#------------------------------------------------------------------------------ #$Date: 2010-03-05 20:15:21 +0200 (Fri, 05 Mar 2010) $ #$Revision: 1024 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2225034.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_2225034_Fobs loop_ _publ_author_name 'Ko\,sar, Ba\,sak' '\"Ozek, Arzu' 'Albayrak, \,Ci\(gdem' 'B\"uy\"ukg\"ung\"or, Orhan' _publ_section_title ; (E)-4-Methoxy-2-(p-tolyliminomethyl)phenol ; _journal_coeditor_code IS2517 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o469 _journal_volume 66 _journal_year 2010 _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 92.859 _cell_angle_gamma 90.000 _cell_length_a 21.1680 _cell_length_b 4.7844 _cell_length_c 12.2759 _exptl_crystal_F_000 512.00 _reflns_d_resolution_high 0.7889 _[local]_cod_data_source_file is2517Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TEST STRUCTURE D:\DATA\CIGDEM2_DENE\CIGDEM2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 147.60 _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 4152.57 4372.17 86.02 o 3 0 0 67.17 70.77 1.34 o 4 0 0 1875.60 1922.33 20.30 o 5 0 0 434.62 435.79 5.93 o 6 0 0 300.81 271.11 3.46 o 7 0 0 23.66 27.53 0.68 o 8 0 0 93.81 93.10 0.90 o 9 0 0 285.30 290.67 3.73 o 10 0 0 3.94 0.91 0.53 o 11 0 0 1.58 0.34 0.47 o 12 0 0 83.15 89.88 2.12 o 13 0 0 55.20 43.89 1.29 o 14 0 0 58.57 54.38 1.53 o 15 0 0 0.12 0.66 0.53 o 16 0 0 14.01 11.87 0.57 o 17 0 0 3.11 3.41 0.55 o 18 0 0 113.75 107.48 4.45 o 19 0 0 74.51 80.27 2.26 o 20 0 0 23.89 20.53 1.16 o 21 0 0 1.52 2.00 0.55 o 22 0 0 0.03 -0.74 0.75 o 23 0 0 999.04 1012.12 67.59 o 24 0 0 21.49 23.63 2.07 o 25 0 0 187.68 169.61 14.75 o 26 0 0 6.83 6.07 0.67 o 1 1 0 118.93 128.15 1.10 o 2 1 0 144.17 120.13 1.99 o 3 1 0 3636.55 3351.97 27.71 o 4 1 0 21784.80 18152.28 45.96 o 5 1 0 2283.80 2253.70 23.36 o 6 1 0 1976.35 2038.01 9.80 o 7 1 0 33.01 32.76 0.56 o 8 1 0 110.40 128.11 1.10 o 9 1 0 41.03 37.41 0.49 o 10 1 0 3.15 4.36 0.39 o 11 1 0 6.06 3.31 0.41 o 12 1 0 69.06 64.76 0.61 o 13 1 0 5.76 6.79 0.37 o 14 1 0 48.29 49.73 0.63 o 15 1 0 6.40 9.14 0.40 o 16 1 0 64.85 62.60 0.98 o 17 1 0 2.51 3.72 0.42 o 18 1 0 53.17 55.02 1.05 o 19 1 0 547.94 549.17 15.09 o 20 1 0 9.92 11.44 0.73 o 21 1 0 34.65 35.87 1.06 o 22 1 0 34.05 32.21 1.05 o 23 1 0 0.11 1.00 0.48 o 24 1 0 5.15 6.03 0.48 o 25 1 0 1.47 2.65 0.47 o 26 1 0 1.60 2.27 0.52 o 0 2 0 289.94 288.90 1.63 o 1 2 0 158.71 154.81 1.28 o 2 2 0 28.17 39.93 0.54 o 3 2 0 1.88 1.39 0.45 o 4 2 0 80.39 70.44 0.65 o 5 2 0 67.85 54.60 0.62 o 6 2 0 78.96 60.77 0.59 o 7 2 0 1534.32 1547.69 14.32 o 8 2 0 824.47 797.44 9.56 o 9 2 0 862.75 839.78 9.04 o 10 2 0 453.05 452.38 4.86 o 11 2 0 42.72 44.84 0.57 o 12 2 0 107.70 123.02 1.29 o 13 2 0 1.86 1.99 0.43 o 14 2 0 47.91 40.53 0.43 o 15 2 0 193.30 193.60 3.03 o 16 2 0 120.00 122.08 1.54 o 17 2 0 10.66 10.72 0.41 o 18 2 0 11.42 10.32 0.45 o 19 2 0 16.49 14.36 0.49 o 20 2 0 11.75 11.15 0.52 o 21 2 0 0.48 0.33 0.43 o 22 2 0 0.06 0.21 0.47 o 23 2 0 0.46 0.62 0.43 o 24 2 0 0.01 0.89 0.54 o 25 2 0 4.28 4.92 0.54 o 1 3 0 0.06 0.02 0.46 o 2 3 0 154.32 161.24 1.03 o 3 3 0 348.37 342.92 1.95 o 4 3 0 18.47 18.67 0.54 o 5 3 0 0.52 0.73 0.43 o 6 3 0 0.03 0.97 0.48 o 7 3 0 1.75 1.82 0.46 o 8 3 0 27.40 27.13 0.56 o 9 3 0 42.07 41.21 0.60 o 10 3 0 22.59 24.76 0.53 o 11 3 0 361.81 360.07 4.69 o 12 3 0 280.33 281.92 3.30 o 13 3 0 106.20 107.21 1.86 o 14 3 0 23.34 21.09 0.46 o 15 3 0 0.34 1.04 0.44 o 16 3 0 18.00 20.44 0.55 o 17 3 0 7.14 8.42 0.57 o 18 3 0 1.87 1.80 0.46 o 19 3 0 15.99 15.30 0.64 o 20 3 0 12.39 14.88 0.66 o 21 3 0 11.51 12.42 0.70 o 22 3 0 1.72 1.89 0.52 o 23 3 0 2.60 5.24 0.59 o 0 4 0 160.39 166.44 2.93 o 1 4 0 32.10 27.77 0.56 o 2 4 0 77.54 73.18 0.66 o 3 4 0 4.86 3.12 0.50 o 4 4 0 31.57 29.65 0.52 o 5 4 0 10.35 9.26 0.44 o 6 4 0 0.46 0.39 0.44 o 7 4 0 42.90 45.05 0.53 o 8 4 0 34.17 34.89 0.54 o 9 4 0 8.08 6.41 0.44 o 10 4 0 0.20 0.54 0.47 o 11 4 0 8.41 8.00 0.45 o 12 4 0 29.07 31.05 0.67 o 13 4 0 22.52 23.64 0.52 o 14 4 0 32.13 29.07 0.70 o 15 4 0 3.93 4.21 0.50 o 16 4 0 11.44 12.58 0.54 o 17 4 0 32.50 28.79 0.81 o 18 4 0 0.80 0.22 0.55 o 19 4 0 12.14 18.60 1.10 o 20 4 0 0.64 0.73 0.68 o 1 5 0 1.04 1.63 0.56 o 2 5 0 0.07 0.39 0.50 o 3 5 0 0.02 0.35 0.55 o 4 5 0 0.22 0.87 0.47 o 5 5 0 18.02 18.49 0.52 o 6 5 0 43.71 42.53 0.74 o 7 5 0 47.76 45.70 1.11 o 8 5 0 15.86 14.16 0.52 o 9 5 0 40.44 38.76 1.12 o 10 5 0 6.49 6.42 0.54 o 11 5 0 0.00 0.32 0.52 o 12 5 0 2.90 3.73 0.50 o 13 5 0 0.25 0.91 0.58 o 14 5 0 10.76 11.14 0.54 o 15 5 0 21.34 25.28 1.12 o 0 6 0 24.34 26.93 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2.61 o 8 1 1 53.59 57.70 0.58 o 9 1 1 190.85 191.50 1.97 o 10 1 1 93.14 76.93 0.56 o 11 1 1 189.78 198.59 2.20 o 12 1 1 7.02 6.12 0.40 o 13 1 1 52.15 56.32 0.93 o 14 1 1 0.06 0.85 0.36 o 15 1 1 0.01 0.51 0.35 o 16 1 1 11.19 10.59 0.40 o 17 1 1 5.65 5.75 0.40 o 18 1 1 63.01 64.81 1.82 o 19 1 1 518.23 535.56 11.98 o 20 1 1 111.50 115.00 2.72 o 21 1 1 77.28 76.39 2.18 o 22 1 1 1.41 1.23 0.43 o 23 1 1 26.28 24.01 0.93 o 24 1 1 4.48 4.55 0.51 o 25 1 1 9.75 8.97 0.54 o 26 1 1 1.36 2.19 0.54 o -25 2 1 1.33 1.59 0.57 o -24 2 1 1.92 1.84 0.59 o -23 2 1 3.26 1.77 0.56 o -22 2 1 0.82 1.06 0.54 o -21 2 1 7.87 8.41 0.48 o -20 2 1 21.62 21.79 0.66 o -19 2 1 13.38 12.95 0.47 o -18 2 1 8.04 7.94 0.51 o -17 2 1 1.24 0.74 0.43 o -16 2 1 1.76 2.13 0.44 o -15 2 1 50.04 56.01 1.01 o -14 2 1 0.00 0.69 0.43 o -13 2 1 0.86 0.27 0.44 o -12 2 1 67.29 71.24 1.19 o -11 2 1 0.85 2.79 0.45 o -10 2 1 44.55 46.11 0.61 o -9 2 1 1981.23 1950.40 21.21 o -8 2 1 3254.68 3145.89 25.08 o -7 2 1 840.20 787.79 4.71 o -6 2 1 362.48 405.36 2.62 o -5 2 1 1985.25 2010.72 16.11 o -4 2 1 1597.65 1658.40 8.13 o -3 2 1 12.33 16.32 0.51 o -2 2 1 100.91 98.43 0.73 o -1 2 1 9.06 15.25 3.59 o 0 2 1 27.88 26.84 0.55 o 1 2 1 221.32 188.81 1.04 o 2 2 1 89.36 93.24 0.67 o 3 2 1 170.86 173.71 1.32 o 4 2 1 144.33 159.44 1.36 o 5 2 1 418.64 437.61 5.80 o 6 2 1 101.11 93.19 0.68 o 7 2 1 25.31 16.35 0.52 o 8 2 1 711.15 725.31 6.16 o 9 2 1 132.24 151.95 1.57 o 10 2 1 41.40 54.09 0.49 o 11 2 1 24.75 27.96 0.70 o 12 2 1 8.31 8.91 0.44 o 13 2 1 2.90 3.17 0.36 o 14 2 1 528.35 509.80 7.59 o 15 2 1 1057.74 1050.33 18.63 o 16 2 1 350.32 348.45 5.14 o 17 2 1 0.35 0.51 0.47 o 18 2 1 6.93 8.48 0.43 o 19 2 1 91.62 88.20 2.67 o 20 2 1 13.34 12.86 0.52 o 21 2 1 0.93 0.62 0.44 o 22 2 1 0.73 0.40 0.43 o 23 2 1 1.77 1.93 0.51 o 24 2 1 0.35 1.13 0.53 o 25 2 1 5.61 5.33 0.49 o -23 3 1 39.83 43.92 2.86 o -22 3 1 2.89 2.98 0.69 o -21 3 1 1.89 1.73 0.61 o -20 3 1 0.34 1.32 0.60 o -19 3 1 0.07 -0.04 0.47 o -18 3 1 0.00 0.39 0.48 o -17 3 1 10.29 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0.74 o -24 0 2 70.75 72.78 4.48 o -23 0 2 17.24 18.72 1.41 o -22 0 2 19.53 20.58 1.60 o -21 0 2 121.88 128.08 6.01 o -20 0 2 35.70 33.66 0.83 o -19 0 2 21.63 21.78 1.01 o -18 0 2 0.10 0.55 0.52 o -17 0 2 9.31 13.50 0.77 o -16 0 2 118.42 121.91 2.49 o -15 0 2 53.21 64.19 2.92 o -14 0 2 0.36 7.11 4.43 o -13 0 2 3109.75 2955.11 46.16 o -12 0 2 113.88 119.36 3.16 o -11 0 2 2.92 3.08 0.50 o -10 0 2 740.40 721.66 11.43 o -9 0 2 241.60 244.93 2.36 o -8 0 2 0.18 0.70 0.57 o -7 0 2 41.11 40.37 0.85 o -6 0 2 17.79 23.08 0.71 o -5 0 2 190.61 194.92 2.91 o -4 0 2 3712.87 3490.69 154.18 o -3 0 2 9682.99 8614.80 82.59 o -2 0 2 620.85 620.95 9.26 o -1 0 2 4315.97 4143.78 35.04 o 0 0 2 9027.82 8252.63 267.58 o 1 0 2 4752.72 4583.20 43.35 o 2 0 2 7435.13 6879.02 95.67 o 3 0 2 3184.47 3270.41 15.74 o 4 0 2 387.97 378.39 1.67 o 5 0 2 990.46 954.48 3.62 o 6 0 2 942.78 907.13 3.03 o 7 0 2 2470.94 2520.33 12.81 o 8 0 2 64.66 52.13 0.70 o 9 0 2 95.67 94.74 0.84 o 10 0 2 1164.44 1347.94 13.19 o 11 0 2 0.21 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