#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/06/2230664.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_2230664_Fobs loop_ _publ_author_name 'Sun, Li-Xia' 'Yu, Yun-Dan' 'Wei, Guo-Ying' _publ_section_title ; 4-[(E)-(4-Fluorobenzylidene)amino]phenol ; _journal_coeditor_code HB5896 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1578 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.666 _cell_angle_gamma 90.000 _cell_length_a 9.3997 _cell_length_b 12.2130 _cell_length_c 9.4496 _exptl_crystal_F_000 448.00 _reflns_d_resolution_high 0.8257 _[local]_cod_data_source_file hb5896Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21n in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 224.93 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 1587.63 1497.53 40.57 o 4 0 0 1384.23 1375.42 37.54 o 6 0 0 316.76 372.46 13.55 o 8 0 0 12.46 11.41 2.11 o 10 0 0 25.38 28.44 3.51 o 1 1 0 140.86 139.73 5.99 o 2 1 0 8265.86 7626.97 328.92 o 3 1 0 23.73 16.22 0.74 o 4 1 0 508.43 499.94 11.56 o 5 1 0 263.85 266.68 6.89 o 6 1 0 22.36 26.76 1.35 o 7 1 0 1.33 0.18 0.61 o 8 1 0 13.78 9.33 0.96 o 9 1 0 3.02 1.48 0.78 o 10 1 0 6.73 4.21 2.11 o 0 2 0 3345.40 3017.20 154.64 o 1 2 0 391.24 382.61 9.49 o 2 2 0 600.60 571.47 12.61 o 3 2 0 659.10 645.98 11.59 o 4 2 0 109.97 86.11 2.06 o 5 2 0 1.52 2.05 0.44 o 6 2 0 6.42 8.63 0.73 o 7 2 0 48.31 47.60 1.64 o 8 2 0 11.44 12.74 1.11 o 9 2 0 35.41 31.17 2.11 o 10 2 0 21.64 24.75 3.33 o 1 3 0 361.46 330.08 6.14 o 2 3 0 330.35 297.75 5.48 o 3 3 0 10.01 10.33 0.48 o 4 3 0 178.54 148.77 3.34 o 5 3 0 160.96 162.98 3.70 o 6 3 0 3.95 4.77 0.60 o 7 3 0 163.75 170.68 4.60 o 8 3 0 90.05 88.72 3.73 o 9 3 0 22.36 26.50 2.98 o 10 3 0 12.30 15.57 3.51 o 0 4 0 3.30 4.28 0.42 o 1 4 0 71.84 81.56 1.80 o 2 4 0 430.46 463.23 11.24 o 3 4 0 734.92 753.98 13.61 o 4 4 0 393.90 400.33 7.45 o 5 4 0 11.00 12.81 0.93 o 6 4 0 4.07 6.86 0.71 o 7 4 0 58.76 56.10 2.23 o 8 4 0 2.98 4.25 1.30 o 9 4 0 211.62 212.52 8.02 o 10 4 0 19.20 20.35 2.17 o 1 5 0 261.40 277.49 5.64 o 2 5 0 1667.67 1887.34 36.19 o 3 5 0 19.71 21.13 1.07 o 4 5 0 2494.37 2615.82 54.59 o 5 5 0 145.98 145.32 3.09 o 6 5 0 7.09 7.00 0.73 o 7 5 0 0.08 -1.71 1.14 o 8 5 0 149.86 134.01 5.16 o 9 5 0 9.04 6.58 1.55 o 10 5 0 0.17 -0.61 1.24 o 0 6 0 296.72 332.16 9.54 o 1 6 0 20.50 21.12 0.82 o 2 6 0 321.95 367.23 7.41 o 3 6 0 30.80 22.72 0.80 o 4 6 0 262.71 292.02 6.66 o 5 6 0 9.81 12.92 0.83 o 6 6 0 64.40 64.48 3.04 o 7 6 0 34.40 29.18 2.11 o 8 6 0 0.80 1.23 1.24 o 9 6 0 25.43 29.85 2.36 o 10 6 0 40.77 47.32 2.97 o 1 7 0 0.47 0.67 0.35 o 2 7 0 339.12 382.22 7.82 o 3 7 0 2.08 2.50 0.46 o 4 7 0 242.83 237.00 5.11 o 5 7 0 1.91 -0.44 0.87 o 6 7 0 8.57 10.28 2.11 o 7 7 0 6.35 8.40 2.11 o 8 7 0 129.31 126.85 5.09 o 9 7 0 1.27 2.31 1.30 o 0 8 0 0.30 3.82 0.80 o 1 8 0 61.04 62.34 1.75 o 2 8 0 216.70 232.78 5.01 o 3 8 0 1.65 0.70 0.53 o 4 8 0 47.09 44.44 2.36 o 5 8 0 0.26 -1.30 0.87 o 6 8 0 34.63 28.55 4.04 o 7 8 0 3.72 3.48 1.30 o 8 8 0 19.14 24.44 4.56 o 9 8 0 0.00 -0.74 1.22 o 1 9 0 331.33 343.00 7.19 o 2 9 0 573.56 597.08 12.04 o 3 9 0 0.00 -0.91 0.76 o 4 9 0 65.51 58.02 3.51 o 5 9 0 114.44 102.67 4.23 o 6 9 0 0.03 -2.02 1.58 o 7 9 0 15.77 15.53 1.99 o 8 9 0 50.33 44.06 2.92 o 0 10 0 5214.66 5709.29 154.39 o 1 10 0 2.73 3.76 1.67 o 2 10 0 167.98 168.85 4.00 o 3 10 0 260.42 232.57 7.74 o 4 10 0 96.50 77.36 3.61 o 5 10 0 23.74 21.79 3.51 o 6 10 0 105.61 85.80 5.63 o 7 10 0 6.76 4.47 1.49 o 8 10 0 1.28 1.18 1.42 o 1 11 0 103.75 106.94 2.92 o 2 11 0 378.59 414.39 12.63 o 3 11 0 0.14 0.19 1.30 o 4 11 0 0.22 -1.44 1.17 o 5 11 0 1.34 0.61 1.24 o 6 11 0 4.01 3.41 2.28 o 7 11 0 0.73 -1.42 1.30 o 0 12 0 76.02 81.68 3.60 o 1 12 0 20.26 23.92 2.02 o 2 12 0 52.74 56.62 2.97 o 3 12 0 86.19 104.47 4.47 o 4 12 0 29.25 24.08 4.04 o 5 12 0 1.99 0.63 1.42 o 6 12 0 1.83 2.77 1.55 o 1 13 0 20.50 26.31 3.42 o 2 13 0 10.74 8.69 1.61 o 3 13 0 5.26 5.03 1.55 o 4 13 0 3.18 4.41 2.72 o 5 13 0 47.00 50.47 3.16 o 2 14 0 1.80 -0.53 1.30 o 3 14 0 33.48 38.97 2.77 o -7 0 1 11.04 9.96 1.75 o -5 0 1 922.00 944.50 26.09 o -3 0 1 6650.62 7009.38 189.25 o -1 0 1 1.28 20.53 1.23 o 1 0 1 453.13 395.58 10.93 o 3 0 1 483.72 434.07 12.21 o 5 0 1 8.00 10.00 1.40 o 7 0 1 2.29 1.40 1.23 o 9 0 1 6.78 10.53 1.55 o -9 1 1 0.65 -0.61 0.99 o -8 1 1 0.91 -0.88 0.74 o -7 1 1 8.45 8.18 2.19 o -6 1 1 18.63 16.47 0.89 o -5 1 1 610.07 632.00 12.53 o -4 1 1 3338.60 3470.27 76.22 o -3 1 1 659.66 632.97 12.27 o -2 1 1 2736.29 2714.68 53.78 o -1 1 1 21.08 21.08 0.67 o 0 1 1 105.10 104.06 2.58 o 1 1 1 9.03 6.79 0.28 o 2 1 1 5277.12 4512.42 111.98 o 3 1 1 125.27 128.45 2.82 o 4 1 1 145.56 138.22 3.15 o 5 1 1 1.04 4.08 0.52 o 6 1 1 44.44 43.88 1.50 o 7 1 1 6.09 6.04 0.80 o 8 1 1 8.89 4.75 0.98 o 9 1 1 10.83 9.54 1.26 o 10 1 1 1.55 2.34 1.11 o -11 2 1 4.22 1.23 2.28 o -10 2 1 4.61 1.24 1.30 o -9 2 1 44.44 45.66 2.61 o -8 2 1 45.51 46.93 2.99 o -7 2 1 39.69 37.74 1.57 o -6 2 1 321.69 333.20 7.94 o -5 2 1 146.05 159.11 3.21 o -4 2 1 332.11 311.24 5.78 o -3 2 1 3958.96 3876.66 68.04 o -2 2 1 3387.70 3319.60 86.09 o -1 2 1 0.78 1.77 0.20 o 0 2 1 929.95 911.77 20.17 o 1 2 1 411.90 385.68 7.57 o 2 2 1 11.89 10.25 0.57 o 3 2 1 134.54 147.07 3.22 o 4 2 1 9.62 18.46 0.80 o 5 2 1 6.43 5.20 0.58 o 6 2 1 0.73 0.88 0.47 o 7 2 1 281.40 300.70 6.60 o 8 2 1 0.03 -0.91 0.60 o 9 2 1 44.96 49.99 2.26 o 10 2 1 44.13 61.19 3.41 o -10 3 1 0.00 -0.96 1.14 o -9 3 1 4.76 5.52 1.42 o -8 3 1 320.56 324.59 8.58 o -7 3 1 369.21 365.97 8.00 o -6 3 1 121.43 118.69 2.61 o -5 3 1 116.67 124.48 3.75 o -4 3 1 44.18 46.58 1.14 o -3 3 1 145.11 139.05 2.71 o -2 3 1 29.41 25.86 0.63 o -1 3 1 23.21 24.51 0.60 o 0 3 1 66.72 58.73 1.32 o 1 3 1 90.26 76.48 1.97 o 2 3 1 1117.44 1046.57 20.24 o 3 3 1 126.74 114.27 2.35 o 4 3 1 148.28 146.22 2.99 o 5 3 1 867.39 824.80 16.32 o 6 3 1 108.37 107.14 2.78 o 7 3 1 43.44 46.66 1.70 o 8 3 1 1.27 0.55 0.79 o 9 3 1 33.70 33.66 1.93 o 10 3 1 6.33 11.41 2.63 o -10 4 1 3.77 1.74 1.30 o -9 4 1 68.09 64.17 3.22 o -8 4 1 246.85 254.06 8.23 o -7 4 1 30.07 29.88 1.62 o -6 4 1 982.68 976.72 20.10 o -5 4 1 9.91 13.55 0.67 o -4 4 1 41.52 32.99 0.93 o -3 4 1 447.41 473.34 8.62 o -2 4 1 1286.41 1331.32 35.40 o -1 4 1 2.30 3.31 0.47 o 0 4 1 1448.38 1426.30 27.33 o 1 4 1 123.02 119.79 2.60 o 2 4 1 0.24 0.11 0.21 o 3 4 1 0.41 1.11 0.35 o 4 4 1 143.89 142.22 2.96 o 5 4 1 12.19 13.79 1.04 o 6 4 1 338.53 333.88 7.14 o 7 4 1 187.06 199.01 4.68 o 8 4 1 1.05 1.32 1.12 o 9 4 1 2.56 3.16 1.93 o 10 4 1 109.11 126.04 7.38 o -10 5 1 0.01 -1.50 1.17 o -9 5 1 0.00 -1.50 1.17 o -8 5 1 9.04 9.40 1.61 o -7 5 1 134.82 128.47 4.79 o -6 5 1 0.49 0.12 0.67 o -5 5 1 126.37 124.95 2.66 o -4 5 1 0.37 1.07 0.32 o -3 5 1 86.53 99.30 2.62 o -2 5 1 83.30 87.64 2.20 o -1 5 1 60.63 75.15 1.78 o 0 5 1 25.19 26.47 0.81 o 1 5 1 70.24 67.54 1.67 o 2 5 1 111.30 121.40 2.73 o 3 5 1 277.64 278.83 5.80 o 4 5 1 2.87 2.34 0.48 o 5 5 1 124.18 122.61 3.38 o 6 5 1 6.79 6.39 0.90 o 7 5 1 0.26 0.15 0.74 o 8 5 1 0.00 -0.07 1.23 o 9 5 1 2.59 0.14 1.17 o 10 5 1 1.17 0.18 1.36 o -10 6 1 17.44 19.81 4.91 o -9 6 1 6.45 5.26 1.49 o -8 6 1 59.94 61.31 3.17 o -7 6 1 68.69 67.85 3.29 o -6 6 1 805.60 771.10 22.08 o -5 6 1 135.51 136.52 6.65 o -4 6 1 12.33 11.04 0.65 o -3 6 1 108.13 122.09 3.63 o -2 6 1 1403.44 1517.98 29.23 o -1 6 1 8.57 7.64 0.53 o 0 6 1 1626.91 1753.03 33.67 o 1 6 1 3.65 3.34 0.89 o 2 6 1 0.07 0.08 0.35 o 3 6 1 365.23 344.38 7.10 o 4 6 1 540.16 537.08 10.82 o 5 6 1 41.35 39.58 1.44 o 6 6 1 327.90 323.78 6.98 o 7 6 1 86.50 81.46 3.67 o 8 6 1 8.33 8.13 2.19 o 9 6 1 2.86 5.68 1.55 o -9 7 1 0.03 -1.38 1.05 o -8 7 1 66.63 63.05 3.29 o -7 7 1 248.64 255.64 8.48 o -6 7 1 22.21 23.18 1.86 o -5 7 1 51.41 49.28 2.54 o -4 7 1 118.10 124.31 3.72 o -3 7 1 11.00 9.85 0.90 o -2 7 1 86.37 93.90 2.29 o -1 7 1 78.69 75.05 1.91 o 0 7 1 38.42 39.46 1.45 o 1 7 1 8.25 9.22 0.65 o 2 7 1 231.61 218.23 4.70 o 3 7 1 2.34 1.30 0.44 o 4 7 1 158.21 163.52 3.78 o 5 7 1 897.46 911.46 18.10 o 6 7 1 164.66 158.18 5.72 o 7 7 1 8.00 6.50 1.49 o 8 7 1 39.55 39.23 2.61 o 9 7 1 43.53 53.52 3.23 o -9 8 1 20.56 19.13 2.23 o -8 8 1 1.23 0.39 1.30 o -7 8 1 54.94 50.19 4.83 o -6 8 1 193.35 181.42 6.42 o -5 8 1 30.29 24.17 1.86 o -4 8 1 21.20 20.14 1.26 o -3 8 1 161.11 166.15 5.61 o -2 8 1 246.12 255.11 5.40 o -1 8 1 0.20 0.04 0.53 o 0 8 1 11.29 11.26 0.74 o 1 8 1 1.13 2.05 0.49 o 2 8 1 11.13 14.46 0.87 o 3 8 1 3.16 0.89 0.53 o 4 8 1 115.01 115.18 4.52 o 5 8 1 24.89 20.05 1.42 o 6 8 1 2.68 2.37 1.24 o 7 8 1 114.09 109.82 4.60 o 8 8 1 0.08 0.23 1.17 o -8 9 1 1.42 0.08 1.30 o -7 9 1 0.03 -1.57 1.05 o -6 9 1 0.09 -1.39 1.05 o -5 9 1 65.77 59.46 2.98 o -4 9 1 224.78 208.62 6.98 o -3 9 1 38.09 39.25 2.29 o -2 9 1 32.75 34.34 1.62 o -1 9 1 83.44 86.39 2.32 o 0 9 1 6.29 9.74 1.04 o 1 9 1 11.33 13.76 1.70 o 2 9 1 22.87 23.81 1.14 o 3 9 1 2.58 -0.42 0.71 o 4 9 1 26.80 26.45 1.52 o 5 9 1 0.60 -1.07 1.05 o 6 9 1 0.02 -1.49 0.99 o 7 9 1 0.04 1.00 1.17 o 8 9 1 0.90 0.67 1.22 o -8 10 1 5.81 6.05 1.74 o -7 10 1 0.38 -0.52 1.17 o -6 10 1 10.55 6.67 1.61 o -5 10 1 47.03 44.32 2.67 o -4 10 1 2.84 1.84 1.30 o -3 10 1 198.91 201.04 6.85 o -2 10 1 139.44 134.46 4.97 o -1 10 1 4.76 28.09 3.43 o 0 10 1 116.85 116.99 4.44 o 1 10 1 4.13 4.14 0.96 o 2 10 1 8.77 11.03 1.49 o 3 10 1 5.17 2.85 1.19 o 4 10 1 32.27 25.04 2.05 o 5 10 1 0.00 -0.11 1.93 o 6 10 1 23.18 23.93 2.17 o 7 10 1 0.37 -0.61 1.24 o -7 11 1 1.88 -0.61 1.24 o -6 11 1 7.22 8.95 1.74 o -5 11 1 29.65 22.08 4.21 o -4 11 1 352.57 337.13 10.81 o -3 11 1 0.71 -0.09 1.17 o -2 11 1 279.61 294.84 9.48 o -1 11 1 392.97 425.06 12.83 o 0 11 1 28.44 29.77 1.50 o 1 11 1 3.27 4.88 0.93 o 2 11 1 1168.86 1155.94 27.39 o 3 11 1 2.43 0.63 1.17 o 4 11 1 5.96 7.79 1.49 o 5 11 1 0.74 0.86 2.02 o 6 11 1 7.06 3.54 1.42 o 7 11 1 0.12 -0.27 1.30 o -6 12 1 20.13 25.71 2.60 o -5 12 1 32.99 29.90 2.52 o -4 12 1 50.77 53.19 3.03 o -3 12 1 241.34 239.46 8.16 o -2 12 1 173.61 187.14 6.60 o -1 12 1 10.35 10.83 1.67 o 0 12 1 137.67 151.78 5.53 o 1 12 1 122.12 117.88 3.23 o 2 12 1 7.94 7.89 1.93 o 3 12 1 6.07 4.30 1.47 o 4 12 1 0.09 -1.57 1.05 o 5 12 1 2.52 0.00 1.24 o 6 12 1 1.07 2.98 1.55 o -5 13 1 69.52 62.73 3.60 o -4 13 1 8.94 3.75 1.56 o -3 13 1 5.12 7.13 1.67 o -2 13 1 2.60 2.66 1.35 o -1 13 1 0.64 1.01 1.30 o 0 13 1 0.14 -0.97 1.23 o 2 13 1 0.04 1.45 1.22 o 3 13 1 22.48 18.70 2.05 o 4 13 1 0.14 -0.75 1.30 o -3 14 1 20.28 22.86 2.98 o -2 14 1 3.21 5.64 4.12 o -1 14 1 0.10 -1.93 1.67 o 3 14 1 24.09 22.68 5.53 o -8 0 2 0.54 -0.57 0.80 o -6 0 2 443.27 475.80 23.56 o -4 0 2 31.17 21.84 1.12 o -2 0 2 50593.97 47515.23 2233.91 o 0 0 2 8739.86 8994.46 214.15 o 2 0 2 1076.07 932.20 25.54 o 4 0 2 3581.87 3347.90 162.47 o 6 0 2 23.29 19.70 1.55 o 8 0 2 3.36 -0.50 1.05 o 10 0 2 0.12 -0.98 1.17 o -9 1 2 0.49 -1.14 0.87 o -8 1 2 0.14 -1.18 0.79 o -7 1 2 0.02 -0.76 0.51 o -6 1 2 1.64 1.44 0.53 o -5 1 2 16.12 13.24 0.84 o -4 1 2 463.08 435.93 10.05 o -3 1 2 135.07 128.93 2.47 o -2 1 2 1157.19 1123.18 26.28 o -1 1 2 57.72 53.41 1.75 o 0 1 2 8345.24 8291.02 181.11 o 1 1 2 94.30 75.00 1.97 o 2 1 2 2581.92 2305.24 51.21 o 3 1 2 1252.54 1184.00 22.96 o 4 1 2 16.25 21.29 0.94 o 5 1 2 87.31 90.68 2.77 o 6 1 2 15.72 18.43 1.31 o 7 1 2 8.82 7.35 1.08 o 8 1 2 0.50 -0.91 0.60 o 9 1 2 59.58 51.59 1.99 o 10 1 2 0.67 0.36 0.85 o -10 2 2 0.00 -2.37 1.58 o -9 2 2 0.25 -0.70 0.99 o -8 2 2 10.37 12.50 1.24 o -7 2 2 0.18 -0.24 0.48 o -6 2 2 559.45 523.00 10.97 o -5 2 2 580.85 530.49 11.02 o -4 2 2 163.13 144.02 3.87 o -3 2 2 1071.14 1008.61 23.71 o -2 2 2 1.60 2.36 0.30 o -1 2 2 2.11 2.56 0.85 o 0 2 2 124.39 125.33 2.42 o 1 2 2 5.09 4.93 0.41 o 2 2 2 81.84 85.60 2.02 o 3 2 2 135.19 137.82 3.09 o 4 2 2 89.06 105.60 2.59 o 5 2 2 194.30 200.67 4.52 o 6 2 2 30.75 27.61 1.24 o 7 2 2 219.90 217.30 5.06 o 8 2 2 3.05 0.29 0.80 o 9 2 2 4.56 5.29 1.27 o 10 2 2 18.98 24.40 3.52 o -11 3 2 0.02 -2.63 1.75 o -10 3 2 84.92 88.20 3.91 o -9 3 2 14.25 19.44 2.90 o -8 3 2 8.88 8.97 1.24 o -7 3 2 56.90 51.66 2.11 o -6 3 2 351.77 334.52 7.27 o -5 3 2 160.33 152.79 3.08 o -4 3 2 97.29 89.61 1.88 o -3 3 2 1109.71 1075.23 25.36 o -2 3 2 193.04 186.23 4.73 o -1 3 2 584.50 581.18 10.43 o 0 3 2 1246.66 1167.44 20.73 o 1 3 2 59.40 54.33 1.34 o 2 3 2 1.59 2.40 0.37 o 3 3 2 215.60 207.56 4.46 o 4 3 2 4.26 5.96 0.60 o 5 3 2 408.79 403.10 8.41 o 6 3 2 0.97 1.36 0.61 o 7 3 2 7.99 9.98 1.04 o 8 3 2 4.65 5.82 1.20 o 9 3 2 130.13 134.24 4.25 o 10 3 2 0.27 0.57 1.22 o -10 4 2 1.08 -0.35 1.93 o -9 4 2 15.98 16.79 1.86 o -8 4 2 110.86 115.69 3.74 o -7 4 2 6.41 8.12 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