#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:29:44 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181056 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/36/2213632.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_2213632_Fobs loop_ _publ_author_name 'Liu, Zhi-Hui' 'Qiu, Yong-Cai' 'Li, Ying-Hua' 'Zeng, Rong-Hua' 'Deng, Hong' _publ_section_title ; 2-Hydroxy-3-methoxybenzoic acid ; _journal_coeditor_code ZL2011 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2616 _journal_page_last o2617 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.319 _cell_angle_gamma 90.000 _cell_length_a 3.8668 _cell_length_b 27.9090 _cell_length_c 7.0885 _exptl_crystal_F_000 352.00 _reflns_d_resolution_high 0.8351 _cod_data_source_file zl2011Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' S in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 194.09 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 69.37 63.00 1.09 o 1 1 0 56.27 60.55 0.72 o 2 1 0 200.79 211.78 2.26 o 3 1 0 23.85 24.05 0.94 o 0 2 0 138.73 156.21 3.98 o 1 2 0 8207.63 7515.51 62.92 o 2 2 0 264.11 270.77 2.54 o 3 2 0 3.04 2.92 0.42 o 4 2 0 0.91 0.56 0.91 o 1 3 0 4744.87 4554.01 60.07 o 2 3 0 95.72 93.34 1.24 o 3 3 0 0.00 0.43 0.37 o 4 3 0 3.03 2.81 1.18 o 0 4 0 420.01 423.35 11.76 o 1 4 0 191.09 208.22 2.25 o 2 4 0 45.00 40.44 0.68 o 3 4 0 2.01 1.95 0.52 o 4 4 0 16.37 13.91 1.76 o 1 5 0 72.08 65.85 0.89 o 2 5 0 18.34 19.78 0.47 o 3 5 0 9.51 10.52 0.86 o 4 5 0 0.28 0.28 0.62 o 0 6 0 53.15 60.73 1.42 o 1 6 0 74.85 77.14 1.01 o 2 6 0 139.52 131.31 1.48 o 3 6 0 161.16 153.35 3.19 o 4 6 0 1.71 0.37 0.75 o 1 7 0 6.95 5.31 0.27 o 2 7 0 66.84 69.19 1.03 o 3 7 0 129.72 131.24 2.30 o 4 7 0 18.79 19.69 1.35 o 0 8 0 95.81 85.13 1.92 o 1 8 0 172.84 174.79 2.04 o 2 8 0 86.13 85.38 1.20 o 3 8 0 3.88 4.44 0.69 o 4 8 0 29.74 30.01 2.03 o 1 9 0 201.82 208.06 2.57 o 2 9 0 302.00 307.55 3.50 o 3 9 0 2.81 2.39 0.59 o 4 9 0 0.36 0.37 0.68 o 0 10 0 1566.55 1507.99 25.37 o 1 10 0 1.99 1.38 0.17 o 2 10 0 27.11 26.34 0.71 o 3 10 0 16.63 16.93 1.11 o 4 10 0 1.12 1.70 0.81 o 1 11 0 300.09 318.04 3.31 o 2 11 0 19.07 18.78 0.95 o 3 11 0 0.04 0.24 0.45 o 4 11 0 0.06 0.11 0.63 o 0 12 0 692.47 749.00 12.25 o 1 12 0 813.51 815.44 7.72 o 2 12 0 0.79 0.47 0.37 o 3 12 0 4.17 3.33 0.66 o 4 12 0 2.10 1.90 0.85 o 1 13 0 3.12 3.18 0.32 o 2 13 0 7.17 8.46 0.75 o 3 13 0 2.21 2.22 0.60 o 4 13 0 0.14 0.10 0.69 o 0 14 0 1489.50 1482.38 23.63 o 1 14 0 34.08 39.69 0.91 o 2 14 0 223.15 228.60 4.12 o 3 14 0 1.40 1.35 0.56 o 4 14 0 1.29 2.07 1.16 o 1 15 0 340.76 334.36 3.56 o 2 15 0 154.97 159.64 2.75 o 3 15 0 8.42 8.68 1.15 o 4 15 0 0.08 0.54 0.71 o 0 16 0 24.93 19.21 0.76 o 1 16 0 257.16 265.30 3.21 o 2 16 0 3.75 3.63 0.53 o 3 16 0 28.26 28.08 1.46 o 4 16 0 0.00 0.26 0.72 o 1 17 0 221.46 216.88 3.21 o 2 17 0 0.30 0.14 0.35 o 3 17 0 1.17 0.52 0.51 o 0 18 0 431.12 411.40 5.86 o 1 18 0 25.06 25.19 0.86 o 2 18 0 149.03 143.14 4.04 o 3 18 0 0.92 1.53 0.60 o 1 19 0 2.95 2.49 0.44 o 2 19 0 39.53 40.31 1.38 o 3 19 0 95.95 96.14 3.19 o 0 20 0 386.84 392.29 5.72 o 1 20 0 2.33 1.79 0.41 o 2 20 0 0.00 0.28 0.41 o 3 20 0 63.78 57.45 2.00 o 1 21 0 444.42 425.99 5.54 o 2 21 0 169.46 164.37 3.69 o 3 21 0 6.58 8.56 1.00 o 0 22 0 5.96 5.93 0.70 o 1 22 0 1.78 1.83 0.43 o 2 22 0 212.21 216.62 3.62 o 3 22 0 10.08 10.02 1.04 o 1 23 0 37.58 37.05 1.18 o 2 23 0 85.96 80.58 2.51 o 3 23 0 10.49 10.16 2.14 o 0 24 0 81.27 78.94 3.30 o 1 24 0 149.41 152.15 2.68 o 2 24 0 1.56 1.74 0.57 o 3 24 0 0.29 -0.01 0.52 o 1 25 0 4.61 6.01 0.63 o 2 25 0 1.61 1.72 0.59 o 3 25 0 5.70 7.02 0.95 o 0 26 0 31.21 34.13 2.19 o 1 26 0 16.28 14.27 0.87 o 2 26 0 5.61 7.70 1.36 o 1 27 0 26.42 25.82 1.11 o 2 27 0 31.78 35.48 1.51 o 0 28 0 27.30 28.90 2.12 o 1 28 0 23.42 24.69 1.79 o 2 28 0 1.78 0.78 0.55 o 1 29 0 6.83 10.43 0.91 o 2 29 0 0.13 0.91 0.52 o 0 30 0 56.43 55.98 3.04 o 1 30 0 12.09 14.44 1.05 o 2 30 0 0.02 0.16 0.51 o 1 31 0 0.11 -0.33 0.53 o 0 32 0 1.95 2.71 1.08 o 1 32 0 2.75 1.15 0.83 o -3 0 1 4.47 3.78 1.71 o -1 0 1 227.08 214.79 5.78 o 1 0 1 37672.56 30800.90 612.48 o 3 0 1 13.73 15.48 1.91 o -3 1 1 0.01 0.22 0.32 o -2 1 1 195.13 183.28 1.94 o -1 1 1 286.52 281.27 5.20 o 0 1 1 4.36 7.01 0.24 o 1 1 1 1542.35 1489.57 12.58 o 2 1 1 51.02 51.28 0.91 o 3 1 1 48.43 45.39 1.64 o 4 1 1 0.41 0.20 0.91 o -3 2 1 5.68 9.11 0.64 o -2 2 1 6.48 5.78 0.36 o -1 2 1 373.84 336.61 8.79 o 0 2 1 5098.12 4280.12 132.09 o 1 2 1 402.81 382.54 3.99 o 2 2 1 1848.28 1795.50 13.67 o 3 2 1 91.02 87.51 1.66 o 4 2 1 1.99 1.50 1.01 o -3 3 1 16.50 17.59 1.00 o -2 3 1 14.80 12.95 0.43 o -1 3 1 1813.88 1670.90 23.35 o 0 3 1 1190.29 1172.00 12.54 o 1 3 1 829.79 773.95 13.10 o 2 3 1 2143.48 2107.88 17.23 o 3 3 1 16.04 13.88 0.89 o 4 3 1 0.07 1.27 0.95 o -4 4 1 8.57 10.55 1.63 o -3 4 1 41.64 38.71 1.38 o -2 4 1 0.70 0.39 0.18 o -1 4 1 123.41 105.55 3.56 o 0 4 1 13.32 14.70 0.35 o 1 4 1 294.46 297.48 3.58 o 2 4 1 348.03 354.34 3.66 o 3 4 1 17.61 19.01 0.90 o 4 4 1 4.08 3.33 1.21 o -4 5 1 33.55 32.99 1.80 o -3 5 1 1.99 3.15 0.58 o -2 5 1 0.06 0.29 0.18 o -1 5 1 490.94 471.26 6.80 o 0 5 1 133.07 119.93 1.49 o 1 5 1 33.34 29.71 0.63 o 2 5 1 0.31 0.04 0.59 o 3 5 1 126.01 117.37 2.23 o 4 5 1 11.10 11.58 1.68 o -4 6 1 3.84 2.97 0.82 o -3 6 1 28.47 29.70 1.31 o -2 6 1 436.96 446.81 4.61 o -1 6 1 939.55 916.29 9.36 o 0 6 1 822.66 772.45 8.43 o 1 6 1 0.14 -0.11 0.11 o 2 6 1 3.78 4.12 0.40 o 3 6 1 6.90 7.50 1.25 o 4 6 1 13.06 16.39 1.27 o -4 7 1 10.48 12.08 1.40 o -3 7 1 35.25 35.26 1.39 o -2 7 1 1313.52 1290.87 12.22 o -1 7 1 181.11 176.45 1.93 o 0 7 1 73.60 64.91 1.05 o 1 7 1 6.69 8.55 0.35 o 2 7 1 54.64 53.93 1.09 o 3 7 1 10.54 9.32 0.91 o 4 7 1 2.78 4.02 0.94 o -4 8 1 1.56 1.35 0.64 o -3 8 1 108.90 110.66 3.04 o -2 8 1 19.85 21.17 0.63 o -1 8 1 474.44 481.68 4.70 o 0 8 1 60.27 60.04 0.97 o 1 8 1 12.77 16.18 0.55 o 2 8 1 21.54 22.35 0.57 o 3 8 1 2.21 2.62 0.61 o 4 8 1 0.03 -0.53 0.66 o -4 9 1 6.53 5.87 1.24 o -3 9 1 12.93 15.20 1.05 o -2 9 1 19.20 18.98 0.72 o -1 9 1 1110.70 1152.22 9.92 o 0 9 1 321.52 327.56 3.36 o 1 9 1 397.59 387.34 4.08 o 2 9 1 11.06 11.06 0.59 o 3 9 1 21.78 21.91 1.24 o 4 9 1 1.46 1.19 0.79 o -4 10 1 3.17 3.64 0.95 o -3 10 1 4.81 5.36 0.75 o -2 10 1 209.74 221.33 2.88 o -1 10 1 1360.62 1412.03 12.08 o 0 10 1 41.02 38.54 1.09 o 1 10 1 500.56 478.28 4.52 o 2 10 1 20.43 22.30 1.03 o 3 10 1 0.02 -0.17 0.41 o 4 10 1 0.50 0.72 0.71 o -4 11 1 0.12 0.53 0.85 o -3 11 1 13.37 16.76 1.13 o -2 11 1 7.41 7.26 0.41 o -1 11 1 18.57 18.63 0.48 o 0 11 1 1910.46 1971.16 18.34 o 1 11 1 133.76 133.47 1.64 o 2 11 1 1.29 1.06 0.40 o 3 11 1 2.10 2.74 0.61 o 4 11 1 0.14 -0.29 0.80 o -4 12 1 0.35 0.75 1.29 o -3 12 1 11.65 12.29 1.01 o -2 12 1 104.39 97.75 1.60 o -1 12 1 50.59 58.81 0.86 o 0 12 1 484.84 503.29 4.63 o 1 12 1 302.39 320.52 3.26 o 2 12 1 169.17 169.27 3.35 o 3 12 1 0.06 0.02 0.63 o 4 12 1 0.00 -0.51 0.65 o -4 13 1 1.43 0.95 0.79 o -3 13 1 5.49 5.70 0.88 o -2 13 1 7.02 6.37 0.46 o -1 13 1 114.70 114.02 1.40 o 0 13 1 1.32 0.54 0.19 o 1 13 1 233.21 241.39 3.01 o 2 13 1 33.32 34.97 1.37 o 3 13 1 0.50 0.45 0.47 o 4 13 1 2.49 1.35 0.83 o -4 14 1 1.04 0.38 0.67 o -3 14 1 12.89 12.35 1.04 o -2 14 1 13.97 12.60 0.78 o -1 14 1 542.64 602.75 5.53 o 0 14 1 52.02 56.56 0.90 o 1 14 1 572.50 570.51 8.01 o 2 14 1 3.22 3.56 0.59 o 3 14 1 28.58 32.52 1.52 o 4 14 1 0.01 -0.53 0.78 o -4 15 1 0.28 0.45 1.00 o -3 15 1 0.51 -0.10 0.46 o -2 15 1 1.08 1.28 0.42 o -1 15 1 114.68 142.32 1.70 o 0 15 1 421.94 447.14 3.92 o 1 15 1 41.14 41.15 1.19 o 2 15 1 90.57 93.26 1.99 o 3 15 1 60.49 61.29 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o -1 2 2 4.65 4.94 0.32 o 0 2 2 0.44 -0.12 0.13 o 1 2 2 144.69 152.22 1.70 o 2 2 2 217.95 207.70 2.27 o 3 2 2 189.71 179.70 3.01 o 4 2 2 16.89 13.42 1.83 o -3 3 2 78.78 87.08 2.14 o -2 3 2 40.52 39.00 1.00 o -1 3 2 264.79 252.83 3.22 o 0 3 2 2337.02 2151.63 25.72 o 1 3 2 1.50 1.26 0.19 o 2 3 2 262.74 250.47 2.61 o 3 3 2 346.36 328.15 4.64 o 4 3 2 12.82 12.67 1.86 o -3 4 2 145.37 146.63 3.00 o -2 4 2 11.05 14.20 0.63 o -1 4 2 7.92 8.04 0.32 o 0 4 2 1599.97 1484.14 17.94 o 1 4 2 43.03 44.27 0.72 o 2 4 2 87.77 90.04 1.47 o 3 4 2 145.73 134.99 2.53 o 4 4 2 0.03 0.82 1.08 o -4 5 2 0.88 0.69 0.95 o -3 5 2 69.35 72.08 1.96 o -2 5 2 114.95 121.37 2.03 o -1 5 2 1.74 1.44 0.18 o 0 5 2 795.75 803.54 10.01 o 1 5 2 21.08 20.08 0.47 o 2 5 2 21.42 21.06 0.68 o 3 5 2 1.53 1.47 0.49 o 4 5 2 44.15 44.81 2.22 o -4 6 2 1.24 0.93 0.75 o -3 6 2 7.15 8.08 1.20 o -2 6 2 142.29 145.40 2.32 o -1 6 2 125.70 130.76 1.71 o 0 6 2 311.96 294.80 4.07 o 1 6 2 551.62 517.67 4.53 o 2 6 2 2.93 2.35 0.37 o 3 6 2 4.32 4.27 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