#------------------------------------------------------------------------------ #$Date: 2010-03-05 20:15:21 +0200 (Fri, 05 Mar 2010) $ #$Revision: 1024 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224873.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_2224873_Fobs loop_ _publ_author_name 'Albayrak, \,Ci\(gdem' '\"Ozek, Arzu' 'Ko\,sar, Ba\,sak' 'Odaba\,so\(glu, Mustafa' 'B\"uy\"ukg\"ung\"or, Orhan' _publ_section_title ; (E)-2-[(4-Fluorophenyl)iminomethyl]-5-methoxyphenol ; _journal_coeditor_code BT5163 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o315 _journal_volume 66 _journal_year 2010 _space_group_IT_number 7 _symmetry_space_group_name_Hall 'P -2yc' _symmetry_space_group_name_H-M 'P 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.967 _cell_angle_gamma 90.000 _cell_length_a 13.1806 _cell_length_b 7.1785 _cell_length_c 6.4297 _exptl_crystal_F_000 256.00 _reflns_d_resolution_high 0.7683 _[local]_cod_data_source_file bt5163Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TEST STRUCTURE D:\DATA\CIGDEM1_DENE\CIGDEM1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 128.22 _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, 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 0 426.90 394.42 5.06 o 3 0 0 448.01 389.94 9.59 o 4 0 0 68.54 58.29 0.82 o 5 0 0 350.88 301.10 9.52 o 6 0 0 231.37 206.28 7.64 o 7 0 0 166.97 150.99 8.80 o 8 0 0 182.49 171.19 5.23 o 9 0 0 117.46 101.67 4.32 o 10 0 0 285.96 245.19 11.96 o 11 0 0 961.80 919.49 51.10 o 12 0 0 25.07 25.62 0.73 o 13 0 0 18.59 18.13 0.72 o 14 0 0 2.15 2.29 0.42 o 15 0 0 0.45 0.27 0.47 o 16 0 0 2.75 2.95 0.45 o 0 1 0 22.51 35.55 1.12 o 1 1 0 4.69 5.74 0.35 o 2 1 0 203.95 199.15 1.65 o 3 1 0 187.97 175.20 2.96 o 4 1 0 3.78 3.60 0.38 o 5 1 0 56.92 51.55 1.43 o 6 1 0 79.87 75.90 2.29 o 7 1 0 15.40 13.18 0.50 o 8 1 0 0.98 0.65 0.35 o 9 1 0 24.59 22.87 0.81 o 10 1 0 16.68 16.06 0.52 o 11 1 0 14.95 14.22 0.40 o 12 1 0 3.00 3.24 0.32 o 13 1 0 1.37 1.73 0.29 o 14 1 0 2.92 2.71 0.30 o 15 1 0 0.59 0.73 0.34 o 16 1 0 0.83 1.06 0.31 o 0 2 0 16441.35 16435.90 631.65 o 1 2 0 31.98 37.86 0.47 o 2 2 0 17.87 21.98 0.32 o 3 2 0 51.81 52.67 0.58 o 4 2 0 163.27 172.19 2.43 o 5 2 0 30.20 26.52 0.29 o 6 2 0 20.54 20.80 0.56 o 7 2 0 185.21 189.16 4.66 o 8 2 0 74.20 77.43 1.70 o 9 2 0 41.04 38.45 1.37 o 10 2 0 127.72 118.60 4.55 o 11 2 0 475.73 469.86 11.35 o 12 2 0 13.60 15.35 0.41 o 13 2 0 1.09 1.44 0.29 o 14 2 0 0.84 1.26 0.31 o 15 2 0 1.06 1.07 0.33 o 16 2 0 0.59 0.62 0.32 o 0 3 0 5.27 3.66 0.32 o 1 3 0 7.06 6.82 0.25 o 2 3 0 111.71 104.80 0.95 o 3 3 0 217.95 219.67 2.31 o 4 3 0 5.38 5.72 0.26 o 5 3 0 76.50 73.57 0.82 o 6 3 0 113.89 114.65 1.37 o 7 3 0 24.68 24.42 0.51 o 8 3 0 10.61 11.22 0.28 o 9 3 0 47.93 46.12 1.53 o 10 3 0 35.32 35.61 1.14 o 11 3 0 36.86 34.41 1.22 o 12 3 0 8.69 9.19 0.53 o 13 3 0 2.50 2.33 0.45 o 14 3 0 8.11 8.46 0.35 o 15 3 0 0.96 0.81 0.32 o 16 3 0 1.73 2.42 0.35 o 0 4 0 359.60 401.08 4.12 o 1 4 0 9.19 7.29 0.22 o 2 4 0 66.77 64.00 0.69 o 3 4 0 26.12 28.36 0.29 o 4 4 0 208.56 212.84 1.39 o 5 4 0 32.88 31.63 0.31 o 6 4 0 34.50 40.40 0.49 o 7 4 0 140.07 144.23 1.89 o 8 4 0 8.37 8.27 0.36 o 9 4 0 0.80 1.08 0.29 o 10 4 0 9.03 9.65 0.31 o 11 4 0 50.80 47.78 1.39 o 12 4 0 3.41 3.77 0.31 o 13 4 0 14.17 14.46 0.44 o 14 4 0 0.53 0.23 0.31 o 15 4 0 4.35 4.65 0.34 o 0 5 0 0.24 0.34 0.30 o 1 5 0 7.89 8.56 0.93 o 2 5 0 4.56 4.87 0.24 o 3 5 0 44.04 47.19 0.44 o 4 5 0 3.75 4.30 0.30 o 5 5 0 13.44 13.63 0.25 o 6 5 0 16.74 15.32 0.31 o 7 5 0 6.33 7.68 0.34 o 8 5 0 11.53 12.71 0.26 o 9 5 0 4.07 3.68 0.23 o 10 5 0 2.44 2.56 0.27 o 11 5 0 7.63 7.55 0.36 o 12 5 0 4.88 4.81 0.29 o 13 5 0 1.63 1.72 0.31 o 14 5 0 2.63 2.81 0.31 o 0 6 0 4.77 5.09 0.33 o 1 6 0 5.54 5.80 0.23 o 2 6 0 46.08 49.87 0.51 o 3 6 0 11.98 12.61 0.26 o 4 6 0 67.61 69.00 0.48 o 5 6 0 15.18 15.33 0.36 o 6 6 0 13.81 14.13 0.26 o 7 6 0 27.72 27.78 0.29 o 8 6 0 3.78 3.96 0.24 o 9 6 0 2.89 3.33 0.25 o 10 6 0 0.17 0.63 0.26 o 11 6 0 0.13 0.20 0.27 o 12 6 0 0.70 0.85 0.30 o 13 6 0 11.25 10.67 0.85 o 0 7 0 0.40 0.73 0.32 o 1 7 0 9.40 9.57 0.25 o 2 7 0 13.10 14.63 0.24 o 3 7 0 6.62 6.75 0.24 o 4 7 0 3.14 3.29 0.24 o 5 7 0 1.15 1.49 0.25 o 6 7 0 0.46 0.39 0.25 o 7 7 0 0.51 0.79 0.27 o 8 7 0 0.99 1.18 0.29 o 9 7 0 1.37 1.65 0.26 o 10 7 0 1.08 1.60 0.28 o 11 7 0 0.40 0.75 0.31 o 0 8 0 1.68 1.21 0.32 o 1 8 0 2.01 2.51 0.25 o 2 8 0 9.71 9.83 0.26 o 3 8 0 3.21 3.18 0.26 o 4 8 0 7.83 7.42 0.27 o 5 8 0 1.30 1.56 0.25 o 6 8 0 1.09 1.40 0.27 o 7 8 0 1.20 1.09 0.29 o 8 8 0 4.07 4.20 0.27 o 0 9 0 0.07 0.45 0.38 o 1 9 0 3.21 2.92 0.26 o 2 9 0 2.43 1.96 0.27 o 3 9 0 0.58 0.53 0.27 o 4 9 0 0.66 0.77 0.27 o -17 1 1 28.77 35.55 1.71 o -16 1 1 7.53 9.60 0.35 o -15 1 1 1.53 1.05 0.29 o -14 1 1 4.52 3.99 0.30 o -13 1 1 7.17 7.72 0.28 o -12 1 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79.56 2.22 o -7 2 1 99.52 102.96 3.08 o -6 2 1 29.65 31.83 0.86 o -5 2 1 245.45 241.56 4.36 o -4 2 1 26.58 24.09 0.33 o -3 2 1 93.41 93.89 0.72 o -2 2 1 55.29 52.66 0.40 o -1 2 1 1650.84 1693.66 17.88 o 0 2 1 2557.36 2507.99 17.95 o 1 2 1 1258.41 1263.38 10.87 o 2 2 1 542.86 570.92 5.33 o 3 2 1 292.16 293.22 4.17 o 4 2 1 141.84 145.95 2.62 o 5 2 1 221.09 224.71 3.45 o 6 2 1 98.45 107.33 1.87 o 7 2 1 8.06 8.59 0.29 o 8 2 1 20.13 19.66 0.47 o 9 2 1 1.56 1.83 0.27 o 10 2 1 58.34 55.22 1.56 o 11 2 1 9.04 9.88 0.33 o 12 2 1 25.84 26.15 0.55 o 13 2 1 14.71 14.61 0.50 o 14 2 1 5.70 6.54 0.33 o 15 2 1 0.55 0.66 0.32 o 16 2 1 3.23 3.65 0.35 o -16 3 1 0.48 1.06 0.34 o -15 3 1 0.04 0.30 0.30 o -14 3 1 2.22 2.23 0.28 o -13 3 1 12.05 10.57 0.28 o -12 3 1 2.76 3.03 0.27 o -11 3 1 7.30 8.67 0.39 o -10 3 1 219.27 212.89 7.14 o -9 3 1 21.04 20.96 0.66 o -8 3 1 40.22 43.00 1.23 o -7 3 1 43.58 45.41 0.72 o -6 3 1 166.88 178.13 3.11 o -5 3 1 4.71 5.68 0.23 o -4 3 1 27.93 23.82 0.27 o -3 3 1 38.61 36.46 0.31 o -2 3 1 354.62 353.63 1.13 o -1 3 1 129.45 135.69 0.72 o 0 3 1 840.30 896.01 6.59 o 1 3 1 1151.55 1210.04 9.46 o 2 3 1 131.38 135.72 0.94 o 3 3 1 127.22 133.24 0.79 o 4 3 1 287.16 313.99 1.93 o 5 3 1 78.30 93.00 0.91 o 6 3 1 8.80 8.52 0.25 o 7 3 1 9.38 10.10 0.27 o 8 3 1 0.83 0.82 0.25 o 9 3 1 12.07 12.14 0.30 o 10 3 1 15.89 16.22 0.39 o 11 3 1 135.64 135.83 3.21 o 12 3 1 15.36 14.76 0.52 o 13 3 1 1.95 2.01 0.30 o 14 3 1 1.42 1.86 0.32 o 15 3 1 8.62 9.76 0.37 o -15 4 1 0.18 0.48 0.32 o -14 4 1 0.70 0.94 0.30 o -13 4 1 1.59 1.51 0.31 o -12 4 1 35.48 34.59 1.36 o -11 4 1 114.66 115.81 3.77 o -10 4 1 12.83 13.04 0.42 o -9 4 1 68.09 70.28 1.57 o -8 4 1 22.89 22.51 0.46 o -7 4 1 28.86 30.01 0.28 o -6 4 1 8.56 9.39 0.23 o -5 4 1 36.43 36.03 0.30 o -4 4 1 2.74 2.45 0.22 o -3 4 1 26.76 25.87 0.27 o -2 4 1 10.62 9.08 0.24 o -1 4 1 590.67 629.16 3.22 o 0 4 1 660.91 673.60 2.50 o 1 4 1 238.28 244.57 1.29 o 2 4 1 168.05 174.52 1.23 o 3 4 1 94.16 94.90 0.83 o 4 4 1 62.69 66.22 0.76 o 5 4 1 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9.57 0.26 o 8 7 1 1.63 1.18 0.26 o 9 7 1 16.78 16.38 0.37 o 10 7 1 0.26 0.60 0.33 o -8 8 1 5.28 5.34 0.27 o -7 8 1 4.92 5.08 0.28 o -6 8 1 0.77 1.00 0.28 o -5 8 1 2.25 2.70 0.26 o -4 8 1 2.31 2.18 0.24 o -3 8 1 1.79 1.89 0.25 o -2 8 1 4.71 4.82 0.27 o -1 8 1 2.46 2.68 0.25 o 0 8 1 0.38 0.30 0.24 o 1 8 1 6.04 6.22 0.24 o 2 8 1 2.59 2.88 0.26 o 3 8 1 3.39 4.02 0.24 o 4 8 1 2.40 2.49 0.25 o 5 8 1 0.50 0.76 0.26 o 6 8 1 2.68 2.29 0.28 o 7 8 1 1.29 1.28 0.27 o 8 8 1 1.24 1.48 0.29 o -4 9 1 2.83 2.42 0.29 o -3 9 1 1.37 1.37 0.26 o -2 9 1 2.88 2.32 0.27 o -1 9 1 0.25 0.32 0.27 o 0 9 1 0.39 0.44 0.25 o 1 9 1 0.19 0.35 0.26 o 2 9 1 9.86 10.50 0.31 o 3 9 1 5.16 4.61 0.29 o -17 0 2 14.07 19.97 1.14 o -16 0 2 8.84 11.74 0.40 o -15 0 2 2.73 2.75 0.49 o -14 0 2 0.56 1.45 0.57 o -13 0 2 11.74 9.54 0.47 o -12 0 2 195.26 168.38 0.74 o -11 0 2 3.25 3.58 0.42 o -10 0 2 23.99 21.85 0.62 o -9 0 2 12.04 12.23 0.45 o -8 0 2 85.74 80.27 4.36 o -7 0 2 106.09 105.92 3.19 o -6 0 2 2077.49 1983.13 102.28 o -5 0 2 517.48 503.19 15.31 o -4 0 2 187.31 168.86 7.28 o -3 0 2 86.14 88.04 3.45 o -2 0 2 688.57 645.17 20.71 o -1 0 2 1678.52 1579.89 46.48 o 0 0 2 373.42 332.06 1.66 o 1 0 2 45.83 43.74 1.42 o 2 0 2 85.44 91.82 2.95 o 3 0 2 236.62 257.17 1.32 o 4 0 2 16.92 20.46 1.43 o 5 0 2 2382.83 2374.99 56.91 o 6 0 2 48.77 54.50 2.49 o 7 0 2 46.58 41.70 1.79 o 8 0 2 16.94 18.35 1.92 o 9 0 2 16.35 14.17 1.24 o 10 0 2 3.72 3.17 0.43 o 11 0 2 8.42 7.98 1.43 o 12 0 2 16.48 15.93 1.70 o 13 0 2 11.35 11.72 1.11 o 14 0 2 22.01 24.73 2.35 o 15 0 2 6.75 8.52 0.48 o -16 1 2 0.75 0.70 0.30 o -15 1 2 0.91 1.47 0.35 o -14 1 2 0.43 1.06 0.28 o -13 1 2 7.28 6.30 0.28 o -12 1 2 0.24 0.56 0.26 o -11 1 2 3.85 3.14 0.31 o -10 1 2 4.38 4.18 0.46 o -9 1 2 4.21 3.68 0.32 o -8 1 2 8.72 7.93 0.35 o -7 1 2 1.88 2.35 0.30 o -6 1 2 21.83 20.59 0.63 o -5 1 2 76.36 76.11 1.88 o -4 1 2 13.02 13.81 0.40 o -3 1 2 40.12 38.03 1.04 o -2 1 2 155.35 151.13 5.07 o -1 1 2 95.04 92.03 2.75 o 0 1 2 445.69 462.69 9.67 o 1 1 2 8.91 7.37 0.35 o 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