#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:18:04 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181158 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/37/2223781.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_2223781_Fobs loop_ _publ_author_name 'Qing, Wei-Xia' 'Zhang, Wei' _publ_section_title ; 2-Bromo-1-(4-hydroxyphenyl)ethanone ; _journal_coeditor_code HB5143 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2837 _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 123.224 _cell_angle_gamma 90.000 _cell_length_a 8.6495 _cell_length_b 15.0520 _cell_length_c 14.3562 _exptl_crystal_F_000 847.88 _reflns_d_resolution_high 0.8107 _cod_data_source_file hb5143Isup2.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 543.87 _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 2 0 0 7080.83 7179.21 249.11 o 3 0 0 11956.67 12857.53 344.26 o 4 0 0 89.34 94.98 47.54 o 5 0 0 4499.43 4595.26 156.62 o 6 0 0 4351.37 4926.03 170.18 o 7 0 0 2680.26 3146.68 143.54 o 8 0 0 2274.12 2418.20 189.46 o 1 1 0 1222.50 1703.71 72.00 o 2 1 0 5567.03 5596.93 123.83 o 3 1 0 12868.92 12611.48 237.55 o 4 1 0 3669.34 3238.32 82.77 o 5 1 0 3279.82 3388.07 90.84 o 6 1 0 1235.77 1453.93 64.19 o 7 1 0 31.03 -73.46 48.97 o 8 1 0 0.20 -24.28 86.07 o 0 2 0 22.93 34.38 7.38 o 2 2 0 358.10 339.50 17.33 o 3 2 0 1227.63 1256.33 38.97 o 4 2 0 10.24 66.97 58.09 o 5 2 0 7.22 15.46 35.81 o 6 2 0 237.18 241.42 57.26 o 7 2 0 68.28 73.51 53.06 o 8 2 0 60.26 72.80 91.24 o 1 3 0 97.29 102.74 8.38 o 2 3 0 2329.47 2434.40 58.63 o 3 3 0 1635.35 1792.68 44.62 o 4 3 0 963.63 1161.62 88.43 o 5 3 0 277.76 304.50 38.94 o 6 3 0 738.43 830.60 52.28 o 7 3 0 27.91 131.38 84.17 o 8 3 0 7.60 -6.84 93.15 o 0 4 0 6011.18 6239.42 128.90 o 1 4 0 9259.26 9044.51 164.62 o 2 4 0 2604.20 2111.54 52.62 o 3 4 0 7829.10 8277.21 183.43 o 4 4 0 121.92 150.38 21.54 o 5 4 0 1908.03 1936.85 62.96 o 6 4 0 233.12 277.72 81.99 o 7 4 0 1620.77 1861.09 118.72 o 8 4 0 184.39 183.06 104.59 o 1 5 0 5027.93 5363.34 88.09 o 2 5 0 17539.89 18721.36 393.33 o 3 5 0 10465.81 9450.70 207.14 o 4 5 0 9224.28 8754.45 169.26 o 5 5 0 4524.64 4547.41 102.10 o 6 5 0 1150.31 1464.76 112.96 o 7 5 0 51.03 137.32 93.17 o 8 5 0 2.79 172.70 102.76 o 0 6 0 1401.63 1723.06 89.87 o 1 6 0 102.33 129.57 10.19 o 2 6 0 825.38 859.84 31.39 o 3 6 0 0.05 -35.58 23.72 o 4 6 0 0.79 -10.90 17.18 o 5 6 0 66.69 42.96 34.10 o 6 6 0 32.62 11.10 124.15 o 7 6 0 3.39 11.35 99.81 o 8 6 0 3.53 -104.52 104.54 o 1 7 0 418.45 416.42 15.19 o 2 7 0 6120.39 6268.10 139.18 o 3 7 0 5119.13 4997.82 117.85 o 4 7 0 716.75 600.64 35.55 o 5 7 0 747.93 802.93 136.84 o 6 7 0 164.36 137.18 85.40 o 7 7 0 0.09 -13.14 99.83 o 8 7 0 72.83 97.04 106.05 o 0 8 0 1257.99 1182.25 37.75 o 1 8 0 814.68 756.19 32.28 o 2 8 0 361.72 359.27 19.54 o 3 8 0 9.11 0.54 21.96 o 4 8 0 448.35 380.91 58.46 o 5 8 0 1520.74 1465.07 97.36 o 6 8 0 35.99 66.94 88.95 o 7 8 0 85.89 -86.41 101.26 o 8 8 0 40.53 -33.56 112.21 o 1 9 0 10.70 21.55 14.21 o 2 9 0 311.67 311.59 20.08 o 3 9 0 1608.05 1677.22 102.58 o 4 9 0 82.13 145.71 56.98 o 5 9 0 50.26 -3.25 73.33 o 6 9 0 289.71 259.09 95.88 o 7 9 0 2.53 2.18 104.64 o 0 10 0 626.72 719.49 38.71 o 1 10 0 241.14 233.93 18.41 o 2 10 0 2.47 20.29 19.35 o 3 10 0 119.15 156.99 29.43 o 4 10 0 8.51 -31.31 56.16 o 5 10 0 125.14 67.36 78.16 o 6 10 0 112.10 -0.86 94.59 o 7 10 0 19.73 48.76 112.39 o 1 11 0 326.33 343.21 21.02 o 2 11 0 2745.06 2627.25 72.85 o 3 11 0 3225.40 3118.99 190.50 o 4 11 0 1560.38 1740.78 125.88 o 5 11 0 2475.61 2688.59 140.80 o 6 11 0 435.40 543.77 108.47 o 7 11 0 62.55 -198.96 152.54 o 0 12 0 6960.80 6759.56 187.00 o 1 12 0 6758.09 6396.16 111.74 o 2 12 0 1970.32 1993.24 83.88 o 3 12 0 308.01 241.26 54.13 o 4 12 0 6.29 22.74 65.22 o 5 12 0 1467.70 1501.53 234.23 o 6 12 0 897.90 1201.70 125.73 o 1 13 0 4.04 3.66 30.06 o 2 13 0 1697.22 1689.01 81.17 o 3 13 0 686.02 620.68 63.58 o 4 13 0 363.43 377.32 74.07 o 5 13 0 277.50 502.43 118.04 o 6 13 0 56.49 119.24 111.07 o 0 14 0 17.95 -4.68 37.76 o 1 14 0 121.74 90.05 33.43 o 2 14 0 3.06 19.37 47.39 o 3 14 0 0.13 25.90 55.97 o 4 14 0 6.50 37.49 76.39 o 5 14 0 27.96 131.24 101.14 o 1 15 0 35.98 19.24 37.20 o 2 15 0 262.93 281.86 55.43 o 3 15 0 15.37 43.55 61.28 o 4 15 0 254.91 273.18 84.83 o 5 15 0 112.41 231.43 123.34 o 0 16 0 3027.58 2796.20 153.92 o 1 16 0 2779.18 2617.66 106.83 o 2 16 0 316.86 405.48 128.88 o 3 16 0 589.50 669.85 75.52 o 4 16 0 0.32 -48.36 85.72 o 1 17 0 121.49 19.62 87.00 o 2 17 0 665.88 799.50 72.48 o 3 17 0 1244.65 1360.69 204.34 o 0 18 0 0.75 78.69 89.31 o 1 18 0 35.74 58.15 93.92 o 2 18 0 3.39 -107.08 94.15 o -8 1 1 43.22 144.10 65.79 o -7 1 1 38.39 36.45 49.09 o -6 1 1 576.61 588.46 49.76 o -5 1 1 2602.76 2696.24 76.85 o -4 1 1 3391.14 3195.65 77.33 o -3 1 1 19094.17 20074.63 366.84 o -2 1 1 18392.24 18840.95 405.55 o -1 1 1 1582.45 1589.75 63.92 o 1 1 1 3104.12 3636.36 81.75 o 2 1 1 3996.90 4466.35 91.00 o 3 1 1 6202.24 6244.45 128.30 o 4 1 1 6676.24 6389.66 150.55 o 5 1 1 2717.02 2660.41 95.99 o 6 1 1 1828.70 1942.02 80.36 o 7 1 1 99.20 -83.87 68.79 o 8 1 1 24.68 -104.77 129.23 o -9 2 1 1.42 -90.08 87.80 o -8 2 1 31.87 28.83 84.43 o -7 2 1 1086.20 1148.46 60.42 o -6 2 1 765.43 836.91 49.31 o -5 2 1 1104.74 1080.82 47.36 o -4 2 1 338.73 260.88 26.49 o -3 2 1 92.41 71.87 17.69 o -2 2 1 869.97 1003.72 29.01 o -1 2 1 228.01 239.12 32.65 o 0 2 1 336.89 517.74 12.97 o 1 2 1 8171.25 8041.97 207.15 o 2 2 1 6071.30 6187.89 122.01 o 3 2 1 723.98 1046.47 40.03 o 4 2 1 79.62 60.47 56.66 o 5 2 1 125.05 199.13 45.44 o 6 2 1 342.63 260.51 52.56 o 7 2 1 148.08 202.08 73.00 o 8 2 1 39.33 15.46 122.08 o -9 3 1 30.50 31.21 94.42 o -8 3 1 316.38 336.30 96.22 o -7 3 1 63.74 125.42 71.61 o -6 3 1 2575.77 2843.22 139.99 o -5 3 1 2039.64 2008.92 61.54 o -4 3 1 310.79 291.03 23.50 o -3 3 1 19.20 29.96 32.19 o -2 3 1 142.56 151.40 10.26 o -1 3 1 3615.37 3806.04 82.01 o 0 3 1 18151.42 18874.25 335.60 o 1 3 1 6653.51 7153.34 153.85 o 2 3 1 1499.44 1357.09 55.60 o 3 3 1 8225.99 9182.26 176.21 o 4 3 1 10.56 48.16 29.09 o 5 3 1 75.89 56.73 43.83 o 6 3 1 541.95 553.82 64.50 o 7 3 1 231.54 343.80 97.77 o 8 3 1 231.04 300.15 103.31 o -9 4 1 63.08 124.94 102.70 o -8 4 1 257.76 393.22 134.77 o -7 4 1 878.29 923.03 76.85 o -6 4 1 892.50 911.93 57.83 o -5 4 1 158.26 163.88 27.47 o -4 4 1 1483.77 1336.23 39.45 o -3 4 1 12560.28 13171.22 280.93 o -2 4 1 15648.40 15906.38 333.74 o -1 4 1 4364.17 4645.70 76.13 o 0 4 1 7177.84 8037.27 129.49 o 1 4 1 3767.51 4163.16 103.76 o 2 4 1 54.40 10.40 21.05 o 3 4 1 7301.86 7221.24 140.61 o 4 4 1 3255.20 3272.58 79.27 o 5 4 1 2662.32 2758.06 79.70 o 6 4 1 964.50 1135.55 71.96 o 7 4 1 769.76 603.76 110.32 o 8 4 1 31.32 -64.65 237.57 o -8 5 1 361.57 329.08 99.98 o -7 5 1 168.25 173.31 138.11 o -6 5 1 14.57 -21.90 41.74 o -5 5 1 1077.97 980.13 40.21 o -4 5 1 1583.38 1402.29 49.29 o -3 5 1 4870.39 4422.94 102.24 o -2 5 1 3098.33 2795.94 65.51 o -1 5 1 20970.16 21893.42 347.31 o 0 5 1 3815.78 3714.93 56.78 o 1 5 1 451.14 428.43 13.72 o 2 5 1 4.05 29.93 16.47 o 3 5 1 1155.75 1131.33 44.97 o 4 5 1 2274.53 2187.83 59.69 o 5 5 1 548.85 561.75 50.08 o 6 5 1 1434.15 1840.56 128.77 o 7 5 1 579.85 702.52 115.53 o 8 5 1 255.54 203.43 106.85 o -8 6 1 440.55 577.72 110.27 o -7 6 1 1186.96 1299.48 109.27 o -6 6 1 3195.28 3404.41 104.51 o -5 6 1 3910.43 3628.59 98.90 o -4 6 1 3545.58 3423.95 88.42 o -3 6 1 2481.74 2510.24 63.98 o -2 6 1 3114.13 3546.86 85.17 o -1 6 1 6446.75 6490.69 106.55 o 0 6 1 20554.13 21329.95 306.67 o 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