#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:18:04 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181158 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/37/2223791.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_2223791_Fobs loop_ _publ_author_name 'Wang, Qiang' 'Li, Suo-Ping' _publ_section_title ; 4-Hydroxymethyl-2-methoxyphenol ; _journal_coeditor_code HB5154 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2838 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 126.877 _cell_angle_gamma 90.000 _cell_length_a 9.8476 _cell_length_b 6.1721 _cell_length_c 15.4915 _exptl_crystal_F_000 327.97 _reflns_d_resolution_high 0.8107 _cod_data_source_file hb5154Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Q in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 93.63 _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+1/2' '-x, -y, -z' 'x, -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 1 0 0 112.88 118.89 2.11 o 2 0 0 8766.46 9201.62 127.96 o 3 0 0 2299.00 2324.61 23.26 o 4 0 0 277.00 260.71 3.27 o 5 0 0 5.77 3.85 0.36 o 6 0 0 311.85 290.58 5.90 o 7 0 0 48.37 49.97 2.21 o 8 0 0 1.87 2.69 0.80 o 9 0 0 2.93 3.30 0.92 o 1 1 0 1968.40 1967.41 26.15 o 2 1 0 4764.29 4766.42 55.52 o 3 1 0 257.77 280.85 2.43 o 4 1 0 444.73 457.93 3.80 o 5 1 0 13.82 12.38 0.47 o 6 1 0 0.30 -0.16 0.21 o 7 1 0 8.24 7.09 0.73 o 8 1 0 3.81 5.83 0.93 o 9 1 0 0.38 -0.02 0.59 o 0 2 0 296.49 329.47 5.17 o 1 2 0 59.78 62.82 0.86 o 2 2 0 17.09 13.95 0.42 o 3 2 0 318.25 294.45 2.62 o 4 2 0 1016.17 1023.92 7.77 o 5 2 0 99.61 93.04 1.34 o 6 2 0 114.62 114.22 1.62 o 7 2 0 16.57 14.71 0.74 o 8 2 0 4.74 5.67 0.76 o 9 2 0 2.90 2.47 0.92 o 1 3 0 191.72 198.09 2.16 o 2 3 0 172.50 165.41 1.94 o 3 3 0 106.93 117.08 1.62 o 4 3 0 112.14 122.80 2.17 o 5 3 0 619.30 594.08 5.10 o 6 3 0 122.26 118.30 1.72 o 7 3 0 52.21 46.51 1.10 o 8 3 0 2.61 2.98 0.51 o 0 4 0 155.85 169.63 3.56 o 1 4 0 15.24 16.68 0.57 o 2 4 0 71.24 73.28 1.27 o 3 4 0 66.58 66.66 1.11 o 4 4 0 40.21 37.89 0.93 o 5 4 0 24.98 26.36 0.78 o 6 4 0 7.34 8.55 0.55 o 7 4 0 47.19 41.01 1.10 o 8 4 0 10.98 11.10 0.71 o 1 5 0 7.38 5.39 0.34 o 2 5 0 0.38 0.25 0.21 o 3 5 0 49.32 45.01 0.99 o 4 5 0 12.81 12.22 0.59 o 5 5 0 1.64 0.36 0.28 o 6 5 0 0.00 -0.20 0.28 o 7 5 0 11.56 13.69 1.54 o 0 6 0 18.50 15.70 0.92 o 1 6 0 16.30 19.65 0.63 o 2 6 0 0.15 0.08 0.39 o 3 6 0 1.60 1.44 0.38 o 4 6 0 3.29 5.33 0.75 o 5 6 0 7.94 10.15 0.98 o 1 7 0 1.00 0.73 0.71 o 2 7 0 1.47 1.70 0.84 o 3 7 0 2.57 4.59 1.21 o -10 1 1 0.14 0.78 0.51 o -9 1 1 30.82 33.69 1.46 o -8 1 1 0.01 -0.38 0.36 o -7 1 1 19.78 18.50 0.74 o -6 1 1 130.02 141.76 2.01 o -5 1 1 102.78 94.48 1.14 o -4 1 1 622.72 606.75 4.21 o -3 1 1 1325.69 1299.97 9.33 o -2 1 1 6391.25 6316.80 44.23 o -1 1 1 3192.43 2970.97 68.98 o 0 1 1 801.05 802.35 10.24 o 1 1 1 3551.00 3774.64 39.13 o 2 1 1 7.36 10.31 0.38 o 3 1 1 0.08 0.64 0.29 o 4 1 1 21.17 21.52 0.56 o 5 1 1 279.84 289.09 2.82 o 6 1 1 36.26 32.28 0.93 o 7 1 1 10.94 11.86 0.90 o 8 1 1 59.31 60.58 1.94 o 9 1 1 3.04 3.42 0.92 o -9 2 1 9.72 8.79 0.91 o -8 2 1 0.88 0.61 0.42 o -7 2 1 10.93 11.53 0.65 o -6 2 1 55.30 54.01 1.03 o -5 2 1 0.14 -0.08 0.17 o -4 2 1 560.56 540.80 4.40 o -3 2 1 451.84 478.69 3.84 o -2 2 1 642.48 646.33 4.87 o -1 2 1 26.49 26.52 0.52 o 0 2 1 1235.42 1200.53 13.29 o 1 2 1 1321.47 1395.09 9.93 o 2 2 1 269.08 263.22 2.67 o 3 2 1 3334.98 3443.05 27.59 o 4 2 1 14.01 13.24 0.49 o 5 2 1 269.87 269.86 2.76 o 6 2 1 41.97 42.08 0.99 o 7 2 1 9.60 7.42 0.60 o 8 2 1 0.28 0.67 0.48 o -9 3 1 0.38 0.50 0.51 o -8 3 1 34.07 28.20 1.05 o -7 3 1 21.34 20.38 0.94 o -6 3 1 107.34 98.67 1.51 o -5 3 1 2.75 3.34 0.35 o -4 3 1 23.16 21.13 0.91 o -3 3 1 37.08 35.44 0.82 o -2 3 1 7.33 5.82 0.28 o -1 3 1 763.42 802.72 7.03 o 0 3 1 6.95 8.35 0.44 o 1 3 1 193.07 213.47 1.99 o 2 3 1 18.76 20.43 0.47 o 3 3 1 298.49 301.25 3.24 o 4 3 1 8.52 11.38 1.45 o 5 3 1 297.24 285.04 3.28 o 6 3 1 40.13 40.19 1.19 o 7 3 1 30.71 27.87 0.90 o 8 3 1 10.99 12.45 1.65 o -8 4 1 53.68 54.03 1.29 o -7 4 1 0.04 -0.03 0.27 o -6 4 1 0.41 0.34 0.26 o -5 4 1 92.51 86.40 1.39 o -4 4 1 150.01 165.12 1.97 o -3 4 1 0.69 0.75 0.27 o -2 4 1 361.78 359.83 3.24 o -1 4 1 492.79 501.25 4.86 o 0 4 1 167.01 171.72 1.84 o 1 4 1 46.83 52.03 0.88 o 2 4 1 176.38 175.93 2.23 o 3 4 1 41.60 52.05 1.12 o 4 4 1 16.61 16.93 0.63 o 5 4 1 12.19 11.22 0.77 o 6 4 1 17.97 22.49 0.82 o 7 4 1 28.34 22.46 1.25 o -7 5 1 6.56 8.57 0.93 o -6 5 1 9.12 9.52 0.90 o -5 5 1 2.76 2.55 0.38 o -4 5 1 0.47 1.21 0.28 o -3 5 1 46.28 44.46 1.46 o -2 5 1 32.05 34.98 0.82 o -1 5 1 0.72 0.73 0.26 o 0 5 1 0.00 -0.12 0.20 o 1 5 1 6.75 7.14 0.41 o 2 5 1 0.71 2.32 0.64 o 3 5 1 20.09 18.81 0.67 o 4 5 1 1.20 1.52 0.32 o 5 5 1 0.12 -0.01 0.27 o 6 5 1 0.12 0.07 0.30 o -6 6 1 2.00 0.40 0.52 o -5 6 1 21.69 21.88 1.69 o -4 6 1 0.42 0.08 0.54 o -3 6 1 2.05 0.30 0.40 o -2 6 1 0.40 1.00 0.41 o -1 6 1 8.11 7.41 0.50 o 0 6 1 2.47 3.36 0.47 o 1 6 1 2.09 1.36 0.31 o 2 6 1 4.55 3.59 0.41 o 3 6 1 0.00 -0.14 0.26 o 4 6 1 0.72 0.25 0.31 o 5 6 1 2.04 3.52 0.92 o -4 7 1 11.54 12.71 1.11 o -3 7 1 0.86 0.81 0.49 o -2 7 1 4.66 4.26 1.06 o -1 7 1 0.79 0.19 0.66 o 0 7 1 13.99 13.27 1.02 o 1 7 1 0.15 0.97 0.51 o 2 7 1 8.16 7.45 1.39 o 3 7 1 4.02 2.76 1.03 o -10 0 2 43.35 46.81 2.53 o -9 0 2 2.88 2.62 0.84 o -8 0 2 34.75 34.50 1.84 o -7 0 2 8.79 8.89 0.99 o -6 0 2 26.72 27.39 0.87 o -5 0 2 5.77 5.86 0.40 o -4 0 2 2.23 1.48 0.22 o -3 0 2 301.84 298.53 4.01 o -2 0 2 134.05 137.48 1.67 o -1 0 2 352.98 334.17 4.91 o 0 0 2 598.08 608.61 8.69 o 1 0 2 2306.37 2338.42 24.71 o 2 0 2 1654.12 1600.47 22.63 o 3 0 2 2.32 0.38 0.21 o 4 0 2 874.32 870.29 9.44 o 5 0 2 11.07 8.43 0.94 o 6 0 2 324.27 339.61 6.92 o 7 0 2 6.93 8.08 1.15 o 8 0 2 3.59 4.18 1.01 o -10 1 2 25.01 26.15 1.39 o -9 1 2 0.32 0.22 0.48 o -8 1 2 6.04 7.01 1.29 o -7 1 2 1.53 1.70 0.48 o -6 1 2 0.50 2.07 0.30 o -5 1 2 63.62 69.51 0.94 o -4 1 2 87.83 89.46 1.07 o -3 1 2 359.21 367.02 2.59 o -2 1 2 3441.44 3118.34 32.53 o -1 1 2 1.28 1.51 0.29 o 0 1 2 324.61 312.48 2.76 o 1 1 2 3750.39 3805.33 30.47 o 2 1 2 2817.27 2961.84 25.70 o 3 1 2 579.62 572.56 5.44 o 4 1 2 475.10 511.15 4.99 o 5 1 2 1.20 1.81 0.28 o 6 1 2 19.77 19.32 1.00 o 7 1 2 3.78 4.94 0.69 o 8 1 2 44.75 43.40 1.72 o -10 2 2 10.71 9.91 1.44 o -9 2 2 8.96 11.19 0.96 o -8 2 2 145.26 153.27 2.41 o -7 2 2 19.65 17.74 0.74 o -6 2 2 88.66 84.51 1.30 o -5 2 2 303.99 297.73 2.78 o -4 2 2 35.91 45.97 0.63 o -3 2 2 986.67 935.84 6.17 o -2 2 2 1.38 3.05 0.18 o -1 2 2 13.60 6.63 0.28 o 0 2 2 8.37 11.55 0.34 o 1 2 2 451.23 415.01 3.27 o 2 2 2 50.65 54.42 1.17 o 3 2 2 213.77 250.31 2.79 o 4 2 2 65.05 58.38 1.18 o 5 2 2 35.36 30.52 0.80 o 6 2 2 10.76 10.70 0.57 o 7 2 2 11.75 10.76 0.93 o 8 2 2 19.90 19.20 1.25 o -9 3 2 0.08 0.37 0.38 o -8 3 2 69.90 69.67 1.61 o -7 3 2 8.11 7.96 0.51 o -6 3 2 362.35 361.06 3.46 o -5 3 2 11.91 11.38 0.48 o -4 3 2 0.34 0.34 0.32 o -3 3 2 961.13 932.36 7.02 o -2 3 2 65.63 68.18 0.91 o -1 3 2 516.31 531.45 4.85 o 0 3 2 408.31 458.71 4.27 o 1 3 2 269.79 311.83 2.71 o 2 3 2 31.63 30.40 0.69 o 3 3 2 8.94 10.07 0.52 o 4 3 2 17.44 19.52 0.72 o 5 3 2 2.45 1.04 0.29 o 6 3 2 64.88 54.14 1.84 o 7 3 2 16.33 15.05 0.75 o 8 3 2 3.17 1.80 0.59 o -8 4 2 0.41 -0.15 0.33 o -7 4 2 51.38 40.61 1.17 o -6 4 2 97.02 93.61 1.60 o -5 4 2 6.57 5.79 0.42 o -4 4 2 113.31 123.83 1.59 o -3 4 2 65.92 75.42 1.12 o -2 4 2 2.97 2.79 0.26 o -1 4 2 20.65 23.99 0.68 o 0 4 2 4.74 6.30 0.63 o 1 4 2 74.24 62.85 2.16 o 2 4 2 1.80 0.99 0.25 o 3 4 2 65.91 59.95 1.25 o 4 4 2 1.00 1.09 0.31 o 5 4 2 0.12 -0.33 0.25 o 6 4 2 27.55 23.82 0.86 o 7 4 2 0.11 0.08 0.33 o -8 5 2 23.89 26.50 1.45 o -7 5 2 1.53 1.62 0.55 o -6 5 2 0.04 0.25 0.37 o -5 5 2 59.26 59.80 1.82 o -4 5 2 63.57 64.73 1.81 o -3 5 2 214.06 222.04 2.85 o -2 5 2 98.87 95.02 1.37 o -1 5 2 12.28 13.97 0.78 o 0 5 2 22.32 23.96 0.75 o 1 5 2 0.12 0.09 0.22 o 2 5 2 27.95 23.09 0.80 o 3 5 2 0.01 0.39 0.28 o 4 5 2 3.57 2.15 0.40 o 5 5 2 0.31 0.06 0.30 o 6 5 2 2.96 2.46 0.45 o -6 6 2 44.39 54.69 3.84 o -5 6 2 40.49 47.41 1.76 o -4 6 2 4.58 5.06 0.69 o -3 6 2 5.71 4.47 0.73 o -2 6 2 56.57 54.22 1.69 o -1 6 2 84.42 82.39 2.07 o 0 6 2 44.37 49.03 1.27 o 1 6 2 8.96 12.23 0.88 o 2 6 2 3.22 2.88 0.54 o 3 6 2 1.75 3.63 0.57 o 4 6 2 0.00 0.36 0.40 o 5 6 2 1.99 2.34 0.69 o -4 7 2 15.22 15.72 1.31 o -3 7 2 8.89 11.55 1.02 o -2 7 2 1.93 1.62 0.54 o -1 7 2 19.81 22.98 1.01 o 0 7 2 4.48 5.25 0.61 o 1 7 2 44.18 52.02 1.85 o 2 7 2 0.66 0.64 0.57 o -10 1 3 47.21 47.78 2.93 o -9 1 3 0.11 0.15 0.40 o -8 1 3 0.08 -0.14 0.25 o -7 1 3 26.98 27.29 0.83 o -6 1 3 13.89 8.73 0.39 o -5 1 3 178.96 172.39 1.73 o -4 1 3 95.07 100.41 1.11 o -3 1 3 878.40 837.04 6.16 o -2 1 3 0.65 1.22 0.14 o -1 1 3 172.57 165.64 2.06 o 0 1 3 694.40 648.95 4.76 o 1 1 3 73.88 71.02 1.01 o 2 1 3 6.44 4.34 0.31 o 3 1 3 151.27 149.12 1.95 o 4 1 3 101.08 107.86 1.84 o 5 1 3 10.77 13.30 0.55 o 6 1 3 24.09 25.48 1.17 o 7 1 3 6.12 5.48 1.06 o 8 1 3 2.15 2.15 0.64 o -10 2 3 59.39 66.19 2.10 o -9 2 3 132.82 130.04 2.83 o -8 2 3 211.88 212.94 3.80 o -7 2 3 128.83 132.35 2.47 o -6 2 3 2.57 3.29 0.67 o -5 2 3 253.02 239.09 2.00 o -4 2 3 2.74 5.44 0.23 o -3 2 3 36.09 33.90 0.48 o -2 2 3 237.29 233.01 1.75 o -1 2 3 191.09 199.02 1.98 o 0 2 3 6.25 6.97 0.25 o 1 2 3 288.79 289.55 2.79 o 3 2 3 29.47 29.57 0.79 o 4 2 3 1.83 2.95 0.36 o 5 2 3 54.78 54.11 1.10 o 6 2 3 23.63 23.15 0.78 o 7 2 3 3.52 4.18 0.73 o 8 2 3 0.58 1.14 0.59 o -9 3 3 36.06 35.48 1.19 o -8 3 3 17.26 19.92 1.20 o -7 3 3 344.14 335.69 3.35 o -6 3 3 0.88 1.16 0.26 o -5 3 3 147.57 127.31 1.55 o -4 3 3 93.06 85.22 1.22 o -3 3 3 49.94 53.54 0.79 o -2 3 3 6.96 8.02 0.44 o -1 3 3 144.75 146.23 1.75 o 0 3 3 736.18 774.32 5.90 o 1 3 3 13.39 15.74 0.52 o 2 3 3 103.08 119.06 1.72 o 3 3 3 10.28 9.09 0.52 o 4 3 3 17.49 16.04 0.70 o 5 3 3 14.63 13.48 0.63 o 6 3 3 4.55 4.37 0.47 o 7 3 3 9.99 11.00 0.81 o -9 4 3 0.02 -0.36 0.45 o -8 4 3 5.79 5.01 0.71 o -7 4 3 32.07 31.56 1.34 o -6 4 3 0.12 -0.01 0.26 o -5 4 3 431.72 413.73 3.77 o -4 4 3 2.14 2.61 0.28 o -3 4 3 60.27 61.04 0.96 o -2 4 3 69.94 72.06 1.30 o -1 4 3 20.57 20.34 0.72 o 0 4 3 0.61 0.35 0.16 o 1 4 3 18.18 17.68 0.52 o 2 4 3 46.73 54.99 1.17 o 3 4 3 1.08 0.50 0.25 o 4 4 3 33.80 27.46 1.16 o 5 4 3 3.25 0.83 0.30 o 6 4 3 15.80 16.62 0.82 o -8 5 3 2.59 2.19 0.63 o -7 5 3 13.00 13.28 1.04 o -6 5 3 15.76 18.45 2.44 o -5 5 3 59.82 67.38 1.92 o -4 5 3 14.10 16.16 2.76 o -3 5 3 504.47 516.49 6.72 o -2 5 3 5.59 4.17 0.74 o -1 5 3 97.30 94.79 1.68 o 0 5 3 208.76 211.71 2.31 o 1 5 3 6.19 8.24 0.54 o 2 5 3 1.62 0.01 0.23 o 3 5 3 6.92 7.19 0.57 o 4 5 3 27.37 20.73 0.89 o 5 5 3 1.96 0.65 0.34 o 6 5 3 7.27 9.03 0.69 o -6 6 3 2.41 3.26 0.76 o -5 6 3 2.16 1.33 0.52 o -4 6 3 4.17 6.13 0.76 o -3 6 3 88.03 87.08 2.24 o -2 6 3 47.86 48.87 1.62 o -1 6 3 81.26 83.64 4.05 o 0 6 3 127.35 128.57 2.70 o 1 6 3 0.52 0.30 0.43 o 2 6 3 62.66 63.98 1.90 o 3 6 3 8.52 8.45 0.86 o 4 6 3 2.34 2.77 0.55 o -4 7 3 0.03 0.65 0.50 o -3 7 3 0.38 0.47 0.49 o -2 7 3 4.28 5.25 0.98 o -1 7 3 7.22 6.63 0.82 o 0 7 3 3.29 6.83 0.83 o 1 7 3 30.52 30.46 1.43 o 2 7 3 2.86 3.31 0.58 o -11 0 4 24.36 26.85 2.00 o -10 0 4 6.94 4.59 1.03 o -9 0 4 46.58 52.85 2.35 o -8 0 4 24.12 25.92 1.51 o -7 0 4 289.43 297.54 4.40 o -6 0 4 221.50 241.56 3.30 o -5 0 4 276.68 254.89 3.27 o -4 0 4 14.04 18.36 1.66 o -3 0 4 483.10 475.87 5.15 o -2 0 4 1559.35 1382.99 41.59 o -1 0 4 1295.25 1255.92 10.54 o 0 0 4 249.94 260.53 3.06 o 1 0 4 128.27 127.73 1.50 o 2 0 4 5.84 9.48 0.53 o 3 0 4 29.08 38.76 1.12 o 4 0 4 1.40 1.20 0.55 o 5 0 4 44.16 41.97 2.02 o 6 0 4 13.63 15.19 1.43 o 7 0 4 24.55 21.81 1.74 o -10 1 4 0.00 -0.08 0.42 o -9 1 4 156.17 155.87 3.03 o -8 1 4 25.10 24.89 1.69 o -7 1 4 0.78 0.59 0.24 o -6 1 4 4.46 6.04 0.62 o -5 1 4 1036.15 1037.64 7.77 o -4 1 4 159.87 158.10 1.54 o -3 1 4 433.93 449.65 3.97 o -2 1 4 985.50 947.50 8.09 o -1 1 4 1290.43 1236.17 7.96 o 0 1 4 1211.46 1243.39 8.82 o 1 1 4 353.71 383.45 3.11 o 2 1 4 8.24 4.72 0.35 o 3 1 4 4.98 2.52 0.41 o 4 1 4 40.43 37.67 1.02 o 5 1 4 18.96 18.56 0.81 o 6 1 4 27.41 31.39 1.36 o 7 1 4 0.02 -0.11 0.44 o -10 2 4 9.68 9.20 0.92 o -9 2 4 28.84 30.29 1.04 o -8 2 4 19.57 19.63 0.80 o -7 2 4 11.95 12.71 0.62 o -6 2 4 135.20 143.24 1.64 o -5 2 4 232.86 255.10 2.09 o -4 2 4 833.50 834.71 5.60 o -3 2 4 7.57 12.59 0.27 o -2 2 4 532.83 562.11 6.47 o -1 2 4 249.22 259.54 2.21 o 0 2 4 343.14 305.75 2.57 o 1 2 4 350.45 394.68 4.00 o 2 2 4 24.80 24.07 0.69 o 3 2 4 0.28 0.98 0.31 o 4 2 4 45.93 42.22 1.09 o 5 2 4 19.50 18.78 0.81 o 6 2 4 0.21 -0.04 0.32 o 7 2 4 15.10 14.36 1.15 o -10 3 4 1.09 1.66 0.60 o -9 3 4 20.46 20.35 1.25 o -8 3 4 72.72 82.13 1.69 o -7 3 4 226.29 232.43 3.01 o -6 3 4 42.87 45.91 0.89 o -5 3 4 119.47 121.79 1.28 o -4 3 4 63.78 65.07 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