#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:23:29 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181036 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/16/2211672.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_2211672_Fobs loop_ _publ_author_name 'He, Long' 'Yang, Hai-Lan' 'Kang, Tai-Ran' _publ_section_title ; 1,4-Dihydroxy-4-phenylbutan-2-one ; _journal_coeditor_code XU2144 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o5656 _journal_page_last o5657 _journal_volume 62 _journal_year 2006 _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 109.173 _cell_angle_gamma 90.000 _cell_length_a 7.9573 _cell_length_b 5.4679 _cell_length_c 11.0430 _exptl_crystal_F_000 192.00 _reflns_d_resolution_high 0.8253 _cod_data_source_file xu2144Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' HL2 in p21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 50.16 _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 85.71 76.01 0.81 o 2 0 0 1403.97 1204.31 4.13 o 3 0 0 248.71 234.46 2.17 o 4 0 0 68.84 62.69 1.26 o 5 0 0 0.31 0.00 1.03 o 6 0 0 4.09 3.66 0.95 o 7 0 0 2.12 0.00 1.49 o 8 0 0 15.99 18.15 1.42 o 9 0 0 2.62 6.25 1.33 o 2 1 0 1162.24 1170.42 23.34 o 3 1 0 533.73 509.53 40.61 o 4 1 0 124.08 122.40 1.78 o 5 1 0 31.34 30.68 2.31 o 6 1 0 21.24 20.29 1.11 o 7 1 0 18.76 18.40 1.20 o 8 1 0 11.49 13.00 2.33 o 9 1 0 5.06 3.24 1.89 o 0 2 0 633.31 636.48 20.23 o 1 2 0 540.53 621.10 3.31 o 2 2 0 215.83 225.74 4.50 o 3 2 0 118.84 115.18 1.72 o 4 2 0 396.57 379.07 3.36 o 5 2 0 16.75 15.11 1.16 o 6 2 0 19.47 21.11 1.20 o 7 2 0 34.00 34.13 1.56 o 8 2 0 4.21 3.81 1.69 o 1 3 0 78.12 83.15 3.28 o 2 3 0 85.69 91.29 1.67 o 3 3 0 0.88 0.36 1.06 o 4 3 0 42.60 38.24 1.34 o 5 3 0 106.07 105.41 8.29 o 6 3 0 10.65 10.01 0.99 o 7 3 0 19.37 18.81 1.38 o 8 3 0 16.60 17.40 1.52 o 0 4 0 15.47 15.31 0.73 o 1 4 0 11.72 12.92 2.02 o 2 4 0 2.37 1.82 0.79 o 3 4 0 16.87 15.47 1.47 o 4 4 0 17.75 18.46 1.12 o 5 4 0 21.93 25.37 1.37 o 6 4 0 20.20 19.46 2.12 o 7 4 0 10.42 6.94 1.35 o 1 5 0 46.23 40.73 1.58 o 2 5 0 30.03 26.05 1.51 o 3 5 0 27.81 24.50 1.39 o 4 5 0 10.07 8.33 1.83 o 5 5 0 4.51 4.26 1.12 o 0 6 0 7.28 7.02 1.07 o 1 6 0 8.29 6.91 1.03 o 2 6 0 19.25 19.97 2.11 o 3 6 0 1.20 0.00 1.51 o -9 0 1 5.17 3.42 1.32 o -8 0 1 8.28 10.83 1.27 o -7 0 1 3.09 0.93 1.45 o -6 0 1 47.41 46.20 1.48 o -5 0 1 8.47 9.16 0.74 o -4 0 1 52.39 57.17 1.17 o -3 0 1 892.84 872.64 2.70 o -2 0 1 505.58 488.56 2.42 o -1 0 1 100.32 84.39 0.75 o 0 0 1 153.16 141.04 0.83 o 1 0 1 710.69 689.38 2.51 o 2 0 1 1.29 0.51 0.86 o 3 0 1 59.51 58.98 1.14 o 4 0 1 90.28 79.81 1.49 o 5 0 1 174.84 170.58 2.64 o 6 0 1 24.90 25.21 1.37 o 7 0 1 84.71 81.13 2.38 o 8 0 1 1.49 1.55 1.45 o -9 1 1 0.74 0.11 1.73 o -8 1 1 4.95 4.67 1.60 o -7 1 1 43.50 43.73 6.07 o -6 1 1 25.85 27.83 1.16 o -5 1 1 4.17 3.11 0.92 o -4 1 1 362.92 379.62 22.55 o -3 1 1 874.60 923.76 18.15 o -2 1 1 770.26 785.82 6.49 o -1 1 1 459.20 493.66 48.02 o 1 1 1 707.39 691.42 13.13 o 2 1 1 191.23 185.08 1.75 o 3 1 1 176.34 169.22 8.65 o 4 1 1 56.88 60.68 5.95 o 5 1 1 24.70 22.55 1.10 o 6 1 1 34.30 33.52 1.37 o 7 1 1 18.29 20.23 1.24 o 8 1 1 6.09 8.08 1.55 o -8 2 1 0.67 0.00 1.59 o -7 2 1 42.40 45.69 1.91 o -6 2 1 11.68 12.47 1.71 o -5 2 1 39.59 38.42 1.44 o -4 2 1 283.12 268.36 9.78 o -3 2 1 97.31 101.09 4.47 o -2 2 1 307.43 299.87 25.74 o -1 2 1 227.43 243.61 6.53 o 0 2 1 60.32 59.60 2.51 o 1 2 1 65.59 61.10 4.64 o 2 2 1 167.88 168.28 4.13 o 3 2 1 110.39 100.43 1.65 o 4 2 1 130.13 135.23 4.39 o 5 2 1 80.60 78.91 1.85 o 6 2 1 21.67 22.84 1.22 o 7 2 1 23.62 26.79 1.42 o 8 2 1 15.77 19.70 1.42 o -8 3 1 1.36 0.87 1.76 o -7 3 1 12.38 15.84 4.91 o -6 3 1 16.56 17.38 1.17 o -5 3 1 36.43 32.78 1.38 o -4 3 1 13.03 13.68 3.24 o -3 3 1 66.53 67.76 2.63 o -2 3 1 204.84 195.69 2.28 o -1 3 1 173.12 182.15 2.16 o 0 3 1 167.95 180.53 1.77 o 1 3 1 143.67 158.66 5.86 o 2 3 1 1.47 1.82 0.94 o 3 3 1 14.15 13.89 1.15 o 4 3 1 35.85 34.00 1.29 o 5 3 1 98.49 91.90 2.23 o 6 3 1 7.32 5.77 1.17 o 7 3 1 36.92 36.48 1.78 o -7 4 1 0.59 0.85 1.71 o -6 4 1 1.34 0.86 1.47 o -5 4 1 18.56 19.07 1.34 o -4 4 1 36.38 36.16 1.75 o -3 4 1 9.24 10.26 3.30 o -2 4 1 71.95 74.90 1.76 o -1 4 1 38.12 41.84 1.31 o 0 4 1 30.36 32.89 3.59 o 1 4 1 22.96 18.23 1.05 o 2 4 1 38.83 38.50 2.16 o 3 4 1 56.46 51.07 3.03 o 4 4 1 13.64 12.04 1.04 o 5 4 1 38.72 36.91 1.69 o 6 4 1 9.88 8.78 1.70 o -6 5 1 1.45 2.23 1.36 o -5 5 1 10.62 10.59 1.27 o -4 5 1 3.97 1.28 1.52 o -3 5 1 0.45 0.00 1.38 o -2 5 1 14.54 12.24 1.12 o -1 5 1 9.93 8.93 0.97 o 0 5 1 13.98 13.25 0.84 o 1 5 1 24.95 25.56 1.25 o 2 5 1 28.26 28.63 3.79 o 3 5 1 15.60 16.71 1.15 o 4 5 1 3.68 4.64 1.09 o 5 5 1 4.53 6.41 2.65 o -4 6 1 2.38 2.39 1.65 o -3 6 1 1.51 2.19 1.64 o -2 6 1 5.51 3.90 2.39 o -1 6 1 25.62 24.27 1.81 o 0 6 1 0.34 2.40 1.84 o 1 6 1 12.81 9.54 1.81 o 2 6 1 1.04 0.98 1.45 o 3 6 1 0.58 0.00 1.63 o -9 0 2 9.82 7.92 1.47 o -8 0 2 2.72 2.77 1.04 o -7 0 2 56.17 57.88 1.40 o -6 0 2 5.40 5.31 0.94 o -5 0 2 8.92 8.95 0.76 o -4 0 2 4.80 4.85 0.56 o -3 0 2 975.88 864.27 2.68 o -2 0 2 181.17 183.39 1.11 o -1 0 2 241.42 214.45 2.79 o 0 0 2 8.00 7.38 0.46 o 1 0 2 2515.90 2707.14 8.53 o 2 0 2 173.12 168.72 1.69 o 3 0 2 265.06 243.11 2.39 o 4 0 2 0.00 0.23 0.96 o 5 0 2 7.56 8.32 1.01 o 6 0 2 82.80 82.35 2.19 o 7 0 2 1.02 0.00 1.54 o 8 0 2 1.81 3.19 0.95 o -9 1 2 20.53 27.79 2.13 o -8 1 2 51.89 59.44 5.08 o -7 1 2 62.98 62.75 2.52 o -6 1 2 78.99 84.60 6.82 o -5 1 2 5.01 5.01 0.93 o -4 1 2 188.71 181.49 11.60 o -3 1 2 178.89 176.07 2.10 o -2 1 2 107.00 113.57 5.68 o -1 1 2 79.68 84.01 4.26 o 1 1 2 296.80 310.62 2.91 o 2 1 2 71.65 64.73 1.17 o 3 1 2 273.98 274.32 11.97 o 4 1 2 144.79 137.70 5.24 o 5 1 2 51.45 51.82 1.53 o 6 1 2 1.64 2.90 0.79 o 7 1 2 23.40 25.90 1.38 o 8 1 2 9.21 4.84 1.98 o -9 2 2 3.75 3.00 2.69 o -8 2 2 9.23 7.38 1.37 o -7 2 2 32.63 32.72 2.60 o -6 2 2 3.90 2.63 1.42 o -5 2 2 38.25 35.03 1.75 o -4 2 2 21.05 18.90 1.19 o -3 2 2 290.30 274.40 8.11 o -2 2 2 59.22 69.11 3.06 o -1 2 2 38.53 42.74 4.32 o 0 2 2 30.88 29.36 0.69 o 1 2 2 9.08 8.90 0.56 o 2 2 2 268.61 253.00 2.97 o 3 2 2 18.50 18.31 1.49 o 4 2 2 32.78 35.80 1.21 o 5 2 2 85.89 79.75 1.93 o 6 2 2 5.20 5.76 1.07 o 7 2 2 1.49 1.27 1.48 o 8 2 2 2.07 1.66 1.35 o -8 3 2 0.31 0.93 1.53 o -7 3 2 8.56 11.77 2.82 o -6 3 2 1.38 1.23 1.50 o -5 3 2 67.42 63.52 1.75 o -4 3 2 45.26 43.69 3.51 o -3 3 2 55.42 56.37 1.86 o -2 3 2 78.01 93.38 3.46 o -1 3 2 59.17 63.92 4.10 o 0 3 2 128.76 142.38 6.20 o 1 3 2 24.99 32.59 2.66 o 2 3 2 38.97 48.98 1.32 o 3 3 2 0.28 0.00 1.04 o 4 3 2 25.84 25.54 1.25 o 5 3 2 28.55 29.69 1.71 o 6 3 2 22.51 20.84 2.10 o 7 3 2 6.54 8.87 1.62 o -7 4 2 6.31 6.87 1.09 o -6 4 2 0.60 0.00 1.70 o -5 4 2 4.26 5.34 0.96 o -4 4 2 73.59 73.77 1.99 o -3 4 2 155.87 154.50 7.32 o -2 4 2 10.23 8.55 1.21 o -1 4 2 8.90 7.95 0.80 o 0 4 2 8.99 12.18 2.85 o 1 4 2 35.01 30.06 1.44 o 2 4 2 15.14 14.16 0.98 o 3 4 2 2.03 2.38 1.10 o 4 4 2 14.01 11.35 1.63 o 5 4 2 2.24 2.32 1.34 o 6 4 2 0.88 0.00 1.55 o -6 5 2 1.54 0.45 1.80 o -5 5 2 1.93 1.14 1.64 o -4 5 2 15.11 17.12 1.26 o -3 5 2 6.06 7.13 0.85 o -2 5 2 78.02 86.38 2.16 o -1 5 2 2.65 2.27 1.28 o 0 5 2 2.58 2.43 0.78 o 1 5 2 41.74 40.83 3.03 o 2 5 2 4.03 3.38 1.40 o 3 5 2 14.82 13.94 1.12 o 4 5 2 6.84 6.89 4.04 o 5 5 2 0.17 0.79 1.47 o -4 6 2 4.56 1.49 1.88 o -3 6 2 0.68 0.00 1.68 o -2 6 2 1.22 1.56 1.43 o -1 6 2 5.83 7.30 1.02 o 0 6 2 12.52 10.43 1.01 o 1 6 2 7.62 4.16 2.52 o 2 6 2 17.96 16.56 1.34 o 3 6 2 1.59 1.24 1.50 o -9 0 3 0.00 1.20 1.20 o -8 0 3 19.27 21.47 1.51 o -7 0 3 88.56 95.39 2.56 o -6 0 3 0.76 0.38 1.24 o -5 0 3 21.21 20.84 1.11 o -4 0 3 13.46 12.72 0.90 o -3 0 3 61.66 51.83 1.05 o -2 0 3 1.53 0.53 1.01 o -1 0 3 39.36 36.99 0.81 o 0 0 3 1385.01 1445.69 5.45 o 1 0 3 990.04 846.80 3.02 o 2 0 3 2.43 2.89 0.58 o 3 0 3 84.42 76.35 1.49 o 4 0 3 7.21 6.75 0.68 o 5 0 3 38.95 36.84 1.42 o 6 0 3 0.05 0.00 1.22 o 7 0 3 0.16 86.86 48.05 o 8 0 3 0.31 1.83 1.31 o -9 1 3 7.76 7.43 2.01 o -8 1 3 5.56 8.84 0.92 o -7 1 3 34.39 37.64 4.76 o -6 1 3 51.50 48.60 1.65 o -5 1 3 12.05 10.73 0.94 o -4 1 3 61.33 63.19 3.15 o -3 1 3 358.47 371.35 14.03 o -2 1 3 430.46 527.80 13.67 o -1 1 3 204.50 248.22 3.68 o 0 1 3 888.14 902.91 53.79 o 1 1 3 210.46 208.83 1.95 o 2 1 3 163.28 174.52 2.93 o 3 1 3 31.74 34.03 3.92 o 4 1 3 15.67 17.92 0.90 o 5 1 3 26.13 23.86 2.56 o 6 1 3 3.17 1.31 1.48 o 7 1 3 5.94 4.29 1.68 o 8 1 3 1.68 2.48 1.54 o -9 2 3 8.19 5.77 1.83 o -8 2 3 5.30 3.62 1.41 o -7 2 3 35.49 31.41 2.74 o -6 2 3 42.18 40.37 1.64 o -5 2 3 40.90 41.20 1.49 o -4 2 3 85.04 88.47 1.67 o -3 2 3 220.14 232.25 4.49 o -2 2 3 97.34 109.45 1.56 o -1 2 3 319.73 351.80 19.23 o 0 2 3 6.61 6.71 0.48 o 1 2 3 80.42 79.40 2.26 o 2 2 3 50.53 47.24 4.00 o 3 2 3 9.30 7.81 0.75 o 4 2 3 27.06 28.54 1.15 o 5 2 3 29.94 26.60 1.35 o 6 2 3 2.11 1.18 1.37 o 7 2 3 6.90 8.41 1.06 o -8 3 3 1.75 1.74 1.25 o -7 3 3 1.88 1.30 1.56 o -6 3 3 69.97 68.00 3.42 o -5 3 3 11.03 10.66 0.97 o -4 3 3 218.90 228.95 10.98 o -3 3 3 32.23 36.46 1.19 o -2 3 3 10.50 11.75 0.77 o -1 3 3 32.89 34.44 1.24 o 0 3 3 22.82 20.62 0.74 o 1 3 3 42.35 46.54 1.27 o 2 3 3 67.32 76.77 5.59 o 3 3 3 1.34 0.99 0.76 o 4 3 3 13.94 14.52 1.02 o 5 3 3 52.45 53.49 2.92 o 6 3 3 3.52 7.75 3.96 o 7 3 3 1.50 0.11 1.57 o -7 4 3 5.35 6.81 1.88 o -6 4 3 6.21 8.19 1.86 o -5 4 3 25.73 19.58 2.73 o -4 4 3 4.47 5.86 1.15 o -3 4 3 87.50 80.66 5.29 o -2 4 3 170.42 164.50 4.98 o -1 4 3 79.88 77.69 5.05 o 0 4 3 9.15 8.50 0.76 o 1 4 3 12.33 10.86 0.90 o 2 4 3 37.93 34.98 1.86 o 3 4 3 2.57 0.50 1.45 o 4 4 3 15.61 13.56 1.14 o 5 4 3 9.69 9.73 1.00 o 6 4 3 1.43 0.55 1.61 o -6 5 3 2.84 1.33 1.77 o -5 5 3 4.59 7.40 1.51 o -4 5 3 12.16 10.53 1.25 o -3 5 3 2.71 1.40 1.50 o -2 5 3 68.76 74.33 3.28 o -1 5 3 50.51 50.62 1.72 o 0 5 3 29.56 27.90 1.96 o 1 5 3 22.45 21.20 1.28 o 2 5 3 0.70 1.05 1.37 o 3 5 3 21.74 21.22 1.88 o 4 5 3 15.42 13.99 1.45 o -3 6 3 3.66 5.43 2.71 o -2 6 3 1.56 3.35 1.07 o -1 6 3 8.79 8.02 1.98 o 0 6 3 15.83 14.51 2.17 o 1 6 3 0.57 0.87 1.55 o 2 6 3 12.76 12.63 1.29 o -9 0 4 13.89 10.90 1.62 o -8 0 4 1.65 0.71 1.63 o -7 0 4 2.25 0.74 1.46 o -6 0 4 274.66 262.12 1.98 o -5 0 4 70.13 66.07 1.68 o -4 0 4 7.14 6.35 0.87 o -3 0 4 112.26 110.44 1.53 o -2 0 4 6.47 5.48 1.07 o -1 0 4 59.79 59.61 1.03 o 0 0 4 198.21 186.47 1.81 o 1 0 4 48.82 50.19 1.06 o 2 0 4 19.34 17.75 0.78 o 3 0 4 59.78 57.30 1.40 o 4 0 4 94.13 88.75 1.93 o 5 0 4 78.68 74.44 1.87 o 6 0 4 18.80 19.76 1.39 o 7 0 4 4.81 3.97 1.59 o -9 1 4 15.21 14.62 1.87 o -8 1 4 15.31 18.68 1.52 o -7 1 4 79.12 83.07 2.51 o -6 1 4 93.45 94.43 2.16 o -5 1 4 57.22 52.50 1.59 o -4 1 4 20.39 20.39 1.43 o -3 1 4 1028.99 1232.16 12.72 o -2 1 4 581.22 793.19 21.07 o -1 1 4 89.67 104.60 3.82 o 0 1 4 2.82 3.12 0.43 o 1 1 4 271.59 266.79 10.67 o 2 1 4 111.78 119.58 1.81 o 3 1 4 50.54 52.73 1.40 o 4 1 4 74.30 81.43 2.07 o 5 1 4 6.10 6.84 1.30 o 6 1 4 17.41 17.82 1.21 o 7 1 4 6.80 7.58 1.92 o -9 2 4 6.36 3.74 2.08 o -8 2 4 39.65 38.78 2.32 o -7 2 4 9.68 5.57 1.67 o -6 2 4 117.60 110.95 2.51 o -5 2 4 28.56 28.85 1.45 o -4 2 4 168.35 165.07 2.28 o -3 2 4 66.47 69.15 1.43 o -2 2 4 591.38 673.29 29.95 o -1 2 4 141.23 175.80 5.46 o 0 2 4 48.17 50.58 0.95 o 1 2 4 89.89 81.01 2.86 o 2 2 4 21.41 21.83 0.94 o 3 2 4 13.71 13.83 0.87 o 4 2 4 1.13 0.07 1.21 o 5 2 4 54.72 50.85 1.73 o 6 2 4 2.34 2.45 1.95 o 7 2 4 7.69 8.47 1.35 o -8 3 4 6.62 5.49 2.28 o -7 3 4 34.12 37.16 3.11 o -6 3 4 15.23 15.10 1.29 o -5 3 4 136.08 140.65 9.22 o -4 3 4 118.68 127.14 4.12 o -3 3 4 206.08 243.62 2.82 o -2 3 4 20.51 24.28 1.08 o -1 3 4 8.69 8.68 0.74 o 0 3 4 60.49 68.91 5.23 o 1 3 4 21.65 23.89 1.04 o 2 3 4 0.89 1.90 1.05 o 3 3 4 5.43 4.68 0.95 o 4 3 4 11.30 12.00 1.00 o 5 3 4 15.12 16.33 1.21 o 6 3 4 2.45 0.48 1.66 o -7 4 4 19.36 20.94 1.69 o -6 4 4 1.91 2.43 1.55 o -5 4 4 16.31 15.06 3.52 o -4 4 4 87.92 94.52 2.75 o -3 4 4 73.17 79.00 7.61 o -2 4 4 133.43 137.16 8.15 o -1 4 4 43.93 46.59 1.53 o 0 4 4 61.96 58.80 1.35 o 1 4 4 1.14 0.00 1.38 o 2 4 4 11.53 9.19 0.95 o 3 4 4 13.61 12.70 1.04 o 4 4 4 0.31 0.00 1.30 o 5 4 4 3.78 2.01 1.15 o -6 5 4 1.24 0.93 1.71 o -5 5 4 9.95 11.63 1.33 o -4 5 4 24.54 25.75 1.51 o -3 5 4 1.17 1.47 1.08 o -2 5 4 7.98 8.69 1.12 o -1 5 4 21.80 24.13 1.40 o 0 5 4 8.12 7.90 0.81 o 1 5 4 3.51 4.37 1.05 o 2 5 4 19.73 22.61 1.38 o 3 5 4 11.11 12.72 4.27 o 4 5 4 11.99 12.36 1.32 o -3 6 4 0.49 0.06 1.64 o -2 6 4 1.96 1.63 1.44 o -1 6 4 0.25 0.00 1.78 o 0 6 4 2.01 1.35 1.14 o 1 6 4 23.85 21.63 1.76 o -9 0 5 9.08 9.12 2.00 o -8 0 5 4.10 3.40 1.25 o -7 0 5 1.53 1.78 1.45 o -6 0 5 517.99 520.82 2.71 o -5 0 5 156.35 160.23 1.66 o -4 0 5 112.05 120.90 1.48 o -3 0 5 242.46 214.54 2.22 o -2 0 5 12.81 11.27 0.70 o -1 0 5 2.69 2.72 0.62 o 0 0 5 662.72 679.11 2.78 o 1 0 5 585.69 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