#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2206262.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_2206262_Fobs loop_ _publ_author_name 'Wang, He-Qing' 'Zeng, Qing-Le' 'Fang, Hua' 'Huang, Rong-Bin' 'Zhao, Yu-Fen' _publ_section_title ; (S)-3-[4-(Benzyloxy)phenyl]-2-hydroxypropanoic acid ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2286 _journal_page_last o2287 _journal_volume 61 _journal_year 2005 _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 102.784 _cell_angle_gamma 90.000 _cell_length_a 8.5323 _cell_length_b 5.7824 _cell_length_c 14.0503 _exptl_crystal_F_000 288.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file rn6049Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in P 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 78.88 _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 8.13 15.30 0.60 o 2 0 0 1258.21 1375.83 31.18 o 3 0 0 49.29 47.87 1.27 o 4 0 0 2.45 2.49 0.23 o 5 0 0 24.90 23.90 0.84 o 6 0 0 1.63 3.10 0.91 o 7 0 0 6.37 5.81 0.47 o 8 0 0 25.04 24.85 1.48 o 9 0 0 29.24 25.35 1.60 o 10 0 0 0.01 0.39 0.39 o 1 1 0 4856.69 4722.45 92.17 o 2 1 0 3.05 0.79 0.23 o 4 1 0 58.36 45.71 1.11 o 5 1 0 83.25 95.66 1.76 o 6 1 0 25.93 25.46 0.98 o 7 1 0 27.90 31.60 0.96 o 8 1 0 2.64 1.85 0.29 o 9 1 0 2.77 2.73 0.43 o 0 2 0 637.71 628.10 20.70 o 1 2 0 560.83 538.05 13.31 o 2 2 0 107.02 88.12 1.91 o 3 2 0 271.67 314.75 6.38 o 4 2 0 9.06 6.09 0.49 o 5 2 0 16.72 13.82 0.99 o 6 2 0 103.49 116.76 2.58 o 7 2 0 13.62 16.98 0.69 o 8 2 0 15.36 15.69 0.69 o 9 2 0 3.61 4.59 0.44 o 1 3 0 100.72 105.95 2.31 o 2 3 0 371.76 423.25 8.52 o 3 3 0 104.06 130.30 2.84 o 4 3 0 203.31 177.51 3.74 o 5 3 0 34.34 38.01 1.64 o 7 3 0 25.72 29.44 0.99 o 8 3 0 1.49 0.92 0.33 o 9 3 0 0.86 1.06 0.36 o 0 4 0 141.47 140.16 5.05 o 1 4 0 41.98 42.22 1.13 o 2 4 0 57.07 50.00 1.31 o 3 4 0 46.01 37.04 1.29 o 4 4 0 46.60 50.45 1.20 o 5 4 0 26.04 27.16 0.81 o 6 4 0 14.79 14.72 0.86 o 7 4 0 5.88 6.31 0.65 o 8 4 0 0.05 0.04 0.35 o 1 5 0 342.20 336.15 8.74 o 2 5 0 114.56 119.63 3.25 o 3 5 0 20.32 17.77 0.76 o 4 5 0 40.67 45.13 1.39 o 5 5 0 1.01 1.72 0.40 o 6 5 0 1.16 1.65 0.41 o 7 5 0 10.09 9.64 0.83 o 0 6 0 35.91 40.23 2.54 o 1 6 0 28.82 26.46 0.98 o 2 6 0 1.91 0.97 0.34 o 3 6 0 4.10 6.05 0.82 o 4 6 0 7.18 7.52 1.34 o 5 6 0 3.75 3.82 0.60 o -10 0 1 0.69 0.76 0.44 o -9 0 1 35.36 35.84 1.96 o -8 0 1 0.32 0.44 0.34 o -7 0 1 97.05 97.41 2.66 o -6 0 1 107.09 104.01 3.76 o -5 0 1 7.68 8.85 0.45 o -4 0 1 28.03 37.28 1.08 o -3 0 1 5.04 2.61 0.30 o -2 0 1 4166.34 3880.97 126.58 o 1 0 1 505.87 389.76 12.86 o 2 0 1 5877.40 5507.27 124.26 o 3 0 1 0.69 0.19 0.32 o 4 0 1 10.62 13.40 0.90 o 5 0 1 69.06 65.56 1.83 o 6 0 1 42.43 49.46 1.52 o 7 0 1 45.27 42.74 1.42 o 8 0 1 24.66 24.15 1.47 o 9 0 1 42.97 45.92 2.35 o -10 1 1 0.26 0.30 0.30 o -9 1 1 0.58 0.82 0.31 o -8 1 1 11.70 9.98 0.52 o -7 1 1 31.18 26.34 0.84 o -6 1 1 23.14 24.70 0.79 o -5 1 1 70.70 60.60 1.18 o -3 1 1 66.22 89.71 2.42 o -2 1 1 328.29 404.41 8.04 o -1 1 1 486.62 461.74 11.40 o 0 1 1 67.77 72.12 1.42 o 1 1 1 5419.39 4463.85 100.23 o 2 1 1 2376.98 2372.65 54.51 o 3 1 1 304.76 350.14 5.74 o 4 1 1 240.07 255.44 4.28 o 5 1 1 20.74 20.90 0.55 o 7 1 1 4.23 3.56 0.33 o 8 1 1 11.31 14.26 0.64 o 9 1 1 7.67 7.25 0.59 o -9 2 1 3.20 4.76 0.45 o -8 2 1 13.67 11.45 0.64 o -7 2 1 12.04 10.44 0.53 o -5 2 1 4.91 4.43 0.35 o -4 2 1 79.85 91.54 2.65 o -3 2 1 159.68 187.47 3.90 o -2 2 1 322.06 387.10 6.55 o -1 2 1 460.08 529.98 10.49 o 0 2 1 249.61 332.34 7.83 o 1 2 1 954.13 1069.70 17.82 o 2 2 1 400.54 402.20 6.01 o 3 2 1 218.97 268.21 6.94 o 4 2 1 2.30 0.64 0.12 o 5 2 1 34.12 32.76 0.93 o 6 2 1 34.87 34.06 1.28 o 7 2 1 11.05 8.10 0.47 o 8 2 1 15.76 12.37 0.62 o 9 2 1 8.58 8.74 0.68 o -9 3 1 0.03 0.25 0.25 o -8 3 1 1.23 1.08 0.29 o -7 3 1 23.71 19.74 1.44 o -6 3 1 12.76 9.14 0.48 o -5 3 1 78.63 53.60 3.56 o -4 3 1 3.33 2.17 0.31 o -3 3 1 147.21 152.25 3.27 o -2 3 1 160.93 192.90 3.40 o -1 3 1 35.41 28.52 0.79 o 0 3 1 8.27 4.47 0.29 o 1 3 1 4.34 1.08 0.23 o 2 3 1 260.60 243.01 4.28 o 3 3 1 68.03 77.67 1.56 o 4 3 1 15.68 14.98 0.57 o 7 3 1 35.07 30.97 1.52 o 8 3 1 1.37 1.58 0.58 o -8 4 1 0.55 1.32 0.58 o -7 4 1 0.90 0.93 0.28 o -6 4 1 8.70 9.86 0.48 o -5 4 1 2.22 1.91 0.33 o -4 4 1 9.13 11.26 0.68 o -3 4 1 279.36 256.40 9.65 o -2 4 1 16.40 11.48 0.52 o -1 4 1 114.01 107.50 2.06 o 0 4 1 52.30 54.01 1.30 o 1 4 1 2.81 1.78 0.25 o 2 4 1 20.39 20.67 0.61 o 3 4 1 73.04 67.92 1.74 o 4 4 1 11.95 11.31 1.47 o 5 4 1 138.15 138.28 3.23 o 6 4 1 7.46 7.96 1.23 o 7 4 1 1.97 1.21 0.67 o 8 4 1 0.59 0.90 0.34 o -7 5 1 3.05 5.75 0.85 o -6 5 1 4.88 4.69 0.50 o -5 5 1 1.59 3.52 0.42 o -4 5 1 1.64 0.96 0.33 o -3 5 1 25.90 21.56 0.81 o -2 5 1 122.95 139.15 3.17 o -1 5 1 227.10 238.73 6.38 o 0 5 1 130.65 129.69 3.45 o 1 5 1 29.23 27.30 0.80 o 2 5 1 2.09 1.81 0.32 o 3 5 1 3.47 1.60 0.37 o 4 5 1 2.74 6.81 0.67 o 5 5 1 0.65 0.54 0.31 o 6 5 1 3.77 5.62 0.65 o -5 6 1 11.63 10.84 0.81 o -4 6 1 2.18 3.30 0.51 o -3 6 1 2.36 1.36 0.32 o -2 6 1 12.23 12.93 0.82 o -1 6 1 10.31 12.95 1.38 o 0 6 1 7.71 6.21 0.64 o 1 6 1 16.37 14.96 0.86 o 2 6 1 15.72 15.72 1.04 o 3 6 1 12.46 12.76 0.86 o 4 6 1 6.53 5.80 0.68 o 5 6 1 1.88 2.91 0.56 o -10 0 2 1.08 0.54 0.42 o -9 0 2 40.53 33.90 1.90 o -8 0 2 6.33 5.50 0.72 o -7 0 2 17.08 15.86 0.74 o -6 0 2 1.78 1.73 0.24 o -5 0 2 123.56 117.61 4.32 o -4 0 2 13.75 9.69 0.64 o -3 0 2 7.94 9.63 0.56 o -1 0 2 481.72 469.95 9.14 o 1 0 2 647.83 694.16 41.92 o 2 0 2 6221.87 6079.76 251.57 o 3 0 2 42.11 64.54 1.70 o 4 0 2 103.43 138.59 3.44 o 5 0 2 48.99 55.35 1.61 o 6 0 2 16.70 16.13 0.73 o 7 0 2 53.22 51.47 2.47 o 8 0 2 66.17 61.27 2.78 o 9 0 2 6.74 6.67 0.84 o -10 1 2 0.40 0.40 0.28 o -9 1 2 0.20 0.43 0.27 o -8 1 2 6.64 5.87 0.42 o -7 1 2 5.83 7.04 0.49 o -6 1 2 34.56 32.96 1.61 o -3 1 2 9.33 4.58 0.30 o -2 1 2 52.77 77.03 1.40 o -1 1 2 93.01 79.86 1.85 o 0 1 2 122.96 101.63 1.72 o 1 1 2 161.94 201.59 6.79 o 2 1 2 1112.76 1286.29 34.35 o 3 1 2 1991.26 2111.79 33.80 o 4 1 2 612.99 741.68 12.04 o 5 1 2 64.96 51.19 1.08 o 6 1 2 3.95 5.40 0.47 o 7 1 2 13.93 12.72 0.57 o 8 1 2 1.18 1.85 0.29 o 9 1 2 2.03 1.98 0.40 o -9 2 2 8.09 7.63 0.51 o -8 2 2 13.85 14.94 0.66 o -7 2 2 42.72 34.62 1.18 o -4 2 2 96.35 123.53 2.70 o -3 2 2 483.62 554.57 11.06 o -2 2 2 901.25 885.82 14.80 o -1 2 2 246.10 242.55 6.05 o 0 2 2 297.32 188.32 3.66 o 1 2 2 197.90 233.07 3.54 o 2 2 2 74.93 50.95 0.89 o 3 2 2 458.81 460.83 30.97 o 5 2 2 27.53 32.57 0.94 o 6 2 2 232.90 224.26 9.76 o 7 2 2 15.33 21.82 0.81 o 8 2 2 19.81 21.67 1.08 o 9 2 2 2.44 3.12 0.50 o -9 3 2 1.20 1.56 0.32 o -8 3 2 5.96 4.51 0.59 o -7 3 2 31.42 26.92 1.70 o -6 3 2 29.26 31.16 1.65 o -5 3 2 51.34 55.36 1.58 o -4 3 2 170.03 207.39 4.39 o -3 3 2 93.03 77.28 1.81 o -2 3 2 511.70 520.74 8.82 o -1 3 2 360.55 456.39 7.75 o 0 3 2 43.04 35.18 0.88 o 1 3 2 82.27 103.26 1.93 o 2 3 2 142.73 150.35 2.74 o 3 3 2 7.57 8.53 0.49 o 4 3 2 30.82 25.55 0.78 o 6 3 2 16.03 14.27 0.84 o 7 3 2 88.65 86.06 4.96 o 8 3 2 0.99 1.28 0.39 o -8 4 2 0.26 0.42 0.23 o -7 4 2 3.75 2.52 0.30 o -6 4 2 15.69 15.09 0.67 o -5 4 2 37.15 30.43 1.06 o -4 4 2 1.02 1.44 0.25 o -3 4 2 60.78 34.35 1.66 o -2 4 2 5.68 4.81 0.36 o -1 4 2 82.08 75.86 1.54 o 0 4 2 12.69 13.51 0.51 o 1 4 2 24.27 27.01 0.83 o 2 4 2 22.35 15.38 0.51 o 3 4 2 84.74 77.95 2.14 o 4 4 2 48.20 44.19 1.60 o 5 4 2 67.71 61.03 2.80 o 6 4 2 23.16 25.59 1.22 o 7 4 2 8.37 9.66 1.07 o -7 5 2 5.40 5.32 0.54 o -6 5 2 2.52 3.40 0.44 o -5 5 2 2.17 0.87 0.26 o -4 5 2 14.10 9.94 0.57 o -3 5 2 17.27 22.56 0.84 o -2 5 2 3.09 1.86 0.30 o -1 5 2 42.64 40.63 2.75 o 0 5 2 7.64 6.62 0.55 o 1 5 2 81.82 73.23 2.24 o 2 5 2 2.38 3.34 0.47 o 3 5 2 27.43 29.96 1.29 o 4 5 2 31.50 26.99 1.26 o 5 5 2 8.39 7.92 0.88 o 6 5 2 6.07 7.25 0.75 o -5 6 2 6.37 8.21 0.63 o -4 6 2 2.64 3.97 0.66 o -3 6 2 1.08 0.82 0.73 o -2 6 2 3.27 5.76 0.66 o -1 6 2 5.66 7.18 0.70 o 0 6 2 38.26 38.38 1.60 o 1 6 2 13.62 11.87 0.78 o 2 6 2 12.66 12.79 0.84 o 3 6 2 16.11 17.93 1.04 o 4 6 2 20.69 19.80 1.14 o -10 0 3 3.96 4.62 0.77 o -9 0 3 28.54 26.97 1.64 o -8 0 3 34.21 32.13 1.74 o -7 0 3 13.85 12.68 0.95 o -6 0 3 1.14 3.95 0.48 o -5 0 3 1.90 1.40 0.34 o -4 0 3 46.07 46.32 1.90 o -1 0 3 2188.39 2274.59 43.76 o 0 0 3 2590.66 2832.49 92.68 o 1 0 3 933.18 982.97 32.21 o 2 0 3 517.13 677.49 15.49 o 3 0 3 57.33 49.35 1.38 o 4 0 3 361.86 406.20 9.50 o 5 0 3 0.00 -0.06 0.16 o 6 0 3 1.06 2.21 0.41 o 7 0 3 14.42 16.66 1.43 o 8 0 3 17.00 20.05 1.37 o 9 0 3 6.28 6.88 0.89 o -10 1 3 2.51 3.19 0.49 o -9 1 3 3.97 4.40 0.51 o -8 1 3 13.97 12.40 0.56 o -7 1 3 2.10 1.98 0.32 o -6 1 3 6.09 6.05 0.43 o -5 1 3 11.08 7.75 0.61 o -3 1 3 96.67 93.50 2.03 o -2 1 3 105.42 65.60 1.21 o -1 1 3 93.36 67.25 1.09 o 0 1 3 804.86 645.74 21.26 o 1 1 3 91.15 101.05 1.74 o 2 1 3 253.55 238.60 3.97 o 3 1 3 120.63 161.92 2.79 o 4 1 3 484.46 535.77 8.78 o 5 1 3 124.89 127.42 2.67 o 6 1 3 8.12 7.92 0.54 o 7 1 3 5.94 7.21 0.44 o 8 1 3 2.51 3.26 0.37 o 9 1 3 0.59 0.92 0.49 o -9 2 3 1.00 0.27 0.22 o -8 2 3 15.37 11.50 0.58 o -5 2 3 15.49 14.13 1.40 o -4 2 3 47.82 52.89 1.32 o -3 2 3 143.22 126.28 2.73 o -2 2 3 613.11 698.54 11.73 o -1 2 3 66.79 90.88 2.60 o 0 2 3 1535.10 1623.06 36.78 o 1 2 3 27.68 21.14 0.48 o 4 2 3 360.90 359.65 12.30 o 5 2 3 91.24 89.08 2.05 o 6 2 3 144.47 137.12 3.01 o 7 2 3 52.84 45.90 1.68 o 8 2 3 14.37 15.91 0.93 o 9 2 3 2.18 2.97 0.51 o -9 3 3 4.66 3.80 0.43 o -8 3 3 13.82 14.34 0.68 o -6 3 3 38.27 34.47 1.23 o -5 3 3 18.13 18.56 0.87 o -4 3 3 44.05 34.34 1.21 o -3 3 3 79.59 119.68 2.66 o -2 3 3 22.76 27.98 1.30 o -1 3 3 41.24 62.25 1.54 o 0 3 3 3.59 1.34 0.49 o 1 3 3 513.82 604.30 10.20 o 2 3 3 67.01 75.39 1.31 o 3 3 3 62.07 49.85 1.46 o 4 3 3 14.72 14.54 1.17 o 5 3 3 287.34 228.48 8.34 o 6 3 3 55.33 51.45 4.19 o 7 3 3 12.03 11.62 0.82 o 8 3 3 8.85 11.24 1.03 o -8 4 3 4.35 4.75 0.44 o -7 4 3 0.94 0.91 0.31 o -6 4 3 14.68 12.57 0.62 o -5 4 3 13.54 17.11 0.70 o -4 4 3 1.90 1.51 0.25 o -3 4 3 7.73 10.60 0.51 o -2 4 3 11.49 7.76 0.43 o -1 4 3 105.77 98.15 3.17 o 0 4 3 10.74 6.09 0.34 o 1 4 3 1.30 1.60 0.28 o 2 4 3 51.59 61.71 1.96 o 3 4 3 2.32 3.87 0.48 o 4 4 3 47.37 42.02 6.21 o 5 4 3 9.55 8.48 0.71 o 6 4 3 1.78 1.56 0.43 o 7 4 3 3.06 4.17 0.61 o -7 5 3 8.06 10.02 0.82 o -6 5 3 1.32 1.63 0.32 o -5 5 3 3.36 4.54 0.43 o -4 5 3 3.99 7.19 0.49 o -3 5 3 12.17 9.14 0.53 o -2 5 3 11.41 8.49 0.51 o -1 5 3 67.61 60.73 2.09 o 0 5 3 111.08 115.17 3.20 o 1 5 3 100.68 96.57 3.88 o 2 5 3 62.23 60.33 2.03 o 3 5 3 0.48 0.40 0.29 o 4 5 3 7.68 8.41 0.73 o 5 5 3 2.87 2.94 0.53 o 6 5 3 13.26 13.08 2.07 o -5 6 3 5.61 5.48 1.09 o -4 6 3 5.49 5.60 1.11 o -3 6 3 5.52 4.84 0.65 o -2 6 3 3.23 3.78 1.09 o -1 6 3 2.60 3.57 0.92 o 0 6 3 1.04 0.78 0.37 o 1 6 3 33.15 33.59 1.55 o 2 6 3 23.75 23.11 1.48 o 3 6 3 9.92 8.68 1.35 o 4 6 3 9.94 11.67 1.88 o -10 0 4 6.36 7.83 0.93 o -9 0 4 13.70 16.42 1.25 o -8 0 4 42.41 40.00 2.05 o -7 0 4 8.46 10.59 0.87 o -6 0 4 9.88 16.77 1.05 o -5 0 4 0.19 0.09 0.20 o -2 0 4 220.18 217.68 4.34 o 0 0 4 1260.71 1383.35 54.52 o 1 0 4 532.62 521.13 14.90 o 2 0 4 241.62 216.12 5.12 o 3 0 4 94.24 99.15 2.54 o 4 0 4 26.60 29.78 1.03 o 5 0 4 0.65 0.91 0.24 o 6 0 4 2.68 1.72 0.30 o 7 0 4 0.10 0.35 0.23 o 8 0 4 24.32 19.39 1.37 o 9 0 4 0.60 2.29 0.61 o -10 1 4 2.53 3.31 0.49 o -9 1 4 3.89 3.20 0.46 o -8 1 4 7.54 7.24 0.43 o -7 1 4 7.32 8.56 0.61 o -4 1 4 189.63 181.19 7.93 o -3 1 4 15.62 14.16 0.46 o -2 1 4 39.71 23.41 0.88 o -1 1 4 8.12 5.74 0.18 o 0 1 4 115.36 174.87 5.96 o 1 1 4 383.57 342.80 6.48 o 2 1 4 804.51 810.28 13.10 o 3 1 4 80.17 91.86 1.68 o 4 1 4 22.63 24.43 0.63 o 5 1 4 54.80 54.89 1.33 o 6 1 4 95.46 111.14 2.46 o 7 1 4 16.99 13.16 0.60 o 8 1 4 2.62 3.83 0.52 o 9 1 4 5.30 6.52 0.92 o -9 2 4 11.91 11.00 0.66 o -8 2 4 5.56 9.47 0.65 o -6 2 4 37.43 37.49 1.28 o -5 2 4 15.52 13.86 0.57 o -4 2 4 43.98 46.03 1.20 o -3 2 4 340.88 378.87 6.45 o -2 2 4 53.78 68.78 1.32 o -1 2 4 723.08 748.93 11.12 o 0 2 4 95.06 106.37 1.86 o 1 2 4 248.35 226.37 4.40 o 2 2 4 2.96 2.95 0.19 o 3 2 4 305.43 290.13 4.88 o 4 2 4 32.71 27.23 0.75 o 5 2 4 166.70 198.66 5.10 o 6 2 4 51.35 42.29 1.55 o 7 2 4 23.13 25.07 1.16 o 8 2 4 2.72 3.44 0.62 o -9 3 4 3.62 3.77 0.42 o -7 3 4 16.00 13.87 0.75 o -6 3 4 53.78 56.14 2.36 o -5 3 4 4.63 5.40 0.38 o -4 3 4 67.85 76.23 1.85 o -3 3 4 89.84 96.98 2.23 o -2 3 4 220.60 278.79 5.62 o -1 3 4 121.52 118.42 2.56 o 1 3 4 26.23 40.05 0.95 o 2 3 4 63.53 55.40 1.72 o 3 3 4 43.01 52.85 1.48 o 4 3 4 1.32 2.75 0.42 o 5 3 4 0.74 2.08 0.44 o 6 3 4 27.64 30.69 1.35 o 7 3 4 24.02 20.78 1.13 o 8 3 4 9.51 9.41 1.57 o -8 4 4 0.29 0.41 0.23 o -7 4 4 3.74 4.92 0.45 o 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