#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:47:52 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181097 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/77/2217760.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_2217760_Fobs loop_ _publ_author_name 'Yang, Zuxing' 'Wei, Siping' 'Wang, Wenhai' 'Chen, Hua' 'Lan, Jingbo' _publ_section_title ; (S)-2-(1H-Imidazol-1-yl)-3-phenylpropanol ; _journal_coeditor_code EZ2119 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o631 _journal_volume 64 _journal_year 2008 _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 90.130 _cell_angle_gamma 90.000 _cell_length_a 8.0211 _cell_length_b 6.0693 _cell_length_c 11.6292 _exptl_crystal_F_000 216.00 _reflns_d_resolution_high 0.8276 _cod_data_source_file ez2119Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 61.99 _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 41.17 38.69 0.83 o 2 0 0 26.20 29.77 0.79 o 3 0 0 59.44 56.12 1.63 o 4 0 0 884.74 919.30 6.79 o 5 0 0 32.65 30.80 1.91 o 6 0 0 0.27 1.99 1.13 o 7 0 0 0.00 0.00 1.50 o 8 0 0 4.13 5.68 1.60 o 9 0 0 2.94 4.11 1.84 o 1 1 0 560.11 466.74 56.08 o 2 1 0 433.04 410.22 48.72 o 3 1 0 71.78 69.20 4.78 o 4 1 0 38.13 38.18 3.54 o 5 1 0 42.30 46.47 1.54 o 6 1 0 42.73 45.79 1.78 o 7 1 0 34.40 37.61 1.74 o 8 1 0 4.57 2.00 1.32 o 9 1 0 0.21 0.94 0.76 o 0 2 0 648.98 608.44 3.19 o 1 2 0 406.02 375.27 29.50 o 2 2 0 150.53 151.69 21.93 o 3 2 0 1.99 1.59 0.72 o 4 2 0 97.09 101.82 11.06 o 5 2 0 1.02 0.00 1.00 o 6 2 0 37.05 39.67 3.34 o 7 2 0 21.87 21.81 1.64 o 8 2 0 8.85 9.38 1.82 o 9 2 0 5.81 5.82 1.58 o 1 3 0 36.55 33.25 2.73 o 2 3 0 57.33 61.23 7.98 o 3 3 0 29.62 27.44 4.58 o 4 3 0 36.42 36.34 3.09 o 5 3 0 86.51 82.11 9.25 o 6 3 0 67.18 67.12 8.40 o 7 3 0 0.12 0.66 1.17 o 8 3 0 1.43 1.03 1.31 o 0 4 0 15.73 14.88 1.18 o 1 4 0 22.85 22.90 1.55 o 2 4 0 43.05 41.94 7.13 o 3 4 0 28.12 25.82 5.49 o 4 4 0 7.94 7.21 1.35 o 5 4 0 6.17 4.55 1.34 o 6 4 0 13.51 12.21 5.59 o 7 4 0 6.81 4.66 1.62 o 8 4 0 1.05 0.52 1.43 o 1 5 0 3.14 2.32 1.34 o 2 5 0 14.93 17.46 1.06 o 3 5 0 24.72 20.85 1.51 o 4 5 0 0.94 1.22 1.27 o 5 5 0 1.47 1.59 1.35 o 6 5 0 4.97 6.86 0.90 o 7 5 0 0.25 0.00 1.14 o 0 6 0 45.83 45.56 2.44 o 1 6 0 33.01 37.73 1.61 o 2 6 0 2.57 2.86 2.07 o 3 6 0 5.70 4.16 1.75 o 4 6 0 28.61 28.79 5.92 o 5 6 0 0.08 0.04 1.44 o 1 7 0 3.52 4.72 1.25 o 2 7 0 7.41 7.72 4.08 o -9 0 1 1.41 1.62 1.79 o -8 0 1 3.67 3.07 1.63 o -7 0 1 0.29 0.00 1.63 o -6 0 1 10.46 14.18 1.47 o -5 0 1 111.39 106.12 2.98 o -4 0 1 171.23 178.34 3.23 o -3 0 1 1.16 1.71 0.81 o -2 0 1 2392.94 2380.75 30.97 o -1 0 1 222.18 200.92 1.48 o 0 0 1 261.65 261.55 1.30 o 1 0 1 2008.54 1929.69 19.55 o 2 0 1 5.60 4.21 0.85 o 3 0 1 875.18 870.98 5.76 o 4 0 1 311.67 311.72 4.03 o 5 0 1 37.31 44.42 2.13 o 6 0 1 113.49 112.83 3.48 o 7 0 1 35.07 31.53 2.62 o 8 0 1 24.16 24.83 2.47 o 9 0 1 0.06 0.00 1.80 o -9 1 1 5.03 7.27 1.48 o -8 1 1 12.55 12.64 3.10 o -7 1 1 17.55 14.18 2.18 o -6 1 1 17.18 17.69 1.25 o -5 1 1 76.58 82.35 1.94 o -4 1 1 76.66 77.47 6.83 o -3 1 1 12.62 11.26 0.80 o -2 1 1 825.02 792.28 64.55 o -1 1 1 3843.30 3883.87 212.90 o 0 1 1 2219.03 2392.23 86.98 o 1 1 1 317.74 278.79 23.80 o 2 1 1 788.92 759.28 68.28 o 3 1 1 232.78 235.19 14.31 o 4 1 1 170.48 181.46 9.54 o 5 1 1 0.92 1.71 0.50 o 6 1 1 67.00 66.54 1.95 o 7 1 1 1.08 0.09 1.16 o 8 1 1 1.82 0.00 1.29 o 9 1 1 2.25 1.71 1.59 o -9 2 1 5.51 4.44 1.60 o -8 2 1 13.39 11.11 4.26 o -7 2 1 21.17 22.12 1.71 o -6 2 1 74.62 71.50 6.40 o -5 2 1 3.83 4.30 0.90 o -4 2 1 6.58 6.76 0.86 o -3 2 1 65.09 66.48 7.88 o -2 2 1 80.24 83.70 12.54 o -1 2 1 9.98 10.25 0.52 o 0 2 1 226.33 226.76 8.83 o 1 2 1 608.86 602.28 35.53 o 2 2 1 72.30 73.55 9.40 o 3 2 1 136.31 140.06 17.69 o 4 2 1 344.45 348.10 39.51 o 5 2 1 66.78 68.57 7.96 o 6 2 1 41.73 39.55 4.24 o 7 2 1 33.14 30.42 1.99 o 8 2 1 11.07 11.78 1.67 o 9 2 1 0.87 0.43 1.42 o -8 3 1 5.47 5.38 2.06 o -7 3 1 33.44 32.56 4.94 o -6 3 1 1.17 0.79 1.11 o -5 3 1 8.59 7.33 1.28 o -4 3 1 2.30 3.31 1.18 o -3 3 1 154.25 150.72 15.70 o -2 3 1 37.34 33.49 2.97 o -1 3 1 57.88 62.58 1.19 o 0 3 1 167.23 177.20 16.23 o 1 3 1 291.63 303.17 19.10 o 2 3 1 40.90 36.62 4.35 o 3 3 1 2.40 3.30 1.06 o 4 3 1 26.54 32.09 2.13 o 5 3 1 25.10 25.17 2.64 o 6 3 1 8.84 7.32 2.16 o 7 3 1 33.90 31.86 3.20 o 8 3 1 7.72 7.58 2.43 o -8 4 1 1.47 1.38 1.45 o -7 4 1 2.67 2.17 2.07 o -6 4 1 11.56 8.98 1.56 o -5 4 1 21.62 22.89 1.67 o -4 4 1 1.79 2.10 1.16 o -3 4 1 49.57 51.54 4.43 o -2 4 1 18.70 18.24 1.42 o -1 4 1 12.50 15.85 1.19 o 0 4 1 48.74 51.56 8.54 o 1 4 1 29.39 25.64 1.62 o 2 4 1 9.20 9.30 1.15 o 3 4 1 2.99 3.55 1.63 o 4 4 1 9.58 10.20 1.85 o 5 4 1 38.97 25.09 3.42 o 6 4 1 2.82 1.37 1.88 o 7 4 1 1.32 2.22 1.77 o 8 4 1 1.08 1.18 2.13 o -7 5 1 0.12 0.00 1.36 o -6 5 1 0.58 0.85 1.36 o -5 5 1 8.79 6.89 1.48 o -4 5 1 13.04 12.65 2.82 o -3 5 1 0.44 0.28 1.24 o -2 5 1 60.70 63.60 1.82 o -1 5 1 3.29 3.10 1.36 o 0 5 1 43.97 45.15 5.65 o 1 5 1 18.92 18.18 1.76 o 2 5 1 52.96 43.50 3.55 o 3 5 1 14.25 15.13 1.72 o 4 5 1 11.20 8.20 2.38 o 5 5 1 1.98 0.00 2.31 o 6 5 1 7.01 3.42 2.55 o 7 5 1 0.36 0.59 2.08 o -5 6 1 2.96 3.65 1.52 o -4 6 1 0.21 2.27 2.08 o -3 6 1 23.38 24.97 4.02 o -2 6 1 3.33 3.68 1.46 o -1 6 1 5.03 5.37 1.24 o 0 6 1 5.36 5.15 1.24 o 1 6 1 43.69 49.01 2.55 o 2 6 1 48.68 41.01 3.98 o 3 6 1 0.64 0.00 2.11 o 4 6 1 3.80 2.93 2.34 o 5 6 1 1.69 0.00 2.46 o -2 7 1 7.17 8.55 2.13 o -1 7 1 2.47 3.31 1.59 o 0 7 1 4.08 7.19 1.08 o 1 7 1 6.45 8.62 1.64 o 2 7 1 0.90 0.00 2.56 o -9 0 2 0.02 0.00 1.81 o -8 0 2 15.72 11.83 2.26 o -7 0 2 47.06 48.22 3.08 o -6 0 2 3.36 4.69 1.39 o -5 0 2 0.05 0.91 1.01 o -4 0 2 10.05 8.74 1.35 o -3 0 2 52.91 50.02 1.58 o -2 0 2 1241.94 1260.60 5.64 o -1 0 2 161.70 163.77 1.59 o 0 0 2 449.80 422.45 2.41 o 1 0 2 584.68 587.55 3.10 o 2 0 2 84.62 77.62 1.28 o 3 0 2 2.19 1.46 0.86 o 4 0 2 99.80 115.23 2.71 o 5 0 2 145.43 138.01 2.65 o 6 0 2 18.04 17.18 1.60 o 7 0 2 19.82 19.27 2.14 o 8 0 2 47.27 48.52 3.39 o 9 0 2 1.15 2.46 1.52 o -9 1 2 0.08 0.95 1.14 o -8 1 2 4.59 5.77 1.18 o -7 1 2 79.06 80.20 9.47 o -6 1 2 26.15 20.48 1.65 o -5 1 2 44.73 42.14 1.88 o -4 1 2 110.96 117.14 8.13 o -3 1 2 32.79 33.07 2.14 o -2 1 2 815.95 782.43 36.13 o -1 1 2 48.49 45.39 0.72 o 0 1 2 1757.61 1869.29 16.17 o 1 1 2 404.23 415.58 25.44 o 2 1 2 564.17 575.05 26.97 o 3 1 2 189.33 180.55 9.15 o 4 1 2 238.65 240.98 13.93 o 5 1 2 26.40 28.66 1.44 o 6 1 2 18.24 21.27 2.17 o 7 1 2 33.54 39.08 1.73 o 8 1 2 7.63 4.86 1.73 o 9 1 2 0.07 0.00 1.16 o -9 2 2 1.02 0.85 1.41 o -8 2 2 3.69 2.91 1.47 o -7 2 2 29.95 31.28 4.05 o -6 2 2 5.68 6.25 0.82 o -5 2 2 5.64 7.97 1.76 o -4 2 2 15.98 15.51 1.35 o -3 2 2 285.60 271.69 21.07 o -2 2 2 159.48 159.94 9.47 o -1 2 2 191.61 193.87 2.72 o 0 2 2 18.12 17.93 0.88 o 1 2 2 169.62 168.94 5.71 o 2 2 2 39.52 35.47 3.21 o 3 2 2 1.99 1.07 0.76 o 4 2 2 59.23 64.94 6.24 o 5 2 2 69.43 74.18 1.98 o 6 2 2 22.52 25.95 4.56 o 7 2 2 4.51 5.44 1.32 o 8 2 2 0.37 1.48 1.33 o 9 2 2 1.17 1.95 1.35 o -8 3 2 0.05 0.45 1.10 o -7 3 2 9.67 13.42 5.97 o -6 3 2 47.11 45.42 2.34 o -5 3 2 3.48 3.53 0.78 o -4 3 2 21.85 21.55 2.87 o -3 3 2 16.28 16.99 0.96 o -2 3 2 48.08 49.14 2.11 o -1 3 2 259.55 287.00 5.14 o 0 3 2 81.96 92.40 5.98 o 1 3 2 86.89 92.79 1.48 o 2 3 2 391.87 403.36 39.25 o 3 3 2 204.49 202.16 23.86 o 4 3 2 128.22 134.69 19.38 o 5 3 2 43.14 41.45 6.26 o 6 3 2 71.12 54.94 3.85 o 7 3 2 15.75 13.40 2.41 o 8 3 2 10.80 9.05 2.45 o -8 4 2 6.03 6.19 3.18 o -7 4 2 4.50 2.89 2.63 o -6 4 2 10.79 7.57 2.09 o -5 4 2 4.68 3.66 1.22 o -4 4 2 20.77 25.08 4.00 o -3 4 2 9.16 8.59 1.15 o -2 4 2 41.77 46.96 2.30 o -1 4 2 35.20 38.37 2.81 o 0 4 2 15.75 18.07 1.16 o 1 4 2 181.84 179.30 3.39 o 2 4 2 48.61 42.94 1.97 o 3 4 2 0.89 0.61 1.60 o 4 4 2 5.49 4.46 1.01 o 5 4 2 39.76 29.93 3.39 o 6 4 2 13.51 10.47 2.39 o 7 4 2 7.36 3.83 2.39 o -6 5 2 0.37 0.00 1.49 o -5 5 2 1.93 3.20 1.41 o -4 5 2 23.31 23.59 1.49 o -3 5 2 11.52 9.48 2.31 o -2 5 2 3.92 5.51 0.98 o -1 5 2 18.15 20.05 1.55 o 0 5 2 76.10 79.67 4.27 o 1 5 2 81.59 83.58 2.70 o 2 5 2 44.59 42.36 2.38 o 3 5 2 12.54 9.84 2.50 o 4 5 2 8.04 4.89 2.29 o 5 5 2 2.09 1.32 2.01 o 6 5 2 7.77 7.62 2.54 o -5 6 2 0.36 1.62 1.10 o -4 6 2 1.62 2.03 1.84 o -3 6 2 19.00 20.25 2.03 o -2 6 2 8.34 7.26 1.21 o -1 6 2 5.36 5.96 0.96 o 0 6 2 8.99 11.48 1.64 o 1 6 2 3.59 3.37 2.37 o 2 6 2 5.92 4.08 2.33 o 3 6 2 5.61 2.86 2.52 o 4 6 2 4.13 3.42 2.41 o 5 6 2 0.43 0.00 2.23 o -2 7 2 1.86 1.80 1.60 o -1 7 2 2.10 1.91 1.79 o 0 7 2 8.60 8.43 1.38 o 1 7 2 1.29 1.94 2.61 o 2 7 2 1.25 2.65 2.32 o -9 0 3 0.00 0.00 1.92 o -8 0 3 2.25 2.67 1.73 o -7 0 3 21.59 16.97 2.21 o -6 0 3 16.65 17.97 2.14 o -5 0 3 31.54 28.36 2.01 o -4 0 3 38.66 32.83 1.69 o -3 0 3 227.45 217.78 3.35 o -2 0 3 96.45 93.38 1.89 o -1 0 3 2975.11 3013.23 31.39 o 0 0 3 1641.94 1564.20 21.11 o 1 0 3 1597.57 1633.83 22.82 o 2 0 3 67.62 63.15 1.27 o 3 0 3 152.82 146.84 2.24 o 4 0 3 0.00 0.00 0.94 o 5 0 3 137.20 140.39 3.34 o 6 0 3 1.56 2.44 1.25 o 7 0 3 0.00 0.00 1.45 o 8 0 3 0.05 0.00 1.72 o 9 0 3 0.00 2.67 1.50 o -9 1 3 7.48 6.59 1.61 o -8 1 3 2.10 1.22 1.33 o -7 1 3 7.83 7.08 1.43 o -6 1 3 17.22 15.32 1.36 o -5 1 3 19.97 20.82 1.13 o -4 1 3 68.41 68.81 2.63 o -3 1 3 255.31 257.39 9.07 o -2 1 3 201.42 191.57 8.45 o -1 1 3 1092.94 1102.53 4.22 o 0 1 3 402.35 403.00 2.16 o 1 1 3 489.14 469.67 17.70 o 2 1 3 47.15 49.28 0.87 o 3 1 3 108.32 106.21 1.37 o 4 1 3 41.62 40.20 1.40 o 5 1 3 14.92 13.71 1.32 o 6 1 3 7.31 7.80 0.85 o 7 1 3 55.31 58.40 2.23 o 8 1 3 11.40 10.79 1.48 o 9 1 3 1.41 2.00 1.36 o -9 2 3 5.52 8.86 1.50 o -8 2 3 6.35 7.79 1.40 o -7 2 3 57.45 60.78 2.65 o -6 2 3 28.31 28.18 2.93 o -5 2 3 35.56 38.38 4.78 o -4 2 3 25.20 26.83 1.32 o -3 2 3 20.92 23.54 0.82 o -2 2 3 49.44 49.81 2.06 o -1 2 3 40.31 45.83 1.65 o 0 2 3 167.51 178.45 4.68 o 1 2 3 545.51 586.53 28.92 o 2 2 3 263.08 279.21 19.31 o 3 2 3 63.06 66.05 6.35 o 4 2 3 93.86 110.06 13.09 o 5 2 3 20.48 21.41 1.11 o 6 2 3 32.46 29.60 1.84 o 7 2 3 0.30 0.00 1.19 o 8 2 3 19.78 22.16 1.90 o 9 2 3 4.64 6.44 2.84 o -8 3 3 4.66 5.42 1.46 o -7 3 3 0.95 1.83 1.05 o -6 3 3 22.93 26.79 5.42 o -5 3 3 11.40 11.28 1.26 o -4 3 3 47.72 46.51 1.77 o -3 3 3 44.16 43.31 2.33 o -2 3 3 14.99 13.66 1.80 o -1 3 3 3.51 4.05 1.46 o 0 3 3 98.12 103.52 2.78 o 1 3 3 152.48 174.18 6.24 o 2 3 3 99.66 96.47 8.61 o 3 3 3 5.04 6.03 0.63 o 4 3 3 17.72 21.85 2.08 o 5 3 3 219.75 234.95 25.08 o 6 3 3 16.73 10.87 2.66 o 7 3 3 2.41 2.32 1.91 o 8 3 3 2.65 2.67 1.19 o -7 4 3 7.38 8.24 2.49 o -6 4 3 5.13 5.93 1.35 o -5 4 3 19.34 23.00 3.46 o -4 4 3 11.71 13.76 1.39 o -3 4 3 1.20 0.89 1.04 o -2 4 3 31.27 27.60 1.57 o -1 4 3 32.82 33.42 1.16 o 0 4 3 208.77 222.92 10.98 o 1 4 3 49.62 47.40 1.86 o 2 4 3 34.74 33.47 1.72 o 3 4 3 21.62 17.51 2.48 o 4 4 3 87.63 66.95 4.11 o 5 4 3 59.39 48.22 3.78 o 6 4 3 12.81 3.94 2.57 o 7 4 3 4.08 2.60 2.26 o -6 5 3 10.25 8.64 1.81 o -5 5 3 5.92 6.88 1.16 o -4 5 3 8.26 5.03 1.71 o -3 5 3 3.72 4.80 0.98 o -2 5 3 32.79 31.22 1.38 o -1 5 3 15.07 14.63 1.01 o 0 5 3 9.23 8.45 0.91 o 1 5 3 8.06 10.09 1.39 o 2 5 3 19.60 16.30 1.80 o 3 5 3 13.26 10.42 2.57 o 4 5 3 1.45 0.91 1.94 o 5 5 3 14.90 9.06 2.80 o 6 5 3 4.48 1.89 2.50 o -5 6 3 10.04 10.04 3.05 o -4 6 3 0.68 1.07 1.45 o -3 6 3 0.42 2.08 1.37 o -2 6 3 12.03 12.64 1.41 o -1 6 3 15.10 15.19 3.35 o 0 6 3 9.61 10.43 1.02 o 1 6 3 0.86 0.00 2.19 o 2 6 3 2.03 1.46 2.08 o 3 6 3 0.92 0.00 2.22 o 4 6 3 2.61 3.41 2.14 o 5 6 3 2.90 3.44 1.49 o -2 7 3 1.49 1.16 1.75 o -1 7 3 1.57 2.44 1.70 o 0 7 3 2.29 1.37 1.78 o 1 7 3 2.73 1.65 2.50 o -9 0 4 5.56 5.32 2.28 o -8 0 4 4.10 2.96 2.00 o -7 0 4 2.47 2.36 1.31 o -6 0 4 12.40 11.34 1.04 o -5 0 4 14.04 15.25 1.45 o -4 0 4 140.43 138.46 3.27 o -3 0 4 67.78 64.91 2.04 o -2 0 4 8.73 8.47 0.64 o -1 0 4 93.34 94.92 1.59 o 0 0 4 701.23 710.23 4.36 o 1 0 4 527.33 521.26 2.73 o 2 0 4 2.01 0.71 0.93 o 3 0 4 0.00 1.47 0.47 o 4 0 4 24.13 27.20 1.75 o 5 0 4 101.85 103.98 3.13 o 6 0 4 75.41 77.68 3.06 o 7 0 4 13.97 14.34 1.31 o 8 0 4 0.04 0.21 1.43 o 9 0 4 25.54 32.45 2.95 o -9 1 4 10.05 10.28 1.85 o -8 1 4 3.43 3.79 1.18 o -7 1 4 25.13 24.95 1.73 o -6 1 4 2.25 1.54 1.50 o -5 1 4 68.13 67.40 3.96 o -4 1 4 119.42 118.42 2.27 o -3 1 4 315.26 312.69 7.95 o -2 1 4 263.29 247.48 3.15 o -1 1 4 385.70 373.33 6.99 o 0 1 4 650.08 671.28 3.05 o 1 1 4 82.35 79.87 1.93 o 2 1 4 144.57 147.05 1.59 o 3 1 4 245.04 258.02 7.14 o 4 1 4 48.65 47.39 1.26 o 5 1 4 5.23 5.23 1.05 o 6 1 4 11.24 12.78 1.68 o 7 1 4 55.57 58.25 2.22 o 8 1 4 4.05 2.60 1.38 o 9 1 4 1.03 1.40 1.25 o -8 2 4 0.72 1.57 1.41 o -7 2 4 16.75 13.71 2.80 o -6 2 4 55.88 57.67 3.39 o -5 2 4 15.23 12.41 1.27 o -4 2 4 142.85 143.40 5.53 o -3 2 4 146.03 140.53 5.06 o -2 2 4 64.73 65.39 1.24 o -1 2 4 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