#------------------------------------------------------------------------------ #$Date: 2011-02-15 17:23:33 +0200 (Tue, 15 Feb 2011) $ #$Revision: 11387 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2228604.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228604_Fobs loop_ _publ_author_name 'Gu, Zhun' 'Jia, Hong-Sheng' 'Cheng, Wei' _publ_section_title ; 2-(4-Hydroxyphenoxy)propanoic acid ; _journal_coeditor_code XU5075 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3366 _journal_volume 66 _journal_year 2010 _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 114.780 _cell_angle_gamma 90.000 _cell_length_a 6.2050 _cell_length_b 11.8530 _cell_length_c 6.7160 _exptl_crystal_F_000 192.00 _reflns_d_resolution_high 0.8123 _[local]_cod_data_source_file xu5075Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' J in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 56.59 _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 40.97 33.56 0.46 o 2 0 0 107.60 109.72 1.17 o 3 0 0 277.06 285.71 2.40 o 4 0 0 25.24 22.40 0.88 o 5 0 0 24.88 24.22 1.06 o 6 0 0 0.00 0.15 0.44 o 1 1 0 597.29 577.98 8.97 o 2 1 0 276.68 267.39 1.88 o 3 1 0 286.44 308.17 2.52 o 4 1 0 57.40 58.32 1.36 o 5 1 0 7.08 8.38 0.69 o 6 1 0 13.79 14.22 1.01 o 0 2 0 119.08 143.09 0.97 o 1 2 0 2105.24 2152.80 21.02 o 2 2 0 764.84 728.75 13.81 o 3 2 0 232.36 232.20 2.23 o 4 2 0 206.03 224.12 2.61 o 5 2 0 37.58 36.16 1.34 o 6 2 0 16.78 16.28 1.16 o 1 3 0 2288.31 2370.87 24.26 o 2 3 0 91.33 91.23 1.19 o 3 3 0 122.37 114.32 1.62 o 4 3 0 97.69 95.10 1.79 o 5 3 0 17.53 18.36 0.98 o 6 3 0 19.97 23.72 1.23 o 0 4 0 81.90 91.49 1.08 o 1 4 0 509.35 513.00 2.65 o 2 4 0 17.72 20.21 0.63 o 3 4 0 74.68 76.43 1.40 o 4 4 0 52.58 51.58 1.40 o 5 4 0 3.88 3.97 0.58 o 6 4 0 2.32 2.68 0.57 o 1 5 0 43.71 51.68 0.91 o 2 5 0 147.84 143.63 1.70 o 3 5 0 16.92 16.60 0.71 o 4 5 0 62.61 60.93 1.54 o 5 5 0 81.01 81.05 2.04 o 6 5 0 0.42 0.62 0.48 o 0 6 0 6.89 9.94 0.46 o 1 6 0 197.21 204.42 1.99 o 2 6 0 63.17 70.32 1.30 o 3 6 0 11.44 13.29 0.70 o 4 6 0 35.44 31.67 1.24 o 5 6 0 11.27 9.24 0.90 o 6 6 0 2.45 1.36 0.64 o 1 7 0 31.27 26.35 0.80 o 2 7 0 21.39 19.58 0.75 o 3 7 0 1.47 1.66 0.36 o 4 7 0 22.52 20.20 1.05 o 5 7 0 20.84 21.59 1.22 o 6 7 0 1.48 1.49 0.57 o 0 8 0 9.50 9.64 0.57 o 1 8 0 40.12 41.04 1.09 o 2 8 0 13.72 15.85 0.76 o 3 8 0 12.07 11.48 0.75 o 4 8 0 38.73 39.65 1.39 o 5 8 0 6.04 7.98 0.80 o 1 9 0 8.51 11.27 0.66 o 2 9 0 1.11 0.62 0.34 o 3 9 0 8.89 11.11 0.78 o 4 9 0 4.66 5.01 0.63 o 5 9 0 5.50 5.33 0.78 o 0 10 0 70.42 72.53 1.67 o 1 10 0 0.24 0.49 0.34 o 2 10 0 34.35 36.05 1.26 o 3 10 0 20.39 20.11 1.12 o 4 10 0 11.49 11.46 0.89 o 5 10 0 0.65 0.95 0.48 o 1 11 0 5.17 4.83 0.60 o 2 11 0 31.26 33.54 1.35 o 3 11 0 38.34 42.23 1.59 o 4 11 0 0.49 0.55 0.48 o 0 12 0 23.08 26.39 1.20 o 1 12 0 36.05 39.33 1.42 o 2 12 0 17.87 15.44 1.04 o 3 12 0 5.67 3.53 0.74 o 1 13 0 19.90 22.16 1.19 o 2 13 0 4.19 6.19 0.86 o 3 13 0 6.14 5.85 0.75 o 0 14 0 21.84 24.07 1.28 o 1 14 0 19.01 15.19 1.03 o -7 0 1 10.33 7.59 0.88 o -6 0 1 3.81 4.81 0.64 o -5 0 1 28.65 27.75 1.04 o -4 0 1 563.66 581.16 3.89 o -3 0 1 29.45 28.51 0.70 o -2 0 1 22.85 24.53 0.53 o -1 0 1 2680.65 2662.05 22.80 o 0 0 1 404.46 403.79 5.31 o 1 0 1 5.06 3.69 0.22 o 2 0 1 1.94 2.95 0.28 o 3 0 1 4.61 4.04 0.39 o 4 0 1 5.40 5.99 0.56 o 5 0 1 13.65 14.60 0.88 o 6 0 1 12.88 12.27 0.99 o -7 1 1 0.02 0.97 0.46 o -6 1 1 10.53 6.83 0.81 o -5 1 1 23.93 22.92 0.99 o -4 1 1 81.34 77.71 1.44 o -3 1 1 393.75 388.01 2.63 o -2 1 1 57.07 57.87 0.83 o -1 1 1 46.20 50.48 0.62 o 0 1 1 601.36 637.24 7.01 o 1 1 1 295.75 302.93 1.87 o 2 1 1 156.25 150.94 1.61 o 3 1 1 39.90 44.44 1.06 o 4 1 1 1.65 2.03 0.46 o 5 1 1 13.95 15.78 0.99 o 6 1 1 3.91 5.04 0.70 o -7 2 1 3.35 3.43 0.69 o -6 2 1 0.41 0.44 0.43 o -5 2 1 1.94 1.62 0.49 o -4 2 1 11.77 9.48 0.57 o -3 2 1 216.78 216.70 2.01 o -2 2 1 396.77 403.67 2.31 o -1 2 1 278.51 282.64 1.63 o 0 2 1 3202.74 3086.44 131.90 o 1 2 1 307.75 320.26 2.00 o 2 2 1 293.53 295.47 2.31 o 3 2 1 30.22 33.19 0.96 o 4 2 1 34.90 34.65 1.18 o 5 2 1 19.27 18.98 1.06 o 6 2 1 2.08 1.01 0.52 o -7 3 1 25.43 26.74 1.42 o -6 3 1 15.30 15.71 1.00 o -5 3 1 11.74 11.62 0.78 o -4 3 1 26.83 27.50 0.93 o -3 3 1 191.15 217.27 2.11 o -2 3 1 683.15 673.24 13.49 o -1 3 1 467.16 459.30 9.67 o 0 3 1 1725.70 1741.36 19.60 o 1 3 1 128.75 120.65 1.29 o 2 3 1 58.92 61.46 1.10 o 3 3 1 21.98 24.52 0.85 o 4 3 1 4.92 2.79 0.55 o 5 3 1 18.55 18.24 1.04 o 6 3 1 0.77 0.05 0.49 o -7 4 1 0.23 1.61 0.52 o -6 4 1 15.84 15.52 1.04 o -5 4 1 27.84 23.18 1.05 o -4 4 1 8.78 8.56 0.59 o -3 4 1 26.26 32.97 0.87 o -2 4 1 59.15 62.31 1.02 o -1 4 1 575.36 548.40 11.73 o 0 4 1 101.46 110.97 0.87 o 1 4 1 208.68 166.37 0.20 o 2 4 1 218.77 225.94 2.20 o 3 4 1 35.28 34.49 1.03 o 4 4 1 121.87 120.54 2.23 o 5 4 1 7.53 6.94 0.78 o 6 4 1 7.28 6.57 0.84 o -6 5 1 9.70 9.84 0.82 o -5 5 1 125.00 121.00 2.41 o -4 5 1 107.40 107.75 1.95 o -3 5 1 29.17 31.22 0.90 o -2 5 1 128.72 128.52 1.58 o -1 5 1 429.91 415.41 2.79 o 0 5 1 52.08 56.54 0.68 o 1 5 1 754.82 737.22 16.00 o 2 5 1 92.65 81.69 1.41 o 3 5 1 64.13 64.73 1.49 o 4 5 1 99.81 98.30 2.12 o 5 5 1 10.88 10.27 0.92 o 6 5 1 0.46 1.38 0.46 o -6 6 1 27.59 27.33 1.41 o -5 6 1 28.67 32.41 1.32 o -4 6 1 16.35 16.30 0.86 o -3 6 1 96.83 93.71 1.64 o -2 6 1 62.26 70.61 1.27 o -1 6 1 57.97 57.25 1.05 o 0 6 1 4.79 6.88 0.50 o 1 6 1 527.24 587.02 3.65 o 2 6 1 147.56 143.37 2.00 o 3 6 1 66.37 70.88 1.62 o 4 6 1 88.11 85.89 2.01 o 5 6 1 3.17 2.13 0.59 o -6 7 1 3.27 5.38 0.74 o -5 7 1 15.95 15.24 1.03 o -4 7 1 82.53 79.05 1.89 o -3 7 1 51.49 53.58 1.35 o -2 7 1 53.05 55.22 1.22 o -1 7 1 10.99 10.92 0.55 o 0 7 1 28.61 29.43 0.60 o 1 7 1 53.46 57.08 1.26 o 2 7 1 60.93 63.23 1.44 o 3 7 1 5.71 6.16 0.62 o 4 7 1 13.28 0.12 0.39 o 5 7 1 36.89 35.91 1.53 o -6 8 1 3.80 3.59 0.81 o -5 8 1 50.36 52.05 1.70 o -4 8 1 66.60 59.98 1.73 o -3 8 1 0.15 0.13 0.29 o -2 8 1 17.03 21.08 0.84 o -1 8 1 101.78 98.07 1.63 o 0 8 1 159.57 171.21 2.42 o 1 8 1 3.79 7.11 0.56 o 2 8 1 65.30 66.52 1.59 o 3 8 1 261.98 281.64 3.45 o 4 8 1 10.40 11.41 0.93 o 5 8 1 3.20 2.02 0.63 o -5 9 1 0.09 0.15 0.51 o -4 9 1 8.95 6.92 0.76 o -3 9 1 1.79 3.51 0.51 o -2 9 1 3.87 2.56 0.46 o -1 9 1 30.35 27.20 0.97 o 0 9 1 7.47 5.99 0.39 o 1 9 1 21.26 22.16 0.96 o 2 9 1 126.26 134.01 2.37 o 3 9 1 37.61 43.00 1.58 o 4 9 1 16.43 17.83 1.11 o 5 9 1 5.05 5.31 0.81 o -5 10 1 0.49 0.05 0.52 o -4 10 1 3.06 3.23 0.61 o -3 10 1 5.97 7.36 0.69 o -2 10 1 13.76 10.47 0.76 o -1 10 1 23.70 26.83 1.07 o 0 10 1 31.77 34.22 0.83 o 1 10 1 67.95 77.07 1.84 o 2 10 1 39.28 40.32 1.42 o 3 10 1 6.57 4.36 0.60 o 4 10 1 20.34 19.14 1.17 o -4 11 1 0.16 0.44 0.51 o -3 11 1 14.75 12.54 0.95 o -2 11 1 6.12 6.53 0.67 o -1 11 1 54.71 54.89 1.57 o 0 11 1 5.80 6.17 0.46 o 1 11 1 32.78 34.85 1.35 o 2 11 1 19.23 0.04 0.46 o 3 11 1 19.37 19.98 1.17 o 4 11 1 5.08 5.82 0.74 o -4 12 1 5.59 2.96 0.65 o -3 12 1 6.27 5.96 0.78 o -2 12 1 7.99 7.96 0.77 o -1 12 1 0.86 0.78 0.45 o 0 12 1 49.27 51.67 1.21 o 1 12 1 10.77 14.87 1.02 o 2 12 1 11.83 12.11 0.90 o 3 12 1 0.40 0.81 0.54 o -3 13 1 2.59 2.06 0.66 o -2 13 1 9.90 11.03 0.91 o -1 13 1 8.64 8.88 0.85 o 0 13 1 9.40 11.71 0.91 o 1 13 1 7.92 7.92 0.91 o 2 13 1 0.33 0.93 0.53 o -2 14 1 3.52 3.02 0.69 o -1 14 1 7.07 6.65 0.81 o 0 14 1 5.34 5.76 0.54 o 1 14 1 4.25 4.53 0.78 o -7 0 2 12.31 12.21 0.97 o -6 0 2 2.53 3.50 0.58 o -5 0 2 50.47 48.72 1.37 o -4 0 2 212.59 206.78 2.31 o -3 0 2 55.19 52.05 0.97 o -2 0 2 668.13 650.43 12.75 o -1 0 2 25.12 21.88 0.50 o 0 0 2 45.32 42.40 0.53 o 1 0 2 0.42 0.42 0.17 o 2 0 2 5.67 3.59 0.34 o 3 0 2 7.40 7.85 0.56 o 4 0 2 24.89 27.20 1.12 o 5 0 2 26.73 25.74 1.28 o -7 1 2 5.30 5.51 0.71 o -6 1 2 11.66 9.67 0.82 o -5 1 2 63.36 56.77 1.47 o -4 1 2 97.93 86.58 1.54 o -3 1 2 109.66 113.48 1.47 o -2 1 2 536.06 486.76 11.06 o -1 1 2 278.42 275.14 1.77 o 0 1 2 573.52 541.24 14.69 o 1 1 2 33.45 36.53 0.79 o 2 1 2 172.36 165.58 1.96 o 3 1 2 21.64 17.05 0.84 o 4 1 2 5.71 6.98 0.69 o 5 1 2 43.78 41.70 1.60 o -7 2 2 5.50 4.54 0.70 o -6 2 2 9.02 9.68 0.79 o -5 2 2 23.59 24.79 1.01 o -4 2 2 20.84 26.20 0.89 o -3 2 2 41.37 43.36 0.93 o -2 2 2 382.75 400.89 2.45 o -1 2 2 697.59 669.40 12.34 o 0 2 2 290.23 320.21 1.99 o 1 2 2 82.26 84.21 1.20 o 2 2 2 33.33 39.89 1.00 o 3 2 2 0.84 0.68 0.32 o 4 2 2 114.02 111.08 2.29 o 5 2 2 7.92 9.19 0.80 o -7 3 2 0.78 0.85 0.54 o -6 3 2 91.91 93.75 2.23 o -5 3 2 82.15 81.15 1.85 o -4 3 2 71.82 71.85 1.44 o -3 3 2 218.16 212.65 2.13 o -2 3 2 55.59 57.83 0.96 o -1 3 2 221.74 180.90 0.17 o 0 3 2 274.68 286.93 1.50 o 1 3 2 29.51 36.76 0.83 o 2 3 2 60.28 60.28 1.25 o 3 3 2 57.70 56.06 1.42 o 4 3 2 174.34 170.90 2.76 o 5 3 2 11.95 12.44 0.96 o -7 4 2 12.17 9.63 1.00 o -6 4 2 21.41 24.75 1.31 o -5 4 2 117.05 113.47 2.23 o -4 4 2 8.82 9.06 0.60 o -3 4 2 159.89 155.90 1.93 o -2 4 2 121.66 96.25 0.19 o -1 4 2 409.35 457.34 2.71 o 0 4 2 466.12 429.45 274.48 o 1 4 2 59.81 69.50 1.19 o 2 4 2 1.90 1.57 0.33 o 3 4 2 134.21 132.82 2.21 o 4 4 2 33.02 34.54 1.36 o 5 4 2 5.17 4.60 0.68 o -7 5 2 8.10 8.42 0.86 o -6 5 2 5.69 6.09 0.79 o -5 5 2 27.55 31.04 1.25 o -4 5 2 95.32 89.33 1.75 o -3 5 2 103.52 126.64 1.83 o -2 5 2 170.92 176.06 1.91 o -1 5 2 112.36 118.05 1.47 o 0 5 2 45.03 47.58 1.29 o 1 5 2 167.45 172.03 1.97 o 2 5 2 39.25 37.99 1.12 o 3 5 2 110.26 115.72 2.16 o 4 5 2 0.62 0.12 0.47 o 5 5 2 6.01 5.32 0.67 o -6 6 2 27.03 26.83 1.39 o -5 6 2 84.75 85.37 2.05 o -4 6 2 38.47 37.44 1.22 o 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o 3 9 2 45.72 38.90 1.52 o 4 9 2 0.17 0.45 0.50 o -5 10 2 16.57 12.79 1.01 o -4 10 2 42.61 35.81 1.53 o -3 10 2 10.99 8.79 0.74 o -2 10 2 13.01 11.46 0.77 o -1 10 2 21.79 24.03 0.99 o 0 10 2 88.30 89.76 1.35 o 1 10 2 4.58 5.43 0.64 o 2 10 2 12.16 12.59 0.90 o 3 10 2 17.87 16.46 1.09 o -5 11 2 0.24 0.48 0.50 o -4 11 2 7.51 8.43 0.83 o -3 11 2 0.79 0.80 0.48 o -2 11 2 1.33 0.80 0.50 o -1 11 2 16.90 19.05 0.96 o 0 11 2 2.57 2.90 0.40 o 1 11 2 3.19 5.65 0.64 o 2 11 2 21.54 24.16 1.26 o 3 11 2 3.23 1.25 0.62 o -4 12 2 2.17 2.72 0.63 o -3 12 2 13.07 13.05 1.05 o -2 12 2 0.38 1.19 0.49 o -1 12 2 0.12 0.87 0.43 o 0 12 2 5.62 6.35 0.50 o 1 12 2 0.37 1.01 0.53 o 2 12 2 3.41 4.17 0.69 o -3 13 2 6.43 6.23 0.77 o -2 13 2 3.51 7.15 0.72 o -1 13 2 7.11 8.24 0.75 o 0 13 2 4.43 4.37 0.47 o 1 13 2 10.78 13.80 1.01 o -1 14 2 7.01 6.58 0.78 o 0 14 2 1.23 1.26 0.36 o -7 0 3 1.21 0.45 0.48 o -6 0 3 126.16 127.75 2.49 o -5 0 3 86.91 86.99 1.84 o -4 0 3 27.61 28.55 0.90 o -3 0 3 515.54 524.69 3.40 o -2 0 3 246.95 260.05 2.12 o -1 0 3 130.85 128.53 1.49 o 0 0 3 60.64 66.63 0.81 o 1 0 3 248.15 255.08 2.46 o 2 0 3 316.32 327.01 3.12 o 3 0 3 24.10 23.00 1.02 o 4 0 3 145.45 144.29 2.74 o 5 0 3 8.92 6.99 0.84 o -7 1 3 14.07 13.87 1.04 o -6 1 3 72.32 65.98 1.83 o -5 1 3 173.01 173.98 2.47 o -4 1 3 80.15 86.46 1.58 o -3 1 3 72.72 71.44 1.25 o -2 1 3 298.75 282.94 2.21 o -1 1 3 166.54 178.87 1.76 o 0 1 3 53.06 49.65 0.71 o 1 1 3 24.40 21.79 0.76 o 2 1 3 3.58 1.23 0.43 o 3 1 3 56.23 56.29 1.60 o 4 1 3 81.48 85.12 2.21 o 5 1 3 8.19 8.55 0.88 o -7 2 3 17.24 17.95 1.17 o -6 2 3 53.42 57.20 1.71 o -5 2 3 226.56 232.52 2.93 o -4 2 3 191.86 199.68 2.41 o -3 2 3 100.27 109.03 1.56 o -2 2 3 325.22 334.67 2.45 o -1 2 3 388.82 410.47 2.75 o 0 2 3 613.86 644.74 38.11 o 1 2 3 46.69 49.75 1.14 o 2 2 3 7.43 7.64 0.57 o 3 2 3 71.70 73.03 1.81 o 4 2 3 8.07 9.68 0.81 o 5 2 3 26.53 26.26 1.41 o -7 3 3 25.98 24.66 1.32 o -6 3 3 28.84 31.50 1.35 o -5 3 3 29.53 32.34 1.18 o -4 3 3 115.91 114.96 1.89 o -3 3 3 28.98 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