30 194.96 2.67 o 5 3 3 7.65 6.59 0.61 o 6 3 3 25.52 23.58 2.10 o -6 4 3 16.06 16.67 1.01 o -5 4 3 7.01 7.69 0.70 o -4 4 3 5.46 6.61 0.53 o -3 4 3 41.17 41.05 0.75 o -2 4 3 572.62 637.27 6.33 o -1 4 3 302.15 336.60 3.02 o 0 4 3 4557.26 4305.73 63.12 o 1 4 3 364.57 378.91 4.41 o 2 4 3 1398.20 1465.39 19.68 o 3 4 3 525.88 548.59 5.57 o 4 4 3 49.18 41.97 1.13 o 5 4 3 72.90 68.40 1.41 o 6 4 3 68.89 70.45 1.86 o -5 5 3 0.05 -0.30 0.34 o -4 5 3 3.85 4.88 0.46 o -3 5 3 7.06 5.23 0.39 o -2 5 3 98.21 103.17 1.14 o -1 5 3 54.64 55.70 0.65 o 0 5 3 934.08 902.28 22.44 o 1 5 3 136.40 140.52 1.40 o 2 5 3 1410.73 1365.06 19.31 o 3 5 3 23.77 19.73 0.55 o 4 5 3 260.11 233.14 5.78 o 5 5 3 8.42 6.16 0.49 o -5 6 3 15.94 17.27 0.93 o -4 6 3 17.22 16.73 0.55 o -3 6 3 72.86 66.57 1.03 o -2 6 3 6.31 6.94 0.33 o -1 6 3 102.15 95.74 1.23 o 0 6 3 39.33 31.69 0.93 o 1 6 3 48.30 45.81 0.69 o 2 6 3 138.82 138.40 2.01 o 3 6 3 277.87 275.88 4.14 o 4 6 3 38.85 29.69 0.71 o 5 6 3 66.67 70.94 1.84 o -5 7 3 59.30 61.65 1.76 o -4 7 3 47.07 49.68 1.49 o -3 7 3 434.05 427.31 7.89 o -2 7 3 504.07 506.21 6.22 o -1 7 3 0.66 0.18 0.30 o 0 7 3 25.51 23.54 0.93 o 1 7 3 11.26 9.50 0.61 o 2 7 3 28.15 31.54 1.12 o 3 7 3 121.78 120.97 2.50 o 4 7 3 21.90 16.05 0.93 o 5 7 3 81.24 85.69 3.15 o -5 8 3 5.59 3.08 1.31 o -4 8 3 125.41 132.15 3.02 o -3 8 3 11.86 10.99 0.92 o -2 8 3 151.65 147.58 2.22 o -1 8 3 222.59 210.06 2.88 o 0 8 3 0.00 0.21 0.44 o 1 8 3 62.51 61.17 1.21 o 2 8 3 1.66 3.54 0.92 o 3 8 3 310.39 311.66 5.20 o 4 8 3 150.13 143.13 2.97 o 5 8 3 0.07 0.26 0.79 o -4 9 3 42.63 52.01 2.23 o -3 9 3 14.42 16.50 1.84 o -2 9 3 0.01 2.65 0.46 o -1 9 3 5.67 7.88 0.54 o 0 9 3 18.59 19.75 1.01 o 1 9 3 0.64 0.23 0.38 o 2 9 3 407.75 364.43 5.95 o 3 9 3 5.92 6.83 0.74 o 4 9 3 103.49 108.31 5.52 o -4 10 3 2.99 1.18 0.92 o -3 10 3 0.43 1.18 0.56 o -2 10 3 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