#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/85/2208526.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_2208526_Fobs loop_ _publ_author_name 'Akkurt, Mehmet' 'T\"urktekin, Sevim' 'Jarrahpour, Ali Asghar' 'Khalili, Dariush' 'B\"uy\"ukg\"ung\"or, Orhan' _publ_section_title ; N-Benzylindole-2,3-dione (N-benzylisatin) ; _journal_coeditor_code BT2037 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1575 _journal_page_last o1577 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.156 _cell_angle_gamma 90.000 _cell_length_a 7.6099 _cell_length_b 11.3113 _cell_length_c 13.4215 _exptl_crystal_F_000 496.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file bt2037Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TEST STRUCTURE D:\DATA\MAKKURT45_DENE\MAKKURT45' _shelx_refln_list_code 4 _shelx_f_calc_maximum 80.89 _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+1/2' '-x, -y, -z' 'x, -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 1 0 0 1486.32 1405.22 9.12 o 2 0 0 242.86 226.96 2.61 o 3 0 0 1371.39 1321.86 8.45 o 4 0 0 1.77 7.61 1.55 o 5 0 0 130.10 133.43 1.60 o 6 0 0 550.63 541.78 2.26 o 7 0 0 80.80 84.95 1.44 o 8 0 0 82.01 79.91 1.46 o 9 0 0 27.97 27.73 2.18 o 1 1 0 1064.09 999.28 11.50 o 2 1 0 6249.84 5082.47 10.38 o 3 1 0 1507.24 1535.18 9.89 o 4 1 0 408.90 422.74 6.50 o 5 1 0 55.21 56.13 1.03 o 6 1 0 5.47 6.68 0.90 o 7 1 0 83.47 77.65 1.02 o 8 1 0 0.09 0.17 0.92 o 9 1 0 0.00 0.77 0.97 o 0 2 0 4841.16 3588.25 12.17 o 3 2 0 607.01 566.13 4.94 o 4 2 0 568.34 586.31 4.75 o 5 2 0 79.81 70.29 1.08 o 6 2 0 27.78 31.46 0.97 o 7 2 0 26.77 28.60 0.92 o 8 2 0 16.62 15.75 0.97 o 9 2 0 0.08 0.96 0.97 o 1 3 0 173.35 177.16 1.54 o 2 3 0 3529.39 3222.60 30.72 o 3 3 0 0.43 0.93 0.99 o 4 3 0 3577.85 3461.16 42.00 o 5 3 0 332.72 346.54 5.36 o 6 3 0 0.45 0.68 0.95 o 7 3 0 96.23 99.98 1.03 o 8 3 0 0.17 -1.08 0.89 o 9 3 0 12.02 13.79 1.05 o 0 4 0 181.93 184.32 2.13 o 1 4 0 1681.24 1538.49 6.63 o 2 4 0 100.20 103.74 1.13 o 3 4 0 1786.45 1844.94 7.71 o 4 4 0 631.49 607.27 9.57 o 5 4 0 10.52 12.20 0.94 o 6 4 0 93.50 93.16 1.40 o 7 4 0 20.48 20.80 0.95 o 8 4 0 12.85 12.59 0.94 o 1 5 0 34.22 33.85 1.10 o 2 5 0 178.99 172.94 1.13 o 3 5 0 19.57 20.35 0.88 o 4 5 0 32.77 35.34 1.22 o 5 5 0 81.07 77.95 1.57 o 6 5 0 296.27 292.26 5.79 o 7 5 0 14.25 13.14 0.94 o 8 5 0 72.29 72.36 1.18 o 0 6 0 1871.79 1892.66 10.93 o 1 6 0 7.74 7.40 0.91 o 2 6 0 29.50 26.22 0.90 o 3 6 0 116.19 122.09 1.23 o 4 6 0 147.04 145.37 1.25 o 5 6 0 80.39 86.92 1.04 o 6 6 0 0.06 1.74 0.91 o 7 6 0 0.20 2.02 0.92 o 8 6 0 17.77 16.20 1.17 o 1 7 0 17.18 18.63 1.31 o 2 7 0 244.38 252.64 3.29 o 3 7 0 0.91 0.07 0.82 o 4 7 0 82.07 83.78 0.95 o 5 7 0 30.91 32.39 0.92 o 6 7 0 188.29 188.41 2.26 o 7 7 0 7.97 10.31 0.98 o 8 7 0 57.17 50.65 1.49 o 0 8 0 106.20 114.60 1.55 o 1 8 0 35.54 34.22 0.97 o 2 8 0 1.63 3.78 0.78 o 3 8 0 53.37 47.70 0.83 o 4 8 0 38.90 34.69 0.79 o 5 8 0 160.83 164.37 3.08 o 6 8 0 18.17 14.14 0.93 o 7 8 0 0.02 0.39 0.97 o 1 9 0 0.28 2.00 0.94 o 2 9 0 57.52 65.40 1.95 o 3 9 0 0.27 -0.38 0.81 o 4 9 0 1.51 0.09 0.78 o 5 9 0 30.64 26.91 0.84 o 6 9 0 3.56 3.00 0.88 o 7 9 0 0.49 1.00 0.94 o 0 10 0 40.30 43.75 2.34 o 1 10 0 96.99 95.93 1.03 o 2 10 0 78.26 77.22 2.69 o 3 10 0 40.72 38.44 1.71 o 4 10 0 0.47 1.13 0.81 o 5 10 0 4.01 2.01 0.84 o 6 10 0 5.53 5.33 0.88 o 1 11 0 5.48 5.48 0.76 o 2 11 0 25.91 21.48 1.03 o 3 11 0 52.06 51.61 0.95 o 4 11 0 2.96 3.24 0.78 o 5 11 0 4.17 5.28 0.84 o 0 12 0 188.44 187.08 2.01 o 1 12 0 42.20 41.56 1.75 o 2 12 0 6.49 6.12 0.82 o 3 12 0 0.01 0.66 0.80 o 4 12 0 0.01 1.46 0.87 o 1 13 0 18.90 15.31 0.80 o 2 13 0 19.47 18.42 1.08 o 3 13 0 2.51 1.72 0.85 o -9 1 1 0.16 0.50 1.02 o -8 1 1 5.01 5.72 0.97 o -7 1 1 10.50 10.63 0.95 o -6 1 1 4.99 7.60 0.96 o -5 1 1 264.95 273.70 2.00 o -4 1 1 1.87 1.25 1.02 o -3 1 1 29.23 33.84 1.24 o -2 1 1 1285.35 1240.66 12.55 o 0 1 1 821.82 751.73 15.58 o 1 1 1 76.62 74.21 1.63 o 3 1 1 2126.48 2078.66 23.21 o 4 1 1 590.51 617.11 2.81 o 5 1 1 11.30 8.56 0.84 o 6 1 1 6.54 7.85 0.90 o 7 1 1 2.27 3.00 0.85 o 8 1 1 38.49 41.17 0.96 o 9 1 1 57.17 62.47 1.09 o -9 2 1 3.17 2.59 1.06 o -8 2 1 0.06 -0.73 0.95 o -7 2 1 20.39 19.39 0.95 o -6 2 1 1.78 2.92 0.96 o -5 2 1 8.62 11.27 1.04 o -4 2 1 14.19 15.53 1.05 o -3 2 1 746.13 737.32 6.82 o -2 2 1 3417.92 3097.12 23.61 o -1 2 1 71.17 91.57 2.53 o 0 2 1 2714.95 2326.53 13.72 o 1 2 1 482.59 460.67 3.12 o 2 2 1 1807.94 1721.67 29.90 o 3 2 1 283.10 293.39 3.20 o 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0.90 o 6 4 1 950.95 940.13 14.51 o 7 4 1 6.45 6.05 0.86 o 8 4 1 2.24 1.70 0.93 o -8 5 1 15.45 19.30 1.14 o -7 5 1 48.28 43.22 1.38 o -6 5 1 41.07 39.48 1.11 o -5 5 1 13.74 11.86 0.99 o -4 5 1 0.26 0.03 0.90 o -3 5 1 38.77 49.21 0.94 o -2 5 1 103.65 107.31 1.21 o -1 5 1 1167.78 1180.11 2.87 o 0 5 1 711.01 721.75 4.24 o 1 5 1 189.37 189.27 1.26 o 2 5 1 476.64 521.78 3.37 o 3 5 1 250.05 256.65 2.11 o 4 5 1 192.51 193.12 3.41 o 5 5 1 123.37 133.43 1.49 o 6 5 1 987.32 973.40 14.83 o 7 5 1 69.93 68.90 1.01 o 8 5 1 23.70 22.66 0.97 o -8 6 1 0.86 2.65 1.20 o -7 6 1 65.55 61.87 1.30 o -6 6 1 94.91 91.34 1.13 o -5 6 1 255.66 263.47 1.85 o -4 6 1 31.22 26.83 0.88 o -3 6 1 66.49 57.57 0.95 o -2 6 1 418.71 447.39 4.13 o -1 6 1 171.41 206.09 1.12 o 0 6 1 47.59 48.42 0.92 o 1 6 1 76.27 76.81 1.32 o 2 6 1 186.69 186.02 1.87 o 3 6 1 63.81 75.83 0.93 o 4 6 1 17.61 17.68 0.87 o 5 6 1 78.72 75.23 1.82 o 6 6 1 13.09 12.01 0.91 o 7 6 1 34.09 29.64 1.17 o 8 6 1 194.38 161.01 3.47 o -8 7 1 3.71 2.22 3.25 o -7 7 1 63.10 58.29 1.16 o -6 7 1 17.91 19.29 0.98 o -5 7 1 121.39 119.28 2.93 o -4 7 1 179.94 168.16 1.18 o -3 7 1 25.25 27.30 0.85 o -2 7 1 95.26 100.19 2.01 o -1 7 1 358.27 375.48 1.64 o 0 7 1 147.26 160.73 1.11 o 1 7 1 237.54 230.70 3.42 o 2 7 1 280.23 289.61 4.32 o 3 7 1 6.98 7.27 0.82 o 4 7 1 20.47 17.81 0.84 o 5 7 1 76.00 77.15 1.66 o 6 7 1 43.87 40.08 0.94 o 7 7 1 69.14 61.96 1.02 o 8 7 1 109.12 103.71 1.54 o -7 8 1 6.15 8.92 1.02 o -6 8 1 49.06 54.22 1.14 o -5 8 1 69.99 61.66 0.98 o -4 8 1 147.30 147.30 3.63 o -3 8 1 124.81 126.68 1.30 o -2 8 1 107.92 109.99 3.27 o -1 8 1 1.14 1.58 0.77 o 0 8 1 103.34 93.63 0.95 o 1 8 1 205.66 212.51 2.89 o 2 8 1 48.02 55.89 1.53 o 3 8 1 1.15 3.66 1.54 o 4 8 1 10.48 12.42 0.83 o 5 8 1 41.36 39.17 0.91 o 6 8 1 1.01 1.83 0.89 o 7 8 1 5.59 5.73 1.23 o -7 9 1 0.61 0.37 0.95 o -6 9 1 2.77 2.22 0.92 o -5 9 1 38.08 41.30 1.13 o -4 9 1 25.76 21.29 1.33 o -3 9 1 16.06 14.62 0.78 o -2 9 1 437.15 418.70 10.94 o -1 9 1 0.78 1.60 0.80 o 0 9 1 29.54 32.95 1.05 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1960.17 18.60 o 3 1 2 136.02 128.88 1.35 o 4 1 2 1.69 2.93 0.81 o 5 1 2 100.56 95.14 1.07 o 6 1 2 6.76 7.19 0.86 o 7 1 2 2.61 2.25 0.84 o 8 1 2 8.39 9.25 0.96 o 9 1 2 11.18 11.17 0.94 o -9 2 2 2.41 2.48 1.07 o -8 2 2 5.67 5.15 1.01 o -7 2 2 35.84 37.60 1.04 o -6 2 2 87.77 83.93 1.66 o -5 2 2 4.80 8.23 1.06 o -4 2 2 77.81 71.64 1.21 o -3 2 2 192.46 200.10 1.79 o -2 2 2 430.71 392.20 2.27 o -1 2 2 167.76 152.75 1.75 o 0 2 2 29.62 43.15 5.54 o 1 2 2 12.95 15.16 2.00 o 2 2 2 6.75 12.80 1.01 o 3 2 2 769.02 748.66 8.53 o 4 2 2 810.70 853.21 9.42 o 5 2 2 6.54 10.67 0.84 o 6 2 2 54.34 55.80 0.90 o 7 2 2 0.55 1.55 0.82 o 8 2 2 3.16 3.42 0.86 o 9 2 2 9.20 11.19 0.91 o -9 3 2 16.93 17.67 1.37 o -8 3 2 2.54 4.04 1.17 o -7 3 2 199.55 202.72 4.32 o -6 3 2 210.55 204.80 4.24 o -5 3 2 64.23 69.53 1.45 o -4 3 2 112.15 127.18 1.57 o -3 3 2 263.32 288.71 1.85 o -2 3 2 2.07 2.72 1.13 o -1 3 2 2.34 2.47 1.10 o 0 3 2 531.05 468.91 3.68 o 1 3 2 2381.88 2123.97 19.32 o 2 3 2 9.61 9.17 0.89 o 3 3 2 672.58 681.32 12.36 o 4 3 2 795.49 801.45 14.15 o 5 3 2 158.15 155.66 2.58 o 6 3 2 3.20 5.20 1.08 o 7 3 2 39.58 38.28 0.90 o 8 3 2 1.07 2.14 0.88 o 9 3 2 0.35 1.88 0.89 o -8 4 2 1.98 2.50 1.33 o -7 4 2 11.22 11.30 1.17 o -6 4 2 49.79 50.32 1.22 o -5 4 2 16.45 14.40 1.13 o -4 4 2 22.03 24.85 1.23 o -3 4 2 216.20 217.39 3.80 o -2 4 2 127.98 134.50 1.69 o -1 4 2 343.18 345.81 2.31 o 0 4 2 76.22 74.55 1.04 o 1 4 2 64.80 64.02 1.13 o 2 4 2 130.24 127.31 1.34 o 3 4 2 86.23 84.46 1.63 o 4 4 2 36.12 41.30 1.19 o 5 4 2 419.99 419.92 7.81 o 6 4 2 69.50 67.38 0.99 o 7 4 2 73.74 72.50 2.26 o 8 4 2 17.52 16.36 0.89 o -8 5 2 1.94 2.50 1.24 o -7 5 2 13.58 13.99 1.12 o -6 5 2 136.69 137.07 2.66 o -5 5 2 28.00 28.58 2.23 o -4 5 2 44.80 46.45 1.16 o -3 5 2 97.61 117.42 1.78 o -2 5 2 211.11 213.09 1.55 o -1 5 2 40.62 51.35 0.95 o 0 5 2 395.82 396.78 2.20 o 1 5 2 357.34 391.35 2.83 o 2 5 2 481.24 542.51 4.36 o 3 5 2 28.69 21.59 1.21 o 4 5 2 0.26 0.80 0.82 o 5 5 2 346.11 342.41 5.40 o 6 5 2 8.97 10.38 1.00 o 7 5 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