#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/17/2211703.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_2211703_Fobs loop_ _publ_author_name 'B\"uy\"ukg\"ung\"or, Orhan' 'Odaba\,so\(glu, Mustafa' _publ_section_title ; 3-(4-Iodoanilino)isobenzofuran-1(3H)-one ; _journal_coeditor_code AT2177 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o25 _journal_page_last o27 _journal_volume 63 _journal_year 2007 _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 120.207 _cell_angle_gamma 90.000 _cell_length_a 24.0167 _cell_length_b 6.9536 _cell_length_c 26.9244 _exptl_crystal_F_000 2040.00 _reflns_d_resolution_high 0.8111 _[local]_cod_data_source_file at2177Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TEST STRUCTURE D:\DATA\ORHANM16_DENE\ORHANM16' _shelx_refln_list_code 4 _shelx_f_calc_maximum 572.72 _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 2 0 0 0.43 -14.20 118.71 o 3 0 0 185995.81 205645.70 710.16 o 4 0 0 5.68 -115.91 84.51 o 5 0 0 4.56 5.75 76.56 o 7 0 0 8.89 -47.14 82.22 o 8 0 0 12.04 9.72 65.37 o 9 0 0 188120.58 198204.95 623.50 o 10 0 0 5.23 -96.45 61.72 o 11 0 0 6.78 -14.51 59.12 o 12 0 0 77683.88 82558.07 425.27 o 13 0 0 4.07 -63.93 60.83 o 14 0 0 20.38 -16.16 59.60 o 15 0 0 46157.67 47797.61 369.03 o 16 0 0 4.03 82.67 63.22 o 17 0 0 13.45 -30.72 61.80 o 18 0 0 31417.35 33773.93 384.68 o 19 0 0 31.36 87.03 69.28 o 20 0 0 14.61 -2.91 66.40 o 21 0 0 21772.65 23438.69 311.26 o 22 0 0 5.44 34.64 75.29 o 23 0 0 21.92 59.17 73.98 o 24 0 0 7711.77 7707.02 202.46 o 25 0 0 15.19 8.06 80.29 o 1 1 0 31.72 44.80 61.10 o 2 1 0 15.31 7.42 59.26 o 3 1 0 25770.95 31145.57 268.98 o 4 1 0 29.98 51.58 57.71 o 5 1 0 14.18 93.64 56.53 o 6 1 0 339.59 282.72 48.10 o 7 1 0 26.20 48.60 46.41 o 8 1 0 36.71 42.96 42.26 o 9 1 0 26068.22 32056.52 316.65 o 10 1 0 33.58 58.81 49.46 o 11 1 0 7.35 15.00 49.87 o 12 1 0 701.37 888.11 42.07 o 13 1 0 17.95 7.19 42.73 o 14 1 0 0.57 15.65 42.40 o 15 1 0 2847.22 3617.05 49.58 o 16 1 0 17.10 55.37 42.37 o 17 1 0 25.32 13.89 46.92 o 18 1 0 4149.12 4386.43 71.72 o 19 1 0 15.21 -7.13 44.64 o 20 1 0 1.90 16.37 49.79 o 21 1 0 915.94 1252.90 52.91 o 22 1 0 12.63 -29.41 52.15 o 23 1 0 3.47 53.37 52.35 o 24 1 0 570.66 675.69 59.79 o 25 1 0 9.42 1.24 60.36 o 1 2 0 144.45 25.94 61.64 o 2 2 0 149.88 90.36 46.73 o 3 2 0 149107.45 170216.69 1038.04 o 4 2 0 195.52 94.82 47.60 o 5 2 0 252.43 268.67 47.77 o 6 2 0 77904.99 81610.05 743.48 o 7 2 0 100.90 57.52 47.94 o 8 2 0 181.02 198.50 47.48 o 9 2 0 41333.43 44722.31 962.83 o 10 2 0 70.00 24.51 44.75 o 11 2 0 171.15 70.88 56.52 o 12 2 0 49955.93 55399.13 1031.73 o 13 2 0 62.94 12.98 49.25 o 14 2 0 102.68 172.32 51.45 o 15 2 0 8044.59 8296.69 174.03 o 16 2 0 22.11 -62.77 45.24 o 17 2 0 85.57 109.18 49.75 o 18 2 0 16100.83 17783.21 347.06 o 19 2 0 10.38 -13.57 54.44 o 20 2 0 42.47 77.89 49.68 o 21 2 0 8464.08 8821.87 191.41 o 22 2 0 3.12 0.35 55.28 o 23 2 0 45.20 15.50 59.06 o 24 2 0 2937.70 2812.36 67.41 o 1 3 0 388.10 427.05 41.73 o 2 3 0 276.04 231.40 45.03 o 3 3 0 5568.38 7461.80 68.95 o 4 3 0 567.74 607.41 41.55 o 5 3 0 10.70 36.45 44.10 o 6 3 0 2597.90 3245.04 47.10 o 7 3 0 110.99 163.31 41.90 o 8 3 0 133.79 153.99 43.73 o 9 3 0 3019.64 3398.59 76.87 o 10 3 0 55.15 128.61 44.64 o 11 3 0 142.85 116.80 52.37 o 12 3 0 663.15 779.19 53.54 o 13 3 0 29.23 80.20 46.85 o 14 3 0 46.81 2.41 48.11 o 15 3 0 209.67 133.50 56.65 o 16 3 0 0.20 66.18 46.31 o 17 3 0 78.91 115.23 47.31 o 18 3 0 3526.85 3663.54 109.41 o 19 3 0 14.53 24.83 49.25 o 20 3 0 33.73 47.71 57.15 o 21 3 0 6.68 -3.80 53.27 o 22 3 0 14.51 11.93 55.40 o 23 3 0 4.71 22.23 58.36 o 0 4 0 46812.82 47658.61 130.11 o 1 4 0 74.17 155.56 44.45 o 2 4 0 36.95 182.17 43.37 o 3 4 0 685.83 662.54 50.60 o 4 4 0 172.23 228.27 49.28 o 5 4 0 189.66 266.96 41.44 o 6 4 0 1555.77 1325.18 47.30 o 7 4 0 281.75 217.77 41.50 o 8 4 0 254.41 318.89 42.83 o 9 4 0 561.69 367.79 50.86 o 10 4 0 185.57 238.23 56.71 o 11 4 0 227.20 250.27 56.78 o 12 4 0 3702.15 3829.15 97.83 o 13 4 0 94.52 124.96 47.11 o 14 4 0 81.75 53.39 46.85 o 15 4 0 4.06 24.88 48.13 o 16 4 0 81.79 45.96 49.17 o 17 4 0 100.88 147.14 52.54 o 18 4 0 921.49 861.67 55.24 o 19 4 0 33.11 39.13 52.20 o 20 4 0 44.12 133.34 55.22 o 21 4 0 601.34 495.47 60.52 o 22 4 0 21.79 61.86 58.70 o 1 5 0 357.99 447.75 46.32 o 2 5 0 31.50 131.47 47.63 o 3 5 0 1335.52 1797.72 46.77 o 4 5 0 183.77 299.73 48.15 o 5 5 0 9.37 -8.70 48.00 o 6 5 0 268.66 384.51 50.52 o 7 5 0 28.22 78.93 54.70 o 8 5 0 91.38 72.66 51.64 o 9 5 0 177.67 124.88 53.73 o 10 5 0 23.51 100.98 48.44 o 11 5 0 55.20 101.58 52.75 o 12 5 0 85.52 84.63 46.59 o 13 5 0 2.08 -26.07 46.08 o 14 5 0 53.70 19.40 47.58 o 15 5 0 1.11 40.95 48.67 o 16 5 0 0.14 43.45 49.45 o 17 5 0 31.49 58.68 50.23 o 18 5 0 128.48 93.70 52.66 o 19 5 0 0.37 -15.88 56.55 o 20 5 0 27.30 -17.71 61.40 o 0 6 0 2824.53 1255.94 57.84 o 1 6 0 36.76 72.57 38.86 o 2 6 0 52.00 8.18 39.91 o 3 6 0 2287.77 3137.63 50.46 o 4 6 0 10.75 112.78 44.17 o 5 6 0 3.96 76.64 46.27 o 6 6 0 0.19 -30.00 42.10 o 7 6 0 48.24 96.96 42.31 o 8 6 0 39.95 139.49 48.57 o 9 6 0 49.33 160.31 49.05 o 10 6 0 27.95 76.30 51.39 o 11 6 0 29.84 41.04 55.09 o 12 6 0 24.03 26.90 63.63 o 13 6 0 26.42 141.51 58.95 o 14 6 0 12.71 109.19 55.40 o 15 6 0 45.15 83.65 60.28 o 16 6 0 2.12 2.58 57.56 o 17 6 0 9.78 -6.38 59.74 o 18 6 0 0.08 64.56 74.80 o 1 7 0 52.16 154.99 43.47 o 2 7 0 0.68 -4.29 43.38 o 3 7 0 100.64 136.05 45.17 o 4 7 0 28.66 18.20 42.85 o 5 7 0 19.45 15.82 44.47 o 6 7 0 21.72 -3.16 45.62 o 7 7 0 0.13 63.40 45.46 o 8 7 0 23.59 6.91 45.94 o 9 7 0 20.93 1.81 46.00 o 10 7 0 0.09 27.24 47.77 o 11 7 0 5.40 -17.22 56.35 o 12 7 0 65.30 11.70 81.05 o 13 7 0 1.06 -29.62 67.62 o 14 7 0 2.91 -2.31 64.44 o 0 8 0 61.53 40.68 69.53 o 1 8 0 28.99 -27.28 46.36 o 2 8 0 55.42 -3.39 49.71 o 3 8 0 287.03 325.36 48.81 o 4 8 0 0.30 33.69 47.29 o 5 8 0 1.39 -7.05 48.11 o 6 8 0 3.80 -16.05 52.89 o 7 8 0 16.66 37.71 51.54 o 8 8 0 8.27 -24.34 51.35 o 9 8 0 8.92 84.53 107.79 o -25 1 1 27.32 23.71 59.48 o -24 1 1 6.76 -14.22 51.66 o -23 1 1 18.34 41.32 52.68 o -22 1 1 82.53 106.19 50.54 o -21 1 1 0.06 18.47 46.82 o -20 1 1 13.71 18.19 45.05 o -19 1 1 0.97 29.97 43.18 o -18 1 1 36.92 4.67 42.10 o -17 1 1 318.05 348.83 42.90 o -16 1 1 353.47 331.65 44.71 o -15 1 1 0.88 22.50 40.49 o -14 1 1 4.84 12.21 41.92 o -13 1 1 335.10 260.11 41.76 o -12 1 1 0.10 49.75 39.30 o -11 1 1 13.81 48.11 41.49 o -10 1 1 2511.43 2100.75 49.73 o -9 1 1 59.39 36.72 41.26 o -8 1 1 47.75 34.35 41.45 o -7 1 1 2605.70 2303.06 62.94 o -6 1 1 68.18 76.76 57.34 o -5 1 1 977.65 761.69 62.98 o -4 1 1 8415.02 7411.50 91.54 o -3 1 1 74.90 37.39 64.12 o -2 1 1 301.18 107.53 66.10 o -1 1 1 4726.68 4095.69 95.50 o 0 1 1 7.59 81.99 66.05 o 1 1 1 30.33 1.86 62.86 o 2 1 1 636.47 537.33 62.85 o 3 1 1 0.33 73.49 64.10 o 4 1 1 806.01 913.89 129.63 o 5 1 1 1108.82 1036.17 57.33 o 6 1 1 29.63 55.22 45.75 o 7 1 1 45.38 116.27 43.68 o 8 1 1 3642.68 3526.93 52.12 o 9 1 1 61.88 46.97 42.71 o 10 1 1 646.76 519.92 40.86 o 11 1 1 3073.56 2690.40 47.06 o 12 1 1 61.58 -14.07 46.95 o 13 1 1 124.77 78.41 49.74 o 14 1 1 2039.95 1895.81 46.31 o 15 1 1 56.96 31.96 42.35 o 16 1 1 357.26 272.67 45.00 o 17 1 1 1058.74 937.06 44.89 o 18 1 1 12.02 -14.19 45.26 o 19 1 1 4.95 12.77 45.80 o 20 1 1 375.38 382.68 51.34 o 21 1 1 8.94 10.91 51.39 o 22 1 1 4.84 3.23 52.58 o 23 1 1 122.58 100.37 52.88 o 24 1 1 0.15 -21.23 58.05 o -25 2 1 152.31 159.83 60.84 o -24 2 1 4.55 7.15 57.81 o -23 2 1 606.20 531.19 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481.58 556.74 52.40 o 20 4 1 268.46 213.73 54.88 o 21 4 1 0.02 39.91 56.07 o 22 4 1 218.22 257.13 58.46 o -21 5 1 0.77 -10.89 56.62 o -20 5 1 16.01 10.66 54.67 o -19 5 1 8.99 -6.76 54.99 o -18 5 1 7.99 -9.55 52.18 o -17 5 1 71.83 92.29 50.04 o -16 5 1 0.53 -9.72 53.63 o -15 5 1 5.37 -8.27 48.34 o -14 5 1 13.27 36.62 47.57 o -13 5 1 288.32 380.10 47.61 o -12 5 1 7.19 5.81 46.24 o -11 5 1 119.39 171.49 46.21 o -10 5 1 467.94 657.63 46.81 o -9 5 1 3.48 111.41 47.57 o -8 5 1 9.54 93.26 45.73 o -7 5 1 377.78 642.50 42.72 o -6 5 1 5.84 -11.84 42.64 o -5 5 1 590.06 925.64 49.17 o -4 5 1 2746.00 3117.58 51.00 o -3 5 1 13.16 -2.97 39.21 o -2 5 1 671.96 911.72 39.94 o -1 5 1 987.14 1009.34 39.16 o 0 5 1 5.13 42.53 37.78 o 1 5 1 133.23 95.02 37.39 o 2 5 1 253.74 317.33 39.73 o 3 5 1 2.41 31.44 37.16 o 4 5 1 934.77 1157.50 41.78 o 5 5 1 1.84 -9.79 40.12 o 6 5 1 3.02 118.43 48.89 o 7 5 1 60.98 55.55 47.32 o 8 5 1 874.80 911.65 52.19 o 9 5 1 18.18 40.16 55.10 o 10 5 1 131.76 183.89 60.03 o 11 5 1 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