#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:17:38 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180996 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/76/2207676.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_2207676_Fobs loop_ _publ_author_name 'Han, Jian-Rong' 'Zhen, Xiao-Li' _publ_section_title ; 3-Ethoxy-4-[3-(2-ethoxy-4-formylphenoxy)propoxy]benzaldehyde ; _journal_coeditor_code TK6284 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4069 _journal_page_last o4070 _journal_volume 61 _journal_year 2005 _space_group_IT_number 18 _symmetry_space_group_name_Hall 'P 2 2ab' _symmetry_space_group_name_H-M 'P 21 21 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.7778 _cell_length_b 24.0290 _cell_length_c 4.7259 _exptl_crystal_F_000 396.00 _reflns_d_resolution_high 0.7999 _cod_data_source_file tk6284Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 51020A in P2(1)2(1)2(1) P21212' _shelx_refln_list_code 4 _shelx_f_calc_maximum 93.70 _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' 'x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z' 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 8779.68 8809.19 485.51 o 4 0 0 143.72 150.52 2.13 o 6 0 0 0.37 0.07 0.49 o 8 0 0 84.77 91.42 2.92 o 10 0 0 8.51 12.48 2.41 o 1 1 0 5134.78 4643.92 78.41 o 2 1 0 1220.11 1205.99 8.87 o 3 1 0 18.74 15.59 0.38 o 4 1 0 158.17 166.48 1.94 o 5 1 0 27.32 27.04 0.91 o 6 1 0 3.97 3.12 0.50 o 7 1 0 0.80 0.19 0.69 o 8 1 0 10.93 7.83 1.25 o 9 1 0 3.32 3.54 0.95 o 10 1 0 1.90 5.44 1.38 o 0 2 0 903.31 838.90 14.46 o 1 2 0 1190.84 1173.64 19.54 o 2 2 0 17.67 14.93 0.34 o 3 2 0 6.49 7.90 0.40 o 4 2 0 235.20 252.27 2.25 o 5 2 0 258.15 257.94 2.39 o 6 2 0 1.53 0.32 0.44 o 7 2 0 87.89 88.50 1.91 o 8 2 0 2.70 1.34 0.94 o 9 2 0 22.46 25.16 1.70 o 10 2 0 0.00 0.91 1.18 o 1 3 0 387.78 356.44 7.35 o 2 3 0 0.10 -0.21 0.21 o 3 3 0 777.86 783.46 6.44 o 4 3 0 261.95 283.73 3.02 o 5 3 0 31.97 38.38 0.73 o 6 3 0 84.79 89.05 1.49 o 7 3 0 29.25 31.70 1.33 o 8 3 0 12.58 16.05 1.16 o 9 3 0 0.66 -0.35 1.04 o 10 3 0 0.02 2.34 2.06 o 0 4 0 3132.07 2724.82 44.70 o 1 4 0 542.90 568.22 5.84 o 2 4 0 1723.77 1612.98 14.44 o 3 4 0 55.39 51.02 0.92 o 4 4 0 65.12 68.23 0.88 o 5 4 0 197.34 198.09 1.95 o 6 4 0 4.27 4.12 0.55 o 7 4 0 152.67 153.01 2.47 o 8 4 0 200.81 203.60 3.24 o 9 4 0 60.96 62.72 2.23 o 10 4 0 0.86 2.38 1.58 o 1 5 0 305.29 307.86 3.33 o 2 5 0 67.90 70.07 1.77 o 3 5 0 508.28 515.08 5.07 o 4 5 0 234.40 255.73 2.95 o 5 5 0 35.71 40.08 0.95 o 6 5 0 13.93 13.47 0.73 o 7 5 0 4.98 3.37 0.67 o 8 5 0 69.65 74.25 1.97 o 9 5 0 2.88 2.14 1.07 o 10 5 0 3.11 2.80 1.26 o 0 6 0 1880.49 1798.56 29.65 o 1 6 0 2161.35 2001.93 46.99 o 2 6 0 1126.28 1109.64 9.93 o 3 6 0 61.33 58.50 1.04 o 4 6 0 1327.93 1463.78 13.49 o 5 6 0 55.20 59.89 1.14 o 6 6 0 16.94 17.41 0.79 o 7 6 0 22.04 22.84 1.00 o 8 6 0 1.20 2.84 1.04 o 9 6 0 7.39 7.62 1.63 o 10 6 0 1.99 2.66 1.90 o 1 7 0 383.90 392.48 4.52 o 2 7 0 37.29 38.34 0.76 o 3 7 0 18.83 17.26 0.86 o 4 7 0 0.45 0.29 0.68 o 5 7 0 56.16 52.05 1.20 o 6 7 0 29.50 25.24 0.91 o 7 7 0 125.28 126.15 2.02 o 8 7 0 24.32 25.42 1.62 o 9 7 0 43.45 45.92 3.01 o 10 7 0 1.71 1.55 1.23 o 0 8 0 182.19 175.01 3.64 o 1 8 0 478.84 493.98 5.31 o 2 8 0 335.80 336.30 3.80 o 3 8 0 203.15 211.26 2.33 o 4 8 0 0.14 -0.36 0.41 o 5 8 0 14.39 11.95 0.73 o 6 8 0 6.45 3.94 0.59 o 7 8 0 1.31 1.23 0.61 o 8 8 0 170.06 159.43 3.41 o 9 8 0 6.60 6.95 1.56 o 10 8 0 1.71 -1.27 1.48 o 1 9 0 860.53 871.98 9.36 o 2 9 0 430.41 434.67 4.83 o 3 9 0 150.41 167.85 2.19 o 4 9 0 155.53 166.52 2.66 o 5 9 0 81.38 88.62 1.93 o 6 9 0 9.98 16.01 0.82 o 7 9 0 31.37 30.75 1.63 o 8 9 0 0.01 1.29 0.84 o 9 9 0 7.74 8.39 1.32 o 10 9 0 0.13 -0.70 1.25 o 0 10 0 310.89 315.70 6.13 o 1 10 0 91.67 88.82 1.45 o 2 10 0 54.44 48.39 1.00 o 3 10 0 395.36 396.58 4.51 o 4 10 0 747.30 771.45 10.62 o 5 10 0 314.21 299.09 4.24 o 6 10 0 21.65 22.40 1.20 o 7 10 0 61.08 58.39 1.61 o 8 10 0 21.40 24.29 1.32 o 9 10 0 0.06 -1.07 1.07 o 10 10 0 0.21 -0.59 1.29 o 1 11 0 128.10 126.13 1.88 o 2 11 0 94.39 95.35 1.55 o 3 11 0 63.27 67.50 1.24 o 4 11 0 29.49 35.29 1.46 o 5 11 0 67.95 66.10 1.71 o 6 11 0 30.83 27.17 1.60 o 7 11 0 0.01 0.97 0.72 o 8 11 0 12.64 12.67 1.10 o 9 11 0 3.67 5.67 1.96 o 10 11 0 1.80 -0.78 1.93 o 0 12 0 370.63 356.15 7.00 o 1 12 0 135.70 132.97 2.01 o 2 12 0 22.66 17.40 1.45 o 3 12 0 95.11 99.73 1.64 o 4 12 0 36.80 30.60 2.28 o 5 12 0 7.15 7.57 1.03 o 6 12 0 0.42 0.61 0.76 o 7 12 0 95.57 85.63 1.96 o 8 12 0 9.51 5.28 0.97 o 9 12 0 0.20 0.09 1.10 o 10 12 0 1.38 -0.65 2.82 o 1 13 0 384.27 378.91 4.53 o 2 13 0 1.02 1.50 0.42 o 3 13 0 93.03 97.21 1.73 o 4 13 0 1.24 1.70 0.72 o 5 13 0 15.00 16.93 1.26 o 6 13 0 5.67 4.88 1.02 o 7 13 0 0.52 1.18 0.85 o 8 13 0 0.46 -0.35 0.80 o 9 13 0 0.25 -1.18 1.18 o 0 14 0 0.09 1.97 0.74 o 2 14 0 509.99 513.02 5.91 o 3 14 0 0.09 0.77 0.41 o 4 14 0 0.95 -0.69 0.69 o 5 14 0 21.95 21.72 1.44 o 6 14 0 73.44 66.57 3.32 o 7 14 0 3.03 4.45 1.17 o 8 14 0 0.13 -0.93 0.93 o 9 14 0 2.49 1.99 1.47 o 1 15 0 722.38 757.18 8.35 o 2 15 0 124.07 128.62 3.05 o 3 15 0 19.52 20.72 0.91 o 4 15 0 2.42 2.19 1.95 o 5 15 0 0.22 -0.75 0.75 o 6 15 0 2.25 2.78 2.50 o 7 15 0 5.20 2.52 1.20 o 8 15 0 0.08 -0.48 0.97 o 9 15 0 0.00 0.55 1.47 o 0 16 0 551.55 558.94 10.78 o 1 16 0 109.43 116.33 2.07 o 2 16 0 27.65 25.07 1.06 o 3 16 0 48.39 45.52 1.25 o 4 16 0 93.07 93.58 2.63 o 5 16 0 0.99 1.37 0.87 o 6 16 0 2.32 1.99 1.13 o 7 16 0 13.84 9.26 1.40 o 8 16 0 1.24 -0.31 1.00 o 9 16 0 6.19 6.17 1.41 o 1 17 0 6.78 9.68 0.78 o 2 17 0 4.02 5.36 0.67 o 3 17 0 53.04 52.89 1.98 o 4 17 0 51.03 53.54 2.10 o 5 17 0 25.76 24.72 1.88 o 6 17 0 3.41 3.04 1.13 o 7 17 0 0.50 -1.14 1.14 o 8 17 0 6.69 7.27 1.23 o 9 17 0 2.46 1.88 1.30 o 0 18 0 3.20 0.61 0.87 o 1 18 0 37.10 37.04 1.34 o 2 18 0 3.62 5.31 0.69 o 3 18 0 422.85 406.85 6.79 o 4 18 0 224.52 213.85 4.42 o 5 18 0 47.23 41.73 2.00 o 6 18 0 0.12 -0.93 1.04 o 7 18 0 1.24 1.12 2.30 o 8 18 0 3.43 3.37 1.13 o 1 19 0 3.36 4.48 0.75 o 2 19 0 88.91 89.10 1.92 o 3 19 0 128.20 131.96 3.70 o 4 19 0 109.98 104.21 2.97 o 5 19 0 15.80 14.01 1.51 o 6 19 0 19.39 16.36 1.66 o 7 19 0 1.27 -0.51 1.26 o 8 19 0 1.63 -1.81 1.81 o 0 20 0 18.48 16.43 1.55 o 1 20 0 36.85 36.71 1.31 o 2 20 0 34.83 37.80 1.33 o 3 20 0 17.28 22.90 1.59 o 4 20 0 0.83 0.87 0.97 o 5 20 0 0.03 -1.05 1.05 o 6 20 0 24.82 23.96 1.68 o 7 20 0 1.77 1.55 1.29 o 8 20 0 0.50 1.08 1.21 o 1 21 0 2.63 2.17 0.71 o 2 21 0 43.29 40.74 1.59 o 3 21 0 109.57 111.45 3.11 o 4 21 0 47.27 50.41 2.18 o 5 21 0 28.36 26.42 1.89 o 6 21 0 0.62 -1.17 1.17 o 7 21 0 2.42 3.54 2.15 o 0 22 0 1.09 1.53 1.18 o 1 22 0 0.02 -0.63 0.69 o 2 22 0 9.98 7.96 1.23 o 3 22 0 21.62 27.24 2.03 o 4 22 0 94.82 87.02 2.89 o 5 22 0 24.84 29.49 2.45 o 6 22 0 0.15 0.19 2.55 o 7 22 0 0.23 -0.78 1.44 o 1 23 0 0.72 0.16 0.76 o 2 23 0 9.73 10.91 1.43 o 3 23 0 23.10 25.96 2.09 o 4 23 0 21.32 23.11 1.93 o 5 23 0 19.09 22.44 2.01 o 6 23 0 0.51 2.51 1.42 o 7 23 0 1.95 4.19 1.62 o 0 24 0 0.26 -1.32 1.32 o 1 24 0 4.12 5.13 0.98 o 2 24 0 38.89 40.55 2.08 o 3 24 0 0.01 0.78 1.27 o 4 24 0 0.02 0.01 1.31 o 5 24 0 8.41 11.61 1.68 o 6 24 0 0.00 -0.47 2.05 o 1 25 0 0.20 0.29 0.91 o 2 25 0 3.83 3.75 1.24 o 3 25 0 87.64 86.86 3.00 o 4 25 0 38.72 39.86 2.29 o 5 25 0 26.61 26.94 2.28 o 6 25 0 18.98 15.97 2.87 o 0 26 0 2.50 3.66 1.37 o 1 26 0 4.80 3.69 1.31 o 2 26 0 13.83 12.96 1.64 o 3 26 0 7.17 10.29 1.66 o 4 26 0 39.27 37.34 3.62 o 5 26 0 45.21 47.72 2.92 o 1 27 0 13.24 19.45 1.98 o 2 27 0 13.05 18.84 1.95 o 3 27 0 3.17 3.69 2.59 o 4 27 0 8.48 8.39 2.25 o 0 28 0 80.25 79.52 3.08 o 1 28 0 3.36 7.35 1.88 o 2 28 0 4.73 3.75 1.57 o 3 28 0 2.28 2.38 1.47 o 1 29 0 22.81 28.47 2.31 o 2 29 0 2.26 3.41 1.72 o 0 30 0 1.07 -2.17 2.59 o 1 0 1 233.28 215.87 2.22 o 2 0 1 2345.84 2304.38 19.90 o 3 0 1 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