#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/03/2230328.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_2230328_Fobs loop_ _publ_author_name 'Talipov, Samat' 'Yuldashev, Abdurasul' 'Karimov, Zakirjon' 'Turgunov, Kambarali' 'Ibragimov, Bakhtiyar' _publ_section_title ; 2-{2-[2-(1,3-Dioxoisoindol-2-yl)ethoxy]ethyl}isoindole-1,3-dione ; _journal_coeditor_code GW2102 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1487 _journal_volume 67 _journal_year 2011 _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 111.633 _cell_angle_gamma 90.000 _cell_length_a 10.8928 _cell_length_b 11.9656 _cell_length_c 14.3572 _exptl_crystal_F_000 760.00 _reflns_d_resolution_high 0.7958 _[local]_cod_data_source_file gw2102Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 149.69 _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 0 189.48 206.50 1.51 o 4 0 0 208.05 219.04 5.93 o 6 0 0 184.59 170.96 4.64 o 8 0 0 51.73 41.21 1.31 o 10 0 0 5.28 5.07 1.12 o 12 0 0 0.01 0.33 1.15 o 1 1 0 8520.70 8808.36 160.58 o 2 1 0 1.08 1.43 0.33 o 3 1 0 1798.03 1801.55 7.29 o 4 1 0 222.89 232.45 3.58 o 5 1 0 43.61 38.07 1.20 o 6 1 0 2.52 9.68 0.93 o 7 1 0 134.86 132.98 1.69 o 8 1 0 66.49 74.23 1.29 o 9 1 0 6.09 6.60 0.69 o 10 1 0 49.08 43.19 1.02 o 11 1 0 41.17 41.22 0.98 o 12 1 0 11.09 14.78 1.06 o 0 2 0 4724.68 4551.18 117.82 o 1 2 0 3321.90 3334.12 20.78 o 2 2 0 497.75 480.65 3.95 o 3 2 0 0.59 2.25 0.74 o 4 2 0 438.13 488.59 3.47 o 5 2 0 22.50 29.75 0.70 o 6 2 0 0.07 1.12 0.63 o 7 2 0 3.65 5.65 0.90 o 8 2 0 82.92 92.12 1.40 o 9 2 0 43.31 43.38 1.07 o 10 2 0 1.87 3.45 0.70 o 11 2 0 0.82 1.46 0.53 o 12 2 0 4.51 3.42 0.88 o 1 3 0 10718.61 10744.24 98.68 o 2 3 0 4791.11 4692.86 28.51 o 3 3 0 1379.39 1387.16 11.73 o 4 3 0 16.72 17.55 0.79 o 5 3 0 49.47 54.59 1.16 o 6 3 0 12.68 19.20 1.19 o 7 3 0 230.40 245.61 3.65 o 8 3 0 190.96 177.75 2.74 o 9 3 0 137.99 132.52 3.19 o 10 3 0 15.27 18.83 0.84 o 11 3 0 1.65 2.50 0.60 o 12 3 0 15.98 14.01 1.87 o 0 4 0 21400.21 21669.80 470.00 o 1 4 0 263.86 261.13 2.76 o 2 4 0 1142.82 1142.37 9.18 o 3 4 0 115.70 131.05 1.85 o 4 4 0 230.68 220.96 6.23 o 5 4 0 234.97 228.69 7.37 o 6 4 0 32.83 35.80 1.60 o 7 4 0 89.21 100.60 2.81 o 8 4 0 449.70 418.02 4.06 o 9 4 0 77.65 76.95 1.46 o 10 4 0 4.01 3.13 0.71 o 11 4 0 4.86 3.94 0.65 o 12 4 0 0.78 0.75 0.62 o 1 5 0 29.75 38.88 0.75 o 2 5 0 1875.75 2016.70 19.14 o 3 5 0 47.10 45.34 0.86 o 4 5 0 323.91 285.53 3.00 o 5 5 0 12.17 19.23 0.94 o 6 5 0 176.51 183.67 2.79 o 7 5 0 53.18 52.10 1.24 o 8 5 0 41.59 34.16 1.66 o 9 5 0 78.56 71.03 1.49 o 10 5 0 7.16 6.73 0.84 o 11 5 0 19.90 19.25 0.83 o 12 5 0 2.05 2.69 0.81 o 0 6 0 1313.34 1280.25 9.72 o 1 6 0 444.24 531.66 7.64 o 2 6 0 1564.34 1634.61 12.86 o 3 6 0 256.66 283.84 2.43 o 4 6 0 433.65 456.36 3.85 o 5 6 0 71.43 76.76 1.84 o 6 6 0 22.96 24.94 3.61 o 7 6 0 0.02 0.88 1.00 o 8 6 0 29.24 32.65 1.46 o 9 6 0 18.19 18.01 1.35 o 10 6 0 4.30 4.51 0.87 o 11 6 0 1.58 1.81 0.56 o 1 7 0 2554.39 2637.73 8.98 o 2 7 0 2641.91 2788.60 25.40 o 3 7 0 562.84 631.59 4.56 o 4 7 0 93.69 98.59 2.33 o 5 7 0 222.85 208.56 2.77 o 6 7 0 143.98 129.99 3.41 o 7 7 0 18.67 16.40 1.64 o 8 7 0 26.45 26.90 1.49 o 9 7 0 3.15 3.60 0.78 o 10 7 0 9.64 9.26 0.83 o 11 7 0 48.72 58.81 1.35 o 0 8 0 117.74 130.47 2.75 o 1 8 0 128.78 130.30 1.97 o 2 8 0 38.26 35.48 1.06 o 3 8 0 17.08 29.36 1.18 o 4 8 0 67.12 58.04 1.24 o 5 8 0 2.41 2.25 1.05 o 6 8 0 134.47 125.39 2.97 o 7 8 0 9.27 10.05 1.28 o 8 8 0 0.67 1.04 1.04 o 9 8 0 99.07 104.78 1.48 o 10 8 0 3.68 3.73 0.62 o 1 9 0 73.65 77.52 1.86 o 2 9 0 2.66 2.64 0.74 o 3 9 0 102.39 90.70 1.56 o 4 9 0 1.68 2.40 0.78 o 5 9 0 48.00 49.44 1.48 o 6 9 0 108.55 94.26 2.69 o 7 9 0 0.66 1.41 1.13 o 8 9 0 83.79 85.54 1.90 o 9 9 0 45.83 52.60 1.41 o 10 9 0 0.83 0.59 0.41 o 0 10 0 199.17 191.91 10.90 o 1 10 0 95.40 95.49 1.87 o 2 10 0 105.83 95.51 1.66 o 3 10 0 157.57 149.32 2.02 o 4 10 0 0.16 0.54 0.88 o 5 10 0 0.34 1.22 0.79 o 6 10 0 2.59 3.72 1.06 o 7 10 0 11.55 13.36 1.49 o 8 10 0 40.24 37.93 1.38 o 9 10 0 2.73 3.89 0.44 o 1 11 0 47.87 38.29 1.87 o 2 11 0 12.19 13.08 1.07 o 3 11 0 85.35 78.73 1.56 o 4 11 0 0.67 1.14 0.82 o 5 11 0 81.50 82.96 1.67 o 6 11 0 63.68 59.93 2.15 o 7 11 0 43.46 42.36 1.34 o 8 11 0 11.69 13.67 0.68 o 0 12 0 76.86 74.05 2.25 o 1 12 0 60.52 58.88 2.24 o 2 12 0 0.00 -0.11 0.85 o 3 12 0 1.20 0.32 0.83 o 4 12 0 7.66 3.92 0.81 o 5 12 0 15.11 16.72 1.12 o 6 12 0 0.45 0.46 0.87 o 7 12 0 1.83 2.30 0.76 o 1 13 0 7.54 8.44 0.87 o 2 13 0 22.89 21.38 0.99 o 3 13 0 6.87 6.30 0.77 o 4 13 0 6.65 6.55 0.71 o 5 13 0 13.58 14.92 0.79 o 6 13 0 7.16 7.44 0.76 o 0 14 0 0.19 0.28 1.31 o 1 14 0 14.38 17.27 0.87 o 2 14 0 2.41 2.71 0.67 o 3 14 0 0.07 0.45 0.56 o 4 14 0 1.39 1.29 0.88 o -11 0 1 159.04 161.22 2.43 o -9 0 1 1416.06 1307.91 11.07 o -7 0 1 404.08 435.92 5.24 o -5 0 1 7082.86 7493.60 64.52 o -3 0 1 397.93 396.07 1.60 o -1 0 1 6767.26 7058.24 185.38 o 1 0 1 11075.37 10055.13 251.82 o 3 0 1 36.02 32.67 1.42 o 5 0 1 305.75 308.06 3.94 o 7 0 1 172.80 167.73 3.35 o 9 0 1 0.00 1.47 1.40 o 11 0 1 16.91 16.38 1.35 o -12 1 1 0.89 0.49 0.48 o -11 1 1 95.10 89.21 1.47 o -10 1 1 0.07 0.96 0.64 o -9 1 1 1.32 1.15 0.62 o -8 1 1 6.43 6.14 0.66 o -7 1 1 5.25 7.30 0.79 o -6 1 1 1336.61 1475.22 15.79 o -5 1 1 1330.85 1389.12 15.28 o -4 1 1 1254.90 1332.20 11.99 o -3 1 1 2240.66 2242.74 13.35 o -2 1 1 1768.23 1731.47 17.39 o -1 1 1 131.95 151.09 1.16 o 0 1 1 1714.83 1550.29 9.52 o 1 1 1 6499.23 6113.77 57.77 o 2 1 1 4322.79 4149.68 63.54 o 3 1 1 3605.79 3457.45 25.18 o 4 1 1 204.34 240.98 4.95 o 5 1 1 0.66 0.28 0.78 o 6 1 1 183.73 185.31 2.42 o 7 1 1 0.65 0.87 0.75 o 8 1 1 301.99 289.68 7.59 o 9 1 1 277.65 274.68 7.74 o 10 1 1 12.54 7.53 0.74 o 11 1 1 8.01 9.47 0.88 o 12 1 1 3.30 4.17 0.81 o -12 2 1 6.63 5.46 0.66 o -11 2 1 100.16 100.54 1.38 o -10 2 1 48.42 42.47 1.41 o -9 2 1 77.43 72.46 1.19 o -8 2 1 25.07 25.29 0.86 o -7 2 1 55.14 53.32 1.16 o -6 2 1 391.14 424.27 9.52 o -5 2 1 65.06 81.84 1.59 o -4 2 1 968.36 1020.30 11.87 o -3 2 1 836.53 774.21 4.37 o -2 2 1 5.86 14.81 1.69 o -1 2 1 1078.82 931.62 6.44 o 0 2 1 859.87 860.11 12.29 o 1 2 1 9837.80 9880.33 108.01 o 2 2 1 6810.07 6589.49 52.98 o 3 2 1 238.50 284.89 1.60 o 4 2 1 139.00 151.82 3.48 o 5 2 1 294.94 341.30 6.01 o 6 2 1 1.63 2.63 0.66 o 7 2 1 7.44 7.32 0.83 o 8 2 1 268.09 256.31 4.97 o 9 2 1 7.76 6.10 0.72 o 10 2 1 46.13 44.22 0.99 o 11 2 1 12.65 15.70 0.88 o 12 2 1 0.01 0.26 0.70 o -12 3 1 1.60 0.94 0.54 o -11 3 1 61.77 56.98 1.00 o -10 3 1 42.30 44.71 1.04 o -9 3 1 43.54 35.49 1.02 o -8 3 1 5.74 6.35 0.70 o -7 3 1 0.01 1.31 1.31 o -6 3 1 343.14 368.20 6.54 o -5 3 1 18.47 28.52 0.92 o -4 3 1 1985.56 2117.21 23.08 o -3 3 1 2590.79 2695.77 46.35 o -2 3 1 10713.20 10617.93 86.54 o -1 3 1 8372.77 8363.59 63.80 o 0 3 1 3536.12 3381.45 48.48 o 1 3 1 2990.84 2975.03 8.42 o 2 3 1 199.91 179.31 1.28 o 3 3 1 288.24 294.52 1.47 o 4 3 1 719.60 880.66 4.70 o 5 3 1 150.23 151.02 4.67 o 6 3 1 61.79 65.90 1.78 o 7 3 1 12.24 13.38 0.98 o 8 3 1 6.42 8.07 0.76 o 9 3 1 218.51 216.73 4.80 o 10 3 1 63.30 72.77 1.63 o 11 3 1 31.13 35.70 1.03 o 12 3 1 2.68 2.35 0.67 o -12 4 1 23.85 26.05 0.71 o -11 4 1 31.26 31.06 1.07 o -10 4 1 12.28 8.89 0.79 o -9 4 1 345.40 310.69 2.58 o -8 4 1 2.50 3.43 0.80 o -7 4 1 372.52 405.84 11.12 o -6 4 1 289.28 298.60 5.34 o -5 4 1 1041.64 1145.37 32.91 o -4 4 1 2237.60 2361.87 46.05 o -3 4 1 1051.64 1129.93 11.71 o -2 4 1 173.36 189.44 1.37 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