#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2212759.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_2212759_Fobs loop_ _publ_author_name 'Odaba\,so\(glu, Mustafa' 'B\"uy\"ukg\"ung\"or, Orhan' _publ_section_title ; 3-(4-Methylanilino)isobenzofuran-1(3H)-one ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1999 _journal_page_last o2001 _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 123.391 _cell_angle_gamma 90.000 _cell_length_a 13.2510 _cell_length_b 6.8217 _cell_length_c 16.0257 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file at2247Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TEST STRUCTURE D:\DATA\ORHANM50_DENE\ORHANM50' _shelx_refln_list_code 4 _shelx_f_calc_maximum 113.22 _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 7769.52 7508.48 130.66 o 3 0 0 77.53 87.49 2.02 o 4 0 0 772.62 840.69 11.05 o 5 0 0 429.67 427.12 6.45 o 6 0 0 78.74 85.99 2.89 o 7 0 0 83.09 87.32 1.60 o 8 0 0 90.67 94.42 2.07 o 9 0 0 1.91 1.29 1.19 o 10 0 0 82.91 90.75 1.77 o 11 0 0 102.92 103.93 1.61 o 12 0 0 15.90 15.39 1.35 o 13 0 0 6.84 12.03 1.68 o 1 1 0 3611.89 3602.68 76.95 o 2 1 0 257.08 236.86 5.53 o 3 1 0 383.25 370.46 8.90 o 4 1 0 172.55 157.15 3.02 o 5 1 0 135.86 152.97 4.27 o 6 1 0 14.98 19.24 0.90 o 7 1 0 46.81 48.27 1.02 o 8 1 0 94.70 99.32 1.16 o 9 1 0 130.88 125.06 1.63 o 10 1 0 149.68 145.57 1.27 o 11 1 0 114.67 116.61 2.47 o 12 1 0 8.26 8.66 0.95 o 13 1 0 1.21 2.54 1.10 o 2 2 0 792.88 838.91 21.90 o 3 2 0 54.19 57.92 1.68 o 4 2 0 1448.82 1525.88 33.34 o 5 2 0 70.02 75.65 1.75 o 6 2 0 148.36 153.72 2.93 o 7 2 0 6.40 6.11 0.80 o 8 2 0 6.40 6.00 0.87 o 9 2 0 14.24 12.56 0.94 o 10 2 0 48.94 51.45 2.40 o 11 2 0 105.91 107.80 1.62 o 12 2 0 4.61 7.02 1.02 o 13 2 0 2.81 2.21 1.02 o 1 3 0 22.95 26.49 0.82 o 2 3 0 346.40 367.45 6.51 o 3 3 0 1.69 3.61 0.82 o 4 3 0 123.68 119.48 2.93 o 5 3 0 108.71 130.90 3.19 o 6 3 0 0.00 0.38 0.76 o 7 3 0 0.20 0.20 0.81 o 8 3 0 6.39 8.04 0.87 o 9 3 0 178.25 178.96 3.55 o 10 3 0 51.00 48.90 1.40 o 11 3 0 6.06 6.90 0.99 o 12 3 0 2.29 2.18 1.06 o 0 4 0 2142.30 2321.30 74.68 o 1 4 0 1352.15 1429.91 27.24 o 2 4 0 718.62 777.80 13.56 o 3 4 0 245.14 253.47 6.55 o 4 4 0 132.09 141.00 3.44 o 5 4 0 0.87 2.34 0.75 o 6 4 0 50.50 55.02 1.29 o 7 4 0 30.49 30.92 0.87 o 8 4 0 1.47 2.47 0.83 o 9 4 0 3.16 4.69 0.84 o 10 4 0 37.06 36.97 1.67 o 11 4 0 7.89 7.97 0.93 o 12 4 0 1.32 1.93 1.10 o 1 5 0 64.74 66.03 1.23 o 2 5 0 139.61 142.52 3.01 o 3 5 0 9.31 8.95 0.75 o 4 5 0 29.11 30.43 0.83 o 5 5 0 5.48 6.29 0.77 o 6 5 0 0.35 1.64 0.78 o 7 5 0 0.01 -0.30 0.86 o 8 5 0 0.88 0.32 0.95 o 9 5 0 69.86 70.30 1.60 o 10 5 0 5.05 5.38 1.04 o 0 6 0 0.66 2.07 1.08 o 1 6 0 388.20 396.69 8.75 o 2 6 0 2.69 3.53 0.72 o 3 6 0 9.17 11.10 0.80 o 4 6 0 1.83 4.34 0.86 o 5 6 0 3.38 3.80 0.81 o 6 6 0 8.12 8.97 0.80 o 7 6 0 37.83 38.52 0.99 o 8 6 0 3.65 4.46 0.90 o 9 6 0 0.14 0.89 0.93 o 1 7 0 0.40 0.97 0.73 o 2 7 0 2.50 2.64 0.74 o 3 7 0 5.80 6.04 0.78 o 4 7 0 6.97 7.86 0.79 o 5 7 0 4.89 5.86 0.84 o 6 7 0 4.11 4.07 0.88 o 7 7 0 0.79 0.77 0.96 o 0 8 0 24.04 18.67 1.26 o 1 8 0 2.22 2.69 0.76 o 2 8 0 0.17 0.61 0.87 o 3 8 0 0.65 0.47 0.83 o 4 8 0 2.14 2.42 0.91 o -13 1 1 1.85 2.39 0.98 o -12 1 1 7.27 7.59 1.03 o -11 1 1 5.96 8.34 1.01 o -10 1 1 15.38 15.31 0.95 o -9 1 1 2.36 3.17 0.91 o -8 1 1 128.90 130.84 2.20 o -7 1 1 1.12 2.32 0.89 o -6 1 1 0.77 0.90 0.82 o -5 1 1 79.78 80.51 1.42 o -4 1 1 105.27 103.67 1.92 o -3 1 1 53.67 54.97 1.57 o -2 1 1 1634.66 1504.16 31.11 o -1 1 1 798.57 705.98 15.32 o 0 1 1 34.91 39.30 1.24 o 1 1 1 4.10 3.98 1.07 o 2 1 1 105.24 98.38 2.31 o 3 1 1 118.80 112.26 2.72 o 4 1 1 9.30 9.18 0.83 o 5 1 1 2.02 2.56 0.79 o 6 1 1 201.32 211.73 6.07 o 7 1 1 164.00 165.92 5.42 o 8 1 1 36.90 36.68 1.11 o 9 1 1 29.97 31.64 1.17 o 10 1 1 58.59 62.29 1.12 o 11 1 1 37.09 36.36 1.08 o 12 1 1 2.75 3.18 0.97 o 13 1 1 0.76 2.07 1.10 o -13 2 1 12.91 9.66 1.09 o -12 2 1 0.01 0.95 1.02 o -11 2 1 12.20 10.21 0.97 o -10 2 1 2.40 2.85 0.86 o -9 2 1 101.45 97.97 3.28 o -8 2 1 68.73 69.99 1.75 o -7 2 1 3.96 4.31 0.79 o -6 2 1 306.81 332.88 8.26 o -5 2 1 87.80 101.33 2.50 o -4 2 1 555.11 562.64 13.66 o -3 2 1 16.91 16.32 0.79 o -2 2 1 264.57 268.02 5.50 o -1 2 1 3126.10 3125.98 74.92 o 0 2 1 1943.59 1902.61 42.75 o 1 2 1 0.02 5.55 1.84 o 2 2 1 2435.83 2450.63 58.17 o 3 2 1 0.43 0.62 0.80 o 4 2 1 44.79 51.30 1.69 o 5 2 1 2.41 2.75 0.77 o 6 2 1 38.73 39.63 1.12 o 7 2 1 12.40 9.42 0.82 o 8 2 1 0.38 0.83 0.81 o 9 2 1 111.04 111.71 2.34 o 10 2 1 20.06 20.16 1.23 o 11 2 1 4.39 6.21 1.09 o 12 2 1 6.56 8.30 1.13 o -13 3 1 0.34 0.50 1.11 o -12 3 1 10.72 8.29 0.98 o -11 3 1 0.20 0.99 0.96 o -10 3 1 18.45 16.99 0.91 o -9 3 1 20.30 21.33 0.89 o -8 3 1 45.13 46.64 0.89 o -7 3 1 63.95 66.06 1.26 o -6 3 1 46.87 56.85 1.07 o -5 3 1 0.68 1.80 0.72 o -4 3 1 1019.03 1065.85 25.00 o -3 3 1 526.33 540.23 12.68 o -2 3 1 0.22 0.23 0.67 o -1 3 1 179.00 169.99 3.80 o 0 3 1 38.40 44.52 0.87 o 1 3 1 5.77 6.19 0.74 o 2 3 1 63.64 73.30 1.60 o 3 3 1 206.15 237.53 5.20 o 4 3 1 131.14 153.46 2.85 o 5 3 1 15.86 15.60 0.85 o 6 3 1 27.83 28.20 1.09 o 7 3 1 3.51 2.14 0.81 o 8 3 1 20.73 19.89 0.85 o 9 3 1 5.89 5.61 0.85 o 10 3 1 0.01 1.02 0.86 o 11 3 1 0.70 0.81 1.01 o 12 3 1 2.39 3.39 1.17 o -12 4 1 4.10 2.75 1.03 o -11 4 1 33.85 33.31 1.31 o -10 4 1 6.46 6.01 0.85 o -9 4 1 25.27 24.42 1.22 o -8 4 1 5.92 4.84 0.78 o -7 4 1 13.50 15.30 0.84 o 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2.72 0.81 o 7 2 2 54.20 55.00 1.97 o 8 2 2 0.46 -0.25 0.86 o 9 2 2 1.46 1.76 0.95 o 10 2 2 1.01 1.59 0.99 o 11 2 2 1.51 2.59 1.00 o 12 2 2 1.44 2.08 1.08 o -13 3 2 1.23 0.37 1.07 o -12 3 2 0.14 0.24 0.96 o -11 3 2 8.29 7.38 0.91 o -10 3 2 40.25 40.64 0.91 o -9 3 2 23.66 23.70 0.88 o -8 3 2 73.95 76.22 2.06 o -7 3 2 291.86 298.89 7.29 o -6 3 2 34.88 36.33 1.24 o -5 3 2 13.11 12.63 0.70 o -4 3 2 36.54 37.42 0.82 o -3 3 2 11.74 9.87 0.68 o -2 3 2 61.55 67.36 1.82 o -1 3 2 434.19 480.26 8.92 o 0 3 2 1216.23 1348.56 32.76 o 1 3 2 308.06 329.55 7.16 o 2 3 2 174.46 193.21 5.32 o 3 3 2 1.71 3.00 0.79 o 4 3 2 0.29 -0.22 0.82 o 5 3 2 1.40 0.39 0.75 o 6 3 2 1.88 2.16 0.77 o 7 3 2 68.16 68.26 1.78 o 8 3 2 130.01 131.73 4.58 o 9 3 2 130.42 125.92 5.02 o 10 3 2 20.40 21.22 0.93 o 11 3 2 11.37 10.89 1.09 o -12 4 2 32.94 31.69 1.65 o -11 4 2 10.97 10.19 0.89 o -10 4 2 32.96 34.02 1.03 o -9 4 2 2.20 2.63 0.85 o -8 4 2 12.43 14.40 0.83 o -7 4 2 67.96 77.16 2.19 o -6 4 2 222.80 232.77 6.35 o -5 4 2 1.49 3.07 0.72 o -4 4 2 126.56 119.01 3.05 o -3 4 2 273.56 278.29 5.38 o -2 4 2 96.32 101.13 1.49 o -1 4 2 201.19 200.21 3.28 o 0 4 2 985.89 1033.18 19.20 o 1 4 2 734.54 786.59 16.56 o 2 4 2 17.41 19.04 0.82 o 3 4 2 121.00 123.83 3.29 o 4 4 2 102.64 105.45 3.38 o 5 4 2 30.25 32.62 1.16 o 6 4 2 58.58 61.12 2.24 o 7 4 2 74.22 70.14 1.99 o 8 4 2 23.82 25.54 1.08 o 9 4 2 2.46 1.59 0.88 o 10 4 2 4.42 4.47 0.96 o 11 4 2 1.65 2.06 1.05 o -11 5 2 14.06 14.75 0.98 o -10 5 2 13.50 13.22 0.89 o -9 5 2 2.81 5.21 0.92 o -8 5 2 1.78 1.77 0.89 o -7 5 2 20.12 19.45 0.91 o -6 5 2 17.07 17.16 0.75 o -5 5 2 43.76 46.54 1.30 o -4 5 2 0.97 1.10 0.74 o -3 5 2 37.11 38.99 0.95 o -2 5 2 71.24 68.27 1.88 o -1 5 2 241.69 248.13 5.42 o 0 5 2 143.83 154.02 3.56 o 1 5 2 13.56 15.72 0.81 o 2 5 2 6.06 6.41 0.80 o 3 5 2 2.63 2.85 0.75 o 4 5 2 12.26 14.70 0.84 o 5 5 2 24.27 23.33 0.86 o 6 5 2 6.36 7.82 0.85 o 7 5 2 24.06 22.68 1.62 o 8 5 2 136.55 131.84 3.91 o 9 5 2 14.43 15.95 1.02 o -10 6 2 0.45 1.35 1.06 o -9 6 2 1.65 -0.12 0.94 o -8 6 2 17.93 21.13 1.02 o -7 6 2 7.49 8.29 0.86 o -6 6 2 14.33 17.71 0.80 o -5 6 2 14.54 14.04 0.84 o -4 6 2 63.87 61.80 1.26 o -3 6 2 38.50 40.15 1.44 o -2 6 2 49.03 51.31 1.26 o -1 6 2 75.97 73.80 1.61 o 0 6 2 510.24 508.34 12.07 o 1 6 2 49.81 49.40 0.97 o 2 6 2 17.16 15.77 0.83 o 3 6 2 0.00 0.00 0.81 o 4 6 2 34.17 32.67 0.85 o 5 6 2 0.73 0.37 0.85 o 6 6 2 0.10 -0.70 0.87 o 7 6 2 1.74 0.66 0.94 o 8 6 2 0.02 0.69 0.94 o -8 7 2 5.14 5.03 0.95 o -7 7 2 0.61 0.24 0.82 o -6 7 2 0.46 1.11 0.88 o -5 7 2 3.34 3.48 0.83 o -4 7 2 11.17 9.25 0.78 o -3 7 2 3.18 2.32 0.73 o -2 7 2 0.74 1.42 0.73 o -1 7 2 50.59 44.24 1.02 o 0 7 2 0.10 1.09 0.74 o 1 7 2 10.00 10.15 0.98 o 2 7 2 14.17 14.49 0.83 o 3 7 2 13.19 11.70 0.88 o 4 7 2 0.03 1.04 0.83 o 5 7 2 25.85 22.90 1.08 o 6 7 2 10.04 8.73 0.98 o -4 8 2 0.11 1.40 0.86 o -3 8 2 0.51 0.83 0.84 o -2 8 2 4.62 3.20 0.81 o -1 8 2 78.02 64.85 2.37 o 0 8 2 40.60 31.66 1.27 o 1 8 2 21.73 17.21 1.15 o 2 8 2 2.44 1.79 0.81 o 3 8 2 6.41 5.26 0.83 o -14 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