#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:34:30 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181255 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/33/2233343.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_2233343_Fobs loop_ _publ_author_name 'Liu, Dong-liang' 'Li, Chen' 'Tian, Xin' 'Li, Song' 'Xiao, Tao' _publ_section_title ; 1-(4-Fluorophenyl)-2-(1H-imidazol-1-yl)ethanol ; _journal_coeditor_code ZQ2137 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o152 _journal_volume 68 _journal_year 2012 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.130 _cell_angle_gamma 90.000 _cell_length_a 7.1220 _cell_length_b 5.4690 _cell_length_c 12.9810 _exptl_crystal_F_000 216.00 _reflns_d_resolution_high 0.8296 _cod_data_source_file zq2137Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' X in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 85.90 _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' 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 1 0 0 7.15 9.39 0.56 o 2 0 0 445.45 473.43 3.45 o 3 0 0 0.16 -1.29 1.29 o 4 0 0 107.75 99.46 2.51 o 5 0 0 317.00 341.95 5.09 o 6 0 0 31.38 35.46 2.91 o 7 0 0 4.07 2.11 2.01 o 8 0 0 2.76 2.55 1.31 o 1 1 0 1656.82 1519.59 16.78 o 2 1 0 84.85 84.60 1.71 o 3 1 0 17.34 17.96 1.40 o 4 1 0 114.57 117.71 6.57 o 5 1 0 252.75 269.38 3.17 o 6 1 0 30.18 28.09 1.88 o 7 1 0 35.10 37.50 1.71 o 8 1 0 1.05 1.22 0.74 o 0 2 0 335.56 333.87 2.33 o 1 2 0 634.32 657.98 11.60 o 2 2 0 51.43 51.59 3.01 o 3 2 0 20.71 19.51 0.82 o 4 2 0 8.86 12.58 1.88 o 5 2 0 0.55 1.22 0.38 o 6 2 0 118.34 115.60 5.03 o 7 2 0 5.45 5.92 0.91 o 8 2 0 4.52 6.23 1.23 o 1 3 0 555.72 622.15 12.12 o 2 3 0 52.66 60.09 1.49 o 3 3 0 17.86 17.41 0.95 o 4 3 0 1.55 1.25 0.56 o 5 3 0 10.18 11.93 0.90 o 6 3 0 62.95 63.18 4.63 o 7 3 0 0.41 0.97 0.68 o 0 4 0 6.52 6.80 0.69 o 1 4 0 24.21 23.93 1.12 o 2 4 0 23.81 20.91 1.21 o 3 4 0 35.76 34.80 1.44 o 4 4 0 12.42 12.57 1.54 o 5 4 0 5.89 7.51 0.98 o 6 4 0 4.00 4.18 0.99 o 1 5 0 22.72 21.05 1.29 o 2 5 0 24.70 27.32 2.42 o 3 5 0 25.91 24.93 1.37 o 4 5 0 1.03 1.51 1.24 o 5 5 0 3.42 2.95 0.93 o 0 6 0 17.92 18.53 2.60 o 1 6 0 0.29 0.15 1.11 o 2 6 0 22.56 21.77 1.54 o 3 6 0 5.10 3.62 1.01 o -8 0 1 11.95 15.58 1.92 o -7 0 1 12.16 13.34 1.61 o -6 0 1 59.27 51.83 2.46 o -5 0 1 2.32 3.19 0.70 o -4 0 1 95.17 91.54 2.36 o -3 0 1 1.11 1.76 0.49 o -2 0 1 303.33 316.41 2.82 o -1 0 1 368.08 408.67 2.51 o 0 0 1 4.47 5.51 0.17 o 1 0 1 413.86 392.00 2.44 o 2 0 1 112.10 116.89 1.79 o 3 0 1 174.25 179.68 2.68 o 4 0 1 0.21 0.52 0.41 o 5 0 1 45.79 49.33 2.08 o 6 0 1 44.97 45.22 2.26 o 7 0 1 12.74 15.69 1.67 o 8 0 1 0.93 1.60 1.09 o 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18.38 19.64 0.89 o -1 3 1 67.73 76.62 1.57 o 0 3 1 61.40 61.79 1.47 o 1 3 1 61.78 57.41 7.33 o 2 3 1 44.67 42.47 1.23 o 3 3 1 3.36 4.59 0.68 o 4 3 1 17.73 18.38 0.96 o 5 3 1 15.15 18.44 1.11 o 6 3 1 3.62 4.00 1.15 o 7 3 1 3.29 1.14 1.11 o -6 4 1 1.42 0.66 0.95 o -5 4 1 1.23 0.99 1.08 o -4 4 1 29.07 27.85 1.35 o -3 4 1 36.77 37.42 1.48 o -2 4 1 16.15 16.76 1.01 o -1 4 1 30.17 34.25 1.32 o 0 4 1 4.48 4.68 0.45 o 1 4 1 53.48 50.99 3.11 o 2 4 1 30.11 33.66 3.39 o 3 4 1 33.39 33.45 2.40 o 4 4 1 6.18 5.30 0.73 o 5 4 1 19.65 20.89 1.36 o 6 4 1 8.49 7.75 1.03 o -5 5 1 0.16 0.83 0.93 o -4 5 1 2.08 1.99 0.91 o -3 5 1 5.08 5.63 0.80 o -2 5 1 68.78 73.32 2.35 o -1 5 1 3.09 2.84 0.66 o 0 5 1 32.26 29.80 1.16 o 1 5 1 13.50 12.67 1.30 o 2 5 1 23.50 23.07 3.75 o 3 5 1 17.77 17.97 1.18 o 4 5 1 4.13 5.16 0.73 o 5 5 1 0.45 0.06 0.82 o -3 6 1 3.11 3.27 0.90 o -2 6 1 16.91 19.64 2.11 o -1 6 1 5.20 5.50 1.01 o 0 6 1 3.66 4.67 0.65 o 1 6 1 8.62 9.53 1.07 o 2 6 1 2.09 1.34 0.84 o 3 6 1 7.62 6.74 1.12 o -8 0 2 2.21 3.94 1.22 o -7 0 2 53.74 53.61 2.78 o -6 0 2 73.58 65.40 2.59 o -5 0 2 0.11 0.72 0.50 o -4 0 2 0.29 0.11 0.38 o -3 0 2 250.75 250.45 3.10 o -2 0 2 2363.05 2238.84 33.47 o -1 0 2 773.53 710.68 14.66 o 0 0 2 9.26 10.44 0.47 o 1 0 2 46.73 41.04 0.96 o 2 0 2 227.21 206.33 2.67 o 3 0 2 674.05 762.97 5.69 o 4 0 2 0.06 0.27 0.63 o 5 0 2 1.23 1.82 0.71 o 6 0 2 16.56 13.43 1.42 o 7 0 2 15.13 14.11 1.63 o 8 0 2 3.44 1.76 1.40 o -8 1 2 25.23 27.74 1.67 o -7 1 2 68.20 73.95 2.21 o -6 1 2 51.44 49.18 1.90 o -5 1 2 8.70 9.42 1.05 o -4 1 2 47.81 47.69 1.59 o -3 1 2 45.90 46.73 1.10 o -2 1 2 4098.78 3574.27 30.89 o -1 1 2 3890.92 3531.70 112.40 o 0 1 2 356.29 349.11 3.79 o 1 1 2 203.49 185.41 1.55 o 2 1 2 42.97 44.00 0.96 o 3 1 2 189.48 177.43 5.59 o 4 1 2 70.30 73.96 1.63 o 5 1 2 8.87 8.94 0.77 o 6 1 2 20.99 21.97 1.29 o 7 1 2 20.58 25.23 2.91 o 8 1 2 12.99 15.63 1.33 o -8 2 2 8.78 8.69 1.48 o -7 2 2 10.92 9.67 2.45 o -6 2 2 33.21 28.16 1.39 o -5 2 2 7.62 8.12 0.74 o -4 2 2 7.13 7.29 0.59 o -3 2 2 290.87 315.27 2.89 o -2 2 2 52.34 52.01 1.19 o -1 2 2 395.72 416.26 12.22 o 0 2 2 51.99 47.99 0.79 o 1 2 2 48.93 41.88 1.01 o 2 2 2 296.87 294.91 12.02 o 3 2 2 8.95 9.54 0.62 o 4 2 2 52.21 55.00 1.51 o 5 2 2 118.98 115.52 2.39 o 6 2 2 22.29 25.04 1.31 o 7 2 2 10.32 11.15 1.11 o -7 3 2 9.25 9.22 1.07 o -6 3 2 3.80 4.03 0.71 o -5 3 2 9.74 10.88 0.96 o -4 3 2 13.83 13.77 1.14 o -3 3 2 11.87 12.93 0.80 o -2 3 2 57.83 61.32 2.08 o -1 3 2 109.83 102.41 2.55 o 0 3 2 87.31 89.33 1.65 o 1 3 2 105.53 95.91 5.64 o 2 3 2 98.00 101.34 1.95 o 3 3 2 92.04 92.21 1.94 o 4 3 2 106.84 104.61 2.29 o 5 3 2 13.51 11.68 1.03 o 6 3 2 17.49 18.00 1.28 o 7 3 2 25.10 29.40 1.72 o -6 4 2 5.28 4.84 0.96 o -5 4 2 5.60 5.34 0.89 o -4 4 2 18.24 19.19 1.30 o -3 4 2 44.40 46.58 1.62 o -2 4 2 32.30 32.07 1.34 o -1 4 2 130.73 128.76 4.63 o 0 4 2 232.93 233.18 4.30 o 1 4 2 20.46 19.00 1.02 o 2 4 2 70.53 60.10 2.63 o 3 4 2 4.75 5.01 0.65 o 4 4 2 38.45 31.08 1.51 o 5 4 2 10.28 8.81 0.99 o 6 4 2 14.65 17.48 3.54 o -5 5 2 4.45 3.99 0.95 o -4 5 2 9.82 9.36 1.29 o -3 5 2 14.88 14.77 2.59 o -2 5 2 0.57 1.54 1.45 o -1 5 2 13.80 13.70 1.08 o 0 5 2 7.67 7.36 0.62 o 1 5 2 101.83 91.01 5.99 o 2 5 2 0.84 0.88 0.68 o 3 5 2 4.83 4.81 0.81 o 4 5 2 0.69 0.38 0.75 o 5 5 2 11.44 13.72 1.25 o -3 6 2 3.39 2.23 0.88 o -2 6 2 5.54 5.39 1.15 o -1 6 2 2.05 0.79 0.83 o 0 6 2 5.50 5.92 0.65 o 1 6 2 19.17 18.11 1.35 o 2 6 2 4.83 5.79 0.91 o 3 6 2 2.11 2.74 1.44 o -8 0 3 7.57 6.70 1.50 o -7 0 3 0.35 0.99 0.76 o -6 0 3 14.19 13.97 1.37 o -5 0 3 0.32 -0.13 0.70 o -4 0 3 0.56 1.10 0.49 o -3 0 3 3.57 27.68 1.65 o -2 0 3 54.44 61.18 1.52 o -1 0 3 7378.29 6647.25 50.42 o 0 0 3 544.80 511.85 2.33 o 1 0 3 115.98 108.98 1.71 o 2 0 3 82.15 85.05 1.88 o 3 0 3 607.46 594.15 5.33 o 4 0 3 269.29 295.56 4.30 o 5 0 3 44.90 42.20 2.03 o 6 0 3 47.17 47.24 2.42 o 7 0 3 0.06 -0.54 0.85 o 8 0 3 1.52 4.28 1.13 o -8 1 3 1.53 1.11 0.92 o -7 1 3 18.14 16.96 1.26 o -6 1 3 17.65 17.14 1.56 o -5 1 3 12.24 13.63 0.82 o -4 1 3 26.48 27.18 1.02 o -3 1 3 58.65 55.23 1.28 o -2 1 3 772.04 795.03 40.14 o -1 1 3 312.00 323.60 8.46 o 0 1 3 63.02 57.94 1.64 o 1 1 3 95.57 81.69 2.36 o 2 1 3 65.02 58.34 1.20 o 3 1 3 292.38 320.49 11.77 o 4 1 3 276.20 281.76 2.99 o 5 1 3 30.20 27.16 1.15 o 6 1 3 20.27 18.97 1.30 o 7 1 3 0.82 1.19 0.78 o 8 1 3 0.47 0.71 0.80 o -8 2 3 2.06 2.76 0.89 o -7 2 3 17.21 16.03 1.34 o -6 2 3 3.02 2.48 0.70 o -5 2 3 14.93 14.83 1.12 o -4 2 3 8.33 8.05 0.67 o -3 2 3 138.52 161.73 8.25 o -2 2 3 295.36 335.54 15.02 o -1 2 3 26.44 26.67 1.59 o 0 2 3 76.16 69.04 1.50 o 1 2 3 91.28 82.82 1.48 o 2 2 3 79.94 76.70 1.51 o 3 2 3 11.58 13.67 2.65 o 4 2 3 43.14 38.68 1.68 o 5 2 3 45.55 43.20 4.09 o 6 2 3 14.09 15.85 1.10 o 7 2 3 4.72 5.64 0.86 o -7 3 3 3.09 5.34 0.88 o -6 3 3 6.99 7.90 1.50 o -5 3 3 7.02 6.78 0.88 o -4 3 3 1.98 2.39 0.53 o -3 3 3 25.74 27.82 1.13 o -2 3 3 24.04 30.06 1.11 o -1 3 3 173.87 190.32 2.34 o 0 3 3 219.88 240.12 1.84 o 1 3 3 30.14 26.63 1.50 o 2 3 3 2.07 1.67 0.46 o 3 3 3 37.51 37.86 1.94 o 4 3 3 53.90 50.42 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449.41 471.52 3.70 o 0 0 4 163.74 172.89 1.98 o 1 0 4 521.98 476.32 3.90 o 2 0 4 76.72 69.18 1.91 o 3 0 4 8.25 10.51 0.86 o 4 0 4 12.43 15.78 1.90 o 5 0 4 0.05 0.63 0.64 o 6 0 4 132.45 124.84 3.99 o 7 0 4 22.03 22.86 1.95 o -8 1 4 1.66 1.47 0.83 o -7 1 4 11.28 10.25 0.99 o -6 1 4 2.75 3.17 0.69 o -5 1 4 15.82 15.26 1.02 o -4 1 4 99.03 104.78 1.93 o -3 1 4 333.56 361.60 2.93 o -2 1 4 1.14 1.06 0.69 o -1 1 4 36.78 34.75 1.21 o 0 1 4 841.39 827.36 10.48 o 1 1 4 61.30 62.73 2.37 o 2 1 4 89.34 96.32 1.57 o 3 1 4 9.76 9.65 0.64 o 4 1 4 1.84 1.84 1.29 o 5 1 4 61.79 59.20 1.73 o 6 1 4 33.70 32.89 2.35 o 7 1 4 12.55 12.69 1.43 o -8 2 4 15.12 15.03 1.94 o -7 2 4 2.45 1.33 0.76 o -6 2 4 0.03 -0.22 0.61 o -5 2 4 5.79 5.19 0.70 o -4 2 4 17.35 16.59 1.29 o -3 2 4 422.63 437.94 4.42 o -2 2 4 131.37 142.64 5.49 o -1 2 4 29.68 27.23 0.91 o 0 2 4 476.56 501.12 7.21 o 1 2 4 267.21 270.03 3.49 o 2 2 4 46.06 40.18 1.16 o 3 2 4 81.88 78.46 4.41 o 4 2 4 6.38 6.14 0.71 o 5 2 4 144.77 151.55 2.86 o 6 2 4 6.02 6.53 1.35 o 7 2 4 3.98 4.95 1.10 o -7 3 4 10.89 10.23 1.59 o -6 3 4 17.72 17.45 1.30 o -5 3 4 6.84 6.39 0.95 o -4 3 4 20.79 21.41 1.78 o -3 3 4 131.84 132.32 2.41 o -2 3 4 10.22 11.76 0.84 o -1 3 4 107.47 111.00 1.96 o 0 3 4 160.07 166.25 2.37 o 1 3 4 54.82 55.34 2.52 o 2 3 4 11.40 10.97 0.75 o 3 3 4 45.67 42.21 1.46 o 4 3 4 30.05 32.12 1.41 o 5 3 4 47.82 47.61 1.85 o 6 3 4 21.29 25.90 2.52 o -6 4 4 9.03 10.18 1.05 o -5 4 4 13.13 13.65 1.16 o -4 4 4 1.96 2.34 0.91 o -3 4 4 1.60 2.65 0.99 o -2 4 4 63.40 64.96 1.79 o -1 4 4 124.87 124.07 8.04 o 0 4 4 12.29 11.82 0.89 o 1 4 4 34.39 30.96 1.30 o 2 4 4 6.81 7.59 0.82 o 3 4 4 33.92 29.91 1.42 o 4 4 4 12.62 13.57 1.09 o 5 4 4 8.25 9.36 1.00 o 6 4 4 10.80 10.92 1.17 o -5 5 4 4.35 5.43 1.21 o -4 5 4 2.92 2.24 0.82 o -3 5 4 0.85 0.63 1.49 o -2 5 4 28.16 29.92 1.46 o -1 5 4 58.78 58.06 1.99 o 0 5 4 29.11 26.34 1.00 o 1 5 4 4.54 5.05 0.78 o 2 5 4 0.89 0.86 0.78 o 3 5 4 6.40 6.11 0.90 o 4 5 4 3.38 4.47 0.90 o -3 6 4 4.89 4.63 1.05 o -2 6 4 0.49 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