#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/89/2228916.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_2228916_Fobs loop_ _publ_author_name 'Huang, Hua-Rong' 'Du, Zhi-Yun' 'Lu, Yu-Jing' 'Fang, Yan-Xiong' 'Zhang, Kun' _publ_section_title ; Methyl 4-bromo-3-hydroxybenzoate ; _journal_coeditor_code XU5110 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o115 _journal_volume 67 _journal_year 2011 _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 100.164 _cell_angle_gamma 90.000 _cell_length_a 10.8118 _cell_length_b 6.3172 _cell_length_c 12.4904 _exptl_crystal_F_000 456.00 _reflns_d_resolution_high 0.7774 _[local]_cod_data_source_file xu5110Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 110511m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 164.97 _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 4612.42 3559.51 74.73 o 2 0 0 846.36 1456.04 67.08 o 3 0 0 3419.45 4083.89 83.50 o 4 0 0 3171.23 3340.83 59.07 o 5 0 0 11786.97 13141.69 199.77 o 6 0 0 2442.00 2178.75 47.75 o 7 0 0 948.46 808.49 29.22 o 8 0 0 1335.26 1393.89 40.61 o 9 0 0 5.38 29.39 18.43 o 10 0 0 80.30 36.28 25.62 o 11 0 0 573.73 523.52 30.72 o 12 0 0 537.95 523.05 49.10 o 13 0 0 25.95 49.13 26.43 o 1 1 0 559.46 549.60 18.48 o 2 1 0 580.14 386.19 24.94 o 3 1 0 3819.60 3718.76 35.07 o 4 1 0 1603.67 1437.54 16.92 o 5 1 0 4459.23 4751.42 45.95 o 6 1 0 4.76 20.49 9.13 o 7 1 0 243.03 217.69 16.43 o 8 1 0 783.52 814.70 28.12 o 9 1 0 353.64 374.65 19.13 o 10 1 0 217.15 210.34 17.75 o 11 1 0 124.91 133.08 18.58 o 12 1 0 1.47 7.39 16.43 o 13 1 0 0.38 -18.86 18.86 o 0 2 0 270.08 370.70 11.05 o 1 2 0 4.00 58.61 6.19 o 2 2 0 185.90 263.66 17.07 o 3 2 0 430.04 525.67 21.73 o 4 2 0 82.98 149.83 7.04 o 5 2 0 61.41 99.07 6.67 o 6 2 0 740.35 816.44 20.58 o 7 2 0 42.53 44.19 9.72 o 8 2 0 59.05 50.36 11.79 o 9 2 0 102.48 86.86 14.14 o 10 2 0 8.66 -14.29 15.41 o 11 2 0 69.83 79.25 20.24 o 12 2 0 1.30 -2.73 19.87 o 13 2 0 5.21 -16.37 26.46 o 1 3 0 161.35 321.31 13.96 o 2 3 0 1735.84 1644.54 30.52 o 3 3 0 3985.23 3970.98 60.37 o 4 3 0 3067.27 3166.74 41.72 o 5 3 0 446.97 380.43 14.66 o 6 3 0 394.78 388.59 14.06 o 7 3 0 31.51 53.48 15.33 o 8 3 0 849.54 844.33 33.57 o 9 3 0 564.12 586.97 31.77 o 10 3 0 56.85 55.28 22.05 o 11 3 0 3.61 12.65 23.58 o 12 3 0 41.13 32.47 40.64 o 0 4 0 3448.39 3292.50 62.06 o 1 4 0 2492.44 2194.90 39.75 o 2 4 0 995.57 855.06 22.87 o 3 4 0 8.00 10.95 9.94 o 4 4 0 969.73 924.38 25.24 o 5 4 0 711.52 671.02 21.63 o 6 4 0 230.94 287.41 23.18 o 7 4 0 656.91 679.73 28.89 o 8 4 0 484.84 421.79 26.75 o 9 4 0 46.55 9.74 20.82 o 10 4 0 0.35 -2.11 21.57 o 11 4 0 19.91 -24.60 24.60 o 1 5 0 126.17 127.88 19.99 o 2 5 0 532.06 516.85 30.96 o 3 5 0 1265.04 1214.43 31.52 o 4 5 0 424.53 407.76 19.93 o 5 5 0 26.74 22.74 14.05 o 6 5 0 0.07 -3.28 13.33 o 7 5 0 53.33 57.29 19.07 o 8 5 0 392.47 380.66 51.24 o 9 5 0 158.15 185.20 28.04 o 10 5 0 51.20 93.21 25.64 o 0 6 0 0.97 -3.70 25.00 o 1 6 0 59.18 35.44 19.91 o 2 6 0 7.94 8.82 28.04 o 3 6 0 11.45 10.75 19.19 o 4 6 0 37.68 15.75 20.20 o 5 6 0 25.88 6.90 28.20 o 6 6 0 2.49 -0.05 23.77 o 7 6 0 6.37 -3.84 40.21 o 8 6 0 3.65 -19.75 21.95 o 9 6 0 106.53 109.42 53.60 o 1 7 0 93.22 60.91 26.26 o 2 7 0 3.30 3.42 22.68 o 3 7 0 2.64 26.03 25.39 o 4 7 0 368.14 337.89 68.93 o 5 7 0 116.15 126.56 28.46 o 6 7 0 11.95 -19.76 57.15 o 0 8 0 84.37 50.69 45.85 o 1 8 0 113.53 147.97 34.12 o 2 8 0 12.40 -0.79 31.68 o -13 1 1 25.02 -5.74 17.33 o -12 1 1 15.07 2.89 15.39 o -11 1 1 166.09 172.07 27.43 o -10 1 1 131.10 145.79 16.35 o -9 1 1 566.35 541.91 19.85 o -8 1 1 548.48 566.03 27.11 o -7 1 1 305.77 311.46 19.26 o -6 1 1 1.21 35.73 5.74 o -5 1 1 209.58 225.27 12.27 o -4 1 1 3518.57 3585.42 34.81 o -3 1 1 5734.77 5878.71 54.13 o -2 1 1 7729.69 8232.31 90.34 o -1 1 1 5888.29 6391.55 80.55 o 0 1 1 147.14 342.07 8.29 o 1 1 1 419.27 488.32 23.00 o 2 1 1 3201.15 3294.40 47.37 o 3 1 1 4600.10 4728.25 53.54 o 4 1 1 3711.69 3598.69 39.28 o 5 1 1 604.89 496.87 9.83 o 6 1 1 591.80 608.71 14.10 o 7 1 1 13.82 19.51 9.07 o 8 1 1 243.44 244.13 16.09 o 9 1 1 350.97 361.38 18.96 o 10 1 1 584.70 604.25 22.42 o 11 1 1 95.50 98.18 20.18 o 12 1 1 28.84 25.19 17.73 o 13 1 1 5.15 31.39 21.58 o -13 2 1 39.25 69.25 28.59 o -12 2 1 290.94 343.75 27.49 o -11 2 1 171.10 218.54 23.06 o -10 2 1 152.86 175.58 17.11 o -9 2 1 5.69 4.59 11.41 o -8 2 1 506.98 509.35 17.93 o -7 2 1 2085.22 2012.37 32.96 o -6 2 1 3736.66 3596.41 41.72 o -5 2 1 2109.29 1930.50 25.10 o -4 2 1 2800.92 2808.53 36.71 o -3 2 1 28.82 147.12 12.89 o -2 2 1 1528.96 1668.29 23.17 o -1 2 1 5037.08 4631.02 53.75 o 0 2 1 4160.21 3454.70 40.97 o 1 2 1 12580.65 12516.62 159.41 o 2 2 1 6040.90 6125.27 82.66 o 3 2 1 90.71 130.40 7.07 o 4 2 1 37.35 74.63 6.22 o 5 2 1 1967.87 1983.23 26.17 o 6 2 1 2768.51 2799.87 51.32 o 7 2 1 2829.87 2803.19 42.33 o 8 2 1 350.50 347.95 17.57 o 9 2 1 125.11 131.67 15.37 o 10 2 1 0.25 -0.10 15.42 o 11 2 1 33.31 37.63 19.08 o 12 2 1 91.78 111.33 22.60 o 13 2 1 66.28 66.51 42.53 o -12 3 1 0.26 10.43 48.99 o -11 3 1 28.92 -5.87 24.03 o -10 3 1 153.20 168.63 36.09 o -9 3 1 840.72 889.46 36.47 o -8 3 1 8.06 -8.78 15.61 o -7 3 1 810.35 797.94 29.33 o -6 3 1 625.87 667.92 17.18 o -5 3 1 388.23 406.97 14.85 o -4 3 1 1405.21 1312.73 21.89 o -3 3 1 932.16 783.69 14.90 o -2 3 1 4502.78 4294.95 55.52 o -1 3 1 3091.37 2997.43 38.29 o 0 3 1 5.31 41.11 5.27 o 1 3 1 80.88 155.04 11.69 o 2 3 1 4770.47 4638.34 67.54 o 3 3 1 1135.21 912.09 25.09 o 4 3 1 1253.31 1141.36 25.64 o 5 3 1 1681.35 1725.36 29.95 o 6 3 1 86.94 91.59 10.40 o 7 3 1 484.87 443.30 73.59 o 8 3 1 94.52 83.76 19.23 o 9 3 1 163.54 278.22 28.86 o 10 3 1 765.10 711.67 37.05 o 11 3 1 4.43 25.47 38.82 o 12 3 1 0.24 -1.78 26.95 o -11 4 1 0.98 -0.75 23.44 o -10 4 1 7.19 -21.32 21.32 o -9 4 1 102.08 103.82 23.29 o -8 4 1 18.61 25.67 19.98 o -7 4 1 1.54 24.48 12.47 o -6 4 1 1.21 4.46 12.30 o -5 4 1 0.44 4.75 9.84 o -4 4 1 197.41 214.94 16.03 o -3 4 1 57.71 79.99 11.90 o -2 4 1 257.41 260.50 14.05 o -1 4 1 270.65 302.05 10.49 o 0 4 1 3.36 42.00 6.66 o 1 4 1 396.13 414.68 15.72 o 2 4 1 4.58 22.70 10.23 o 3 4 1 0.22 10.29 9.93 o 4 4 1 433.08 494.04 19.30 o 5 4 1 39.19 39.23 11.92 o 6 4 1 468.84 419.43 34.82 o 7 4 1 171.20 209.02 21.95 o 8 4 1 3.34 8.31 17.73 o 9 4 1 133.45 108.16 24.31 o 10 4 1 7.15 9.22 22.49 o 11 4 1 1.79 -12.65 26.85 o -10 5 1 117.87 121.43 32.74 o -9 5 1 51.87 50.37 22.35 o -8 5 1 128.12 133.98 25.81 o -7 5 1 2.23 -2.51 16.31 o -6 5 1 22.66 7.50 13.51 o -5 5 1 229.04 228.55 20.17 o -4 5 1 285.84 356.31 36.20 o -3 5 1 803.39 712.49 23.93 o -2 5 1 692.75 646.77 29.78 o -1 5 1 46.46 41.61 17.15 o 0 5 1 25.36 21.46 16.01 o 1 5 1 254.20 236.77 45.88 o 2 5 1 189.42 219.48 27.07 o 3 5 1 429.53 452.96 20.76 o 4 5 1 152.91 193.73 18.96 o 5 5 1 272.91 313.64 32.63 o 6 5 1 95.78 92.79 21.53 o 7 5 1 22.55 34.76 27.96 o 8 5 1 4.36 0.61 19.26 o 9 5 1 52.76 87.18 25.42 o 10 5 1 39.05 57.47 28.00 o -9 6 1 33.11 -9.02 24.31 o -8 6 1 52.49 20.40 24.17 o -7 6 1 182.40 160.47 30.96 o -6 6 1 254.50 321.10 45.00 o -5 6 1 375.63 376.46 32.39 o -4 6 1 73.79 104.28 24.43 o -3 6 1 86.55 82.51 22.85 o -2 6 1 26.69 48.29 37.43 o -1 6 1 495.97 476.95 30.58 o 0 6 1 700.58 622.57 32.91 o 1 6 1 269.30 294.99 30.70 o 2 6 1 732.21 656.08 33.89 o 3 6 1 265.20 284.51 29.02 o 4 6 1 186.65 159.62 25.18 o 5 6 1 125.47 91.40 27.23 o 6 6 1 247.68 273.38 37.23 o 7 6 1 302.45 396.25 33.09 o 8 6 1 147.77 212.16 55.09 o -6 7 1 50.13 62.05 41.56 o -5 7 1 47.80 15.95 24.29 o -4 7 1 72.16 121.90 41.42 o -3 7 1 24.86 11.39 37.27 o -2 7 1 141.93 116.14 60.74 o -1 7 1 72.13 52.19 25.82 o 0 7 1 4.20 -17.35 22.90 o 1 7 1 18.13 35.43 27.64 o 2 7 1 33.88 18.86 24.79 o 3 7 1 128.51 134.69 29.32 o 4 7 1 29.39 32.44 24.43 o 5 7 1 22.06 44.97 26.00 o 6 7 1 0.45 -17.06 33.70 o -2 8 1 2.15 -16.75 30.65 o -1 8 1 0.86 -7.11 29.59 o 0 8 1 1.35 -28.33 28.33 o 1 8 1 2.25 34.17 30.63 o 2 8 1 0.62 -28.46 28.46 o -13 0 2 67.50 86.00 26.49 o -12 0 2 55.98 57.18 26.40 o -11 0 2 414.36 460.51 29.16 o -10 0 2 620.13 650.13 30.98 o -9 0 2 23.21 -19.80 19.80 o -8 0 2 476.64 508.13 24.81 o -7 0 2 2996.24 2964.11 60.52 o -6 0 2 598.10 432.45 19.63 o -5 0 2 5427.83 5464.98 90.66 o -4 0 2 4390.50 4233.95 109.79 o -3 0 2 1847.54 1904.62 33.64 o -2 0 2 27.46 160.52 6.18 o -1 0 2 90.02 103.43 6.40 o 0 0 2 4359.86 3769.54 60.93 o 1 0 2 25887.72 24781.50 612.24 o 2 0 2 14432.86 15162.81 183.90 o 3 0 2 7967.27 8450.28 116.23 o 4 0 2 837.13 1039.83 20.41 o 5 0 2 511.72 470.66 13.92 o 6 0 2 3079.57 3129.51 62.37 o 7 0 2 2939.05 2869.49 61.52 o 8 0 2 1550.12 1452.00 41.94 o 9 0 2 240.39 284.74 44.65 o 10 0 2 34.64 9.30 18.85 o 11 0 2 10.76 -10.39 20.43 o 12 0 2 254.21 270.72 34.74 o 13 0 2 61.87 45.47 28.41 o -13 1 2 40.12 28.20 17.97 o -12 1 2 23.18 -3.78 15.55 o -11 1 2 3.05 -5.39 13.45 o -10 1 2 247.27 299.35 19.15 o -9 1 2 395.40 413.76 20.38 o -8 1 2 1404.19 1288.38 27.46 o -7 1 2 1139.48 1149.96 23.35 o -6 1 2 58.99 79.91 9.14 o -5 1 2 117.49 156.51 10.24 o -4 1 2 990.58 943.86 15.52 o -3 1 2 8147.14 8316.06 156.56 o -2 1 2 27214.73 31883.31 660.53 o -1 1 2 874.15 1640.23 30.48 o 0 1 2 21.81 83.13 6.82 o 1 1 2 261.30 346.72 15.58 o 2 1 2 3780.47 3827.72 51.84 o 3 1 2 8025.30 8228.96 104.75 o 4 1 2 1223.47 1018.99 16.19 o 5 1 2 372.12 263.97 10.19 o 6 1 2 1205.66 1189.86 20.08 o 7 1 2 4.70 4.36 8.36 o 8 1 2 42.95 18.90 11.15 o 9 1 2 902.93 833.06 26.56 o 10 1 2 154.29 142.86 25.09 o 11 1 2 23.48 14.45 15.36 o 12 1 2 29.55 73.82 23.55 o 13 1 2 3.70 -19.75 20.49 o -13 2 2 2.06 -26.70 26.70 o -12 2 2 24.39 79.03 20.57 o -11 2 2 1.36 0.54 16.52 o -10 2 2 0.33 11.22 13.08 o -9 2 2 17.49 11.25 11.38 o -8 2 2 305.09 329.09 17.03 o -7 2 2 1.70 7.96 9.82 o -6 2 2 190.79 203.93 8.95 o -5 2 2 31.21 83.33 8.62 o -4 2 2 303.86 382.96 10.78 o -3 2 2 1295.38 1541.92 33.36 o -2 2 2 318.09 393.97 14.55 o -1 2 2 288.60 331.11 12.53 o 0 2 2 701.40 893.67 15.61 o 1 2 2 581.07 650.31 18.18 o 2 2 2 214.30 315.60 13.42 o 3 2 2 423.81 571.12 15.04 o 4 2 2 3.40 27.49 5.66 o 5 2 2 56.79 86.01 8.92 o 6 2 2 0.21 1.34 6.88 o 7 2 2 72.03 72.50 13.88 o 8 2 2 283.97 324.77 31.01 o 9 2 2 20.27 25.07 15.43 o 10 2 2 232.52 227.99 38.35 o 11 2 2 3.55 -6.31 18.77 o 12 2 2 0.80 -9.68 25.42 o -12 3 2 0.10 -25.73 25.73 o -11 3 2 90.20 86.97 34.71 o -10 3 2 228.97 226.75 26.44 o -9 3 2 26.71 21.39 18.39 o -8 3 2 24.73 75.36 18.29 o -7 3 2 1270.44 1238.12 28.80 o -6 3 2 109.93 154.07 12.95 o -5 3 2 659.15 678.53 15.93 o -4 3 2 327.33 276.86 11.73 o -3 3 2 1669.13 1560.57 24.26 o -2 3 2 4018.49 4303.07 52.94 o -1 3 2 2237.15 2247.01 41.57 o 0 3 2 59.48 101.36 6.13 o 1 3 2 16.95 65.63 8.52 o 2 3 2 698.05 687.50 18.57 o 3 3 2 168.62 211.95 18.38 o 4 3 2 1077.06 1094.23 21.17 o 5 3 2 2645.54 2627.50 39.03 o 6 3 2 401.70 382.99 18.27 o 7 3 2 131.65 158.98 21.21 o 8 3 2 2.11 5.68 26.77 o 9 3 2 142.95 173.91 27.41 o 10 3 2 411.31 443.35 44.25 o 11 3 2 127.54 111.45 27.51 o 12 3 2 31.22 16.58 29.37 o -12 4 2 120.97 109.93 42.92 o -11 4 2 404.58 473.47 39.58 o -10 4 2 131.66 126.39 24.99 o -9 4 2 34.61 57.74 21.64 o -8 4 2 18.86 -5.82 19.02 o -7 4 2 526.24 489.50 19.64 o -6 4 2 2349.49 2260.36 43.96 o -4 4 2 432.78 398.78 17.38 o -3 4 2 202.02 229.31 15.90 o -2 4 2 1.14 8.07 6.45 o -1 4 2 526.80 458.66 12.61 o 0 4 2 3546.76 3314.58 53.35 o 1 4 2 4740.07 4372.58 67.33 o 2 4 2 978.12 950.80 24.72 o 3 4 2 369.44 327.75 16.38 o 4 4 2 160.54 189.01 25.51 o 5 4 2 1166.70 1134.31 24.77 o 6 4 2 1611.56 1532.59 34.59 o 7 4 2 170.59 255.62 24.59 o 8 4 2 245.55 319.40 34.29 o 9 4 2 115.57 102.38 33.16 o 10 4 2 0.22 -13.05 26.96 o 11 4 2 5.20 36.89 28.54 o -10 5 2 2.78 5.11 22.96 o -9 5 2 92.99 86.12 23.93 o -8 5 2 148.17 182.58 42.95 o -7 5 2 231.59 263.01 26.57 o -6 5 2 185.06 222.58 52.32 o -5 5 2 11.61 15.08 14.33 o -4 5 2 230.69 251.00 29.70 o -3 5 2 294.59 317.35 26.99 o -2 5 2 655.02 570.09 29.27 o -1 5 2 579.67 539.02 29.06 o 0 5 2 311.11 341.76 33.57 o 1 5 2 5.57 -7.74 25.11 o 2 5 2 288.91 308.76 19.32 o 3 5 2 311.01 341.61 19.82 o 4 5 2 258.71 247.53 20.68 o 5 5 2 472.85 478.86 18.75 o 6 5 2 165.09 158.66 22.14 o 7 5 2 37.03 16.01 19.62 o 8 5 2 51.66 71.87 23.90 o 9 5 2 44.92 63.33 25.34 o 10 5 2 77.00 54.89 28.88 o -9 6 2 4.06 -5.53 23.22 o -8 6 2 112.90 72.28 25.41 o -6 6 2 0.93 -11.82 19.36 o -5 6 2 63.29 30.24 22.46 o -4 6 2 39.39 31.96 20.88 o -3 6 2 0.79 -19.12 19.12 o -2 6 2 15.24 1.35 19.31 o -1 6 2 28.02 21.12 20.08 o 0 6 2 118.35 86.20 24.82 o 1 6 2 23.80 12.68 19.83 o 2 6 2 340.95 306.85 29.56 o 3 6 2 0.80 -5.32 19.26 o 4 6 2 18.54 14.86 20.47 o 5 6 2 59.16 52.14 22.56 o 6 6 2 43.87 24.96 15.73 o 7 6 2 18.77 1.69 20.55 o 8 6 2 0.31 -11.52 23.10 o -6 7 2 0.39 -23.92 23.92 o -5 7 2 3.02 -21.91 26.62 o -4 7 2 142.80 131.77 28.37 o -3 7 2 367.01 285.44 71.40 o -2 7 2 27.46 6.97 32.90 o -1 7 2 49.79 44.86 25.04 o 0 7 2 1.23 1.42 24.34 o 1 7 2 11.51 -4.66 24.33 o 2 7 2 24.70 42.40 25.37 o 3 7 2 27.56 30.39 24.49 o 4 7 2 41.01 22.12 25.64 o 5 7 2 25.77 29.82 26.93 o 6 7 2 52.22 49.28 23.37 o -2 8 2 6.04 -16.04 29.73 o -1 8 2 22.65 15.46 30.71 o 0 8 2 28.39 6.98 29.72 o 1 8 2 73.94 80.33 32.52 o -13 1 3 47.65 50.80 21.27 o -12 1 3 15.05 23.65 16.28 o -11 1 3 24.48 33.78 14.23 o -10 1 3 240.19 275.69 18.99 o -9 1 3 967.14 935.34 24.51 o -8 1 3 531.73 542.57 18.03 o -7 1 3 34.89 58.21 12.32 o -6 1 3 1112.28 1159.41 18.40 o -5 1 3 34.54 71.24 6.46 o -4 1 3 2561.92 2707.57 33.41 o -3 1 3 24.54 140.28 10.88 o -2 1 3 1374.08 1186.41 24.36 o -1 1 3 25668.07 28257.94 739.54 o 0 1 3 1483.93 1490.60 27.15 o 1 1 3 419.38 620.19 11.74 o 2 1 3 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