#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/68/2236881.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_2236881_Fobs loop_ _publ_author_name 'Wang, Jian-Guo' 'Yan, Ping' 'Zhong, Chan-juan' 'Yu, Guo-zhen' _publ_section_title ; 2,2'-[4-Acetyl-1,3-phenylenebis(oxy)]diacetic acid ; _journal_coeditor_code GO2075 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3470 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 86.217 _cell_angle_beta 81.321 _cell_angle_gamma 72.101 _cell_length_a 5.1351 _cell_length_b 7.8346 _cell_length_c 15.6157 _exptl_crystal_F_000 280.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file go2075Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mo_120611b_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 169.77 _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, -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 32.12 27.10 0.80 o 2 0 0 14.98 11.08 0.25 o 3 0 0 11.42 10.57 0.30 o 4 0 0 1.28 1.69 0.13 o 5 0 0 79.40 73.93 1.63 o -5 1 0 9.27 8.51 0.53 o -4 1 0 37.99 32.08 0.81 o -3 1 0 97.74 103.98 1.94 o -2 1 0 1890.75 1979.06 42.17 o -1 1 0 598.83 572.02 8.69 o 0 1 0 84.23 84.96 1.30 o 1 1 0 55.91 61.05 1.13 o 2 1 0 3.18 3.72 0.18 o 3 1 0 27.20 12.24 0.35 o 4 1 0 5.83 4.62 0.25 o 5 1 0 65.80 66.53 2.13 o -5 2 0 0.56 0.53 0.35 o -4 2 0 2.28 1.52 0.27 o -3 2 0 7.86 13.11 0.53 o -2 2 0 493.86 539.10 8.18 o -1 2 0 778.32 747.02 13.78 o 0 2 0 1000.05 990.69 14.95 o 1 2 0 15.99 7.52 0.71 o 3 2 0 164.37 164.41 4.27 o 4 2 0 99.90 101.17 2.66 o 5 2 0 1099.28 1130.07 29.57 o -4 3 0 3.39 1.77 0.35 o -3 3 0 4.71 6.36 0.35 o -2 3 0 122.23 113.84 1.81 o -1 3 0 471.45 477.67 7.29 o 0 3 0 18.55 16.02 0.31 o 1 3 0 443.30 402.27 58.48 o 2 3 0 672.59 678.51 23.70 o 3 3 0 434.61 476.59 12.67 o 5 3 0 13.65 14.72 0.71 o 6 3 0 0.04 0.18 0.18 o -4 4 0 0.92 0.18 0.18 o -3 4 0 34.52 32.13 1.51 o -2 4 0 431.26 421.78 6.41 o -1 4 0 47.53 43.34 0.75 o 0 4 0 6.94 9.40 0.92 o 1 4 0 78.97 89.73 1.44 o 2 4 0 210.53 208.91 3.18 o 3 4 0 384.42 400.44 7.37 o 4 4 0 23.71 25.71 0.89 o 5 4 0 1.77 2.66 0.35 o -3 5 0 3.12 3.19 0.35 o -2 5 0 109.66 109.99 2.19 o -1 5 0 462.92 473.24 7.17 o 0 5 0 14.10 12.79 0.34 o 1 5 0 9.63 6.10 0.56 o 2 5 0 40.35 28.14 2.84 o 3 5 0 14.32 15.34 0.50 o 4 5 0 46.62 43.81 1.00 o 5 5 0 0.23 0.53 0.18 o -3 6 0 3.98 3.90 0.53 o -2 6 0 3.21 3.37 0.25 o -1 6 0 47.60 48.45 0.88 o 0 6 0 39.35 36.49 0.72 o 1 6 0 81.56 92.34 1.54 o 2 6 0 73.40 72.83 1.23 o 3 6 0 168.50 167.27 3.20 o 4 6 0 12.69 13.67 0.53 o 5 6 0 14.10 13.65 0.71 o -2 7 0 22.14 23.23 1.06 o -1 7 0 12.99 14.08 0.41 o 0 7 0 12.81 10.98 0.46 o 1 7 0 11.32 11.35 0.31 o 2 7 0 0.01 0.00 0.13 o 3 7 0 299.62 305.92 5.72 o 4 7 0 80.54 79.96 1.69 o 5 7 0 0.74 0.35 0.35 o -1 8 0 2.93 3.72 0.25 o 0 8 0 4.91 3.91 0.25 o 1 8 0 48.63 46.22 1.13 o 2 8 0 6.21 5.68 0.38 o 3 8 0 12.70 10.46 0.38 o 4 8 0 0.00 -0.12 0.16 o 1 9 0 2.61 2.04 0.25 o 2 9 0 57.88 60.56 3.10 o 3 9 0 20.53 20.94 0.63 o -3 -9 1 3.88 4.36 0.38 o -2 -9 1 25.12 24.12 0.75 o -1 -9 1 97.66 95.11 2.01 o -4 -8 1 12.32 11.55 0.53 o -3 -8 1 6.31 6.03 0.38 o -2 -8 1 92.64 86.69 1.82 o -1 -8 1 12.27 12.78 0.50 o 0 -8 1 11.44 9.77 0.31 o 1 -8 1 4.71 4.88 0.38 o -5 -7 1 3.51 3.55 0.35 o -4 -7 1 24.70 26.70 0.75 o -3 -7 1 762.68 794.63 14.59 o -2 -7 1 70.31 65.76 1.13 o -1 -7 1 25.69 24.66 0.51 o 0 -7 1 30.06 26.67 0.51 o 1 -7 1 49.84 53.18 0.95 o 2 -7 1 34.78 38.48 1.42 o -5 -6 1 155.64 151.79 4.26 o -4 -6 1 4.56 3.91 0.25 o -3 -6 1 28.75 30.78 0.75 o -2 -6 1 7.71 6.87 0.22 o -1 -6 1 19.18 21.62 0.44 o 0 -6 1 43.19 37.84 0.72 o 1 -6 1 118.75 125.01 2.01 o 2 -6 1 43.56 49.09 1.51 o 3 -6 1 21.75 21.46 0.89 o -5 -5 1 33.33 35.11 1.24 o -4 -5 1 10.34 8.87 0.53 o -3 -5 1 156.39 149.37 7.11 o -2 -5 1 145.26 132.57 2.57 o -1 -5 1 69.12 71.13 1.13 o 0 -5 1 408.56 442.90 6.69 o 1 -5 1 103.88 105.13 1.67 o 2 -5 1 1078.49 1126.30 26.47 o 3 -5 1 0.07 -0.18 0.18 o -5 -4 1 23.91 24.12 0.89 o -4 -4 1 9.62 10.64 0.53 o -3 -4 1 1.09 0.89 0.13 o -2 -4 1 16.34 19.88 0.53 o -1 -4 1 18.15 24.13 0.53 o 0 -4 1 2478.79 2797.28 43.47 o 1 -4 1 11.71 10.49 0.23 o 2 -4 1 169.46 168.25 2.63 o 3 -4 1 11.32 12.17 0.43 o 4 -4 1 12.79 13.65 0.71 o -5 -3 1 147.09 153.85 3.01 o -4 -3 1 39.93 42.39 1.24 o -3 -3 1 0.61 1.06 0.18 o -2 -3 1 293.29 312.30 5.73 o -1 -3 1 159.82 162.92 3.08 o 0 -3 1 300.80 309.55 5.87 o 1 -3 1 235.10 274.29 5.16 o 2 -3 1 85.23 98.13 1.94 o 3 -3 1 244.19 257.60 4.96 o 4 -3 1 26.83 25.71 1.06 o -5 -2 1 1.82 2.48 0.35 o -4 -2 1 2.79 2.80 0.16 o -3 -2 1 32.20 29.09 0.89 o -2 -2 1 47.91 37.80 0.75 o -1 -2 1 16.90 22.27 0.50 o 0 -2 1 7.78 5.38 0.10 o 1 -2 1 92.42 107.78 2.01 o 2 -2 1 56.62 63.11 1.06 o 3 -2 1 1.96 1.60 0.18 o 4 -2 1 9.65 9.04 0.53 o 5 -2 1 88.28 82.50 2.66 o -5 -1 1 81.12 82.86 2.48 o -4 -1 1 73.35 77.62 1.56 o -3 -1 1 97.64 95.17 2.66 o -2 -1 1 104.23 88.85 2.31 o -1 -1 1 4.31 2.66 0.18 o 0 -1 1 138.81 141.25 2.24 o 1 -1 1 444.08 433.44 11.79 o 2 -1 1 259.18 272.41 5.04 o 3 -1 1 49.32 54.82 1.19 o 4 -1 1 17.50 18.46 0.55 o 5 -1 1 12.77 11.52 0.71 o -5 0 1 35.40 30.33 1.06 o -4 0 1 60.87 64.04 1.95 o -3 0 1 17.86 22.26 0.50 o -2 0 1 583.55 655.93 12.11 o -1 0 1 218.15 192.65 3.53 o 0 0 1 133.89 140.69 3.79 o 1 0 1 562.65 583.13 10.84 o 2 0 1 809.54 830.88 15.31 o 4 0 1 3.15 3.88 0.21 o 5 0 1 0.93 1.06 0.35 o -5 1 1 61.93 57.83 1.95 o -4 1 1 4.94 4.79 0.35 o -3 1 1 2.41 4.26 0.35 o -2 1 1 191.95 200.29 3.71 o -1 1 1 682.23 661.76 12.15 o 0 1 1 1729.64 1612.71 30.77 o 1 1 1 84.80 71.75 1.32 o 2 1 1 103.14 122.45 3.20 o 3 1 1 69.27 73.65 1.95 o 4 1 1 6.25 6.21 0.25 o 5 1 1 4.78 4.96 0.30 o -5 2 1 12.67 13.12 0.71 o -4 2 1 80.61 84.14 1.82 o -3 2 1 2.08 1.51 0.13 o -2 2 1 22.36 30.57 0.54 o -1 2 1 660.37 631.15 11.57 o 0 2 1 1080.35 996.12 15.27 o 1 2 1 1385.63 1333.08 25.31 o 3 2 1 230.15 217.43 5.69 o 4 2 1 35.45 35.47 1.06 o 5 2 1 64.42 72.11 1.51 o 6 2 1 0.26 0.53 0.35 o -4 3 1 7.63 8.19 0.53 o -3 3 1 102.96 105.35 2.66 o -2 3 1 2.96 2.98 0.18 o -1 3 1 0.76 0.94 0.22 o 0 3 1 834.72 905.34 13.76 o 2 3 1 37.61 31.76 0.63 o 3 3 1 342.08 347.09 6.42 o 4 3 1 2.09 1.95 0.18 o 5 3 1 219.47 233.99 6.22 o 6 3 1 2.05 1.77 0.35 o -4 4 1 4.61 6.56 0.53 o -3 4 1 30.88 29.45 0.75 o -2 4 1 898.49 939.95 17.55 o -1 4 1 135.42 139.30 2.70 o 0 4 1 0.71 -0.01 0.13 o 1 4 1 132.63 155.70 2.43 o 3 4 1 99.53 120.64 2.32 o 4 4 1 69.87 75.05 2.13 o 5 4 1 17.09 17.91 0.71 o 6 4 1 7.86 7.82 0.38 o -3 5 1 18.07 18.48 0.89 o -2 5 1 346.22 385.23 7.36 o -1 5 1 183.08 182.92 2.84 o 0 5 1 64.06 72.75 1.19 o 1 5 1 30.31 36.10 2.03 o 2 5 1 421.80 423.41 8.04 o 3 5 1 1.01 0.56 0.18 o 4 5 1 5.49 5.41 0.25 o 5 5 1 15.28 15.60 0.71 o -3 6 1 51.74 56.40 1.95 o -2 6 1 66.93 69.55 1.51 o -1 6 1 60.21 62.86 1.09 o 0 6 1 61.97 68.42 1.24 o 1 6 1 0.22 0.12 0.10 o 2 6 1 71.91 75.59 2.13 o 3 6 1 193.13 193.58 3.70 o 4 6 1 26.54 26.88 0.75 o 5 6 1 2.50 1.95 0.35 o -2 7 1 16.21 19.45 0.80 o -1 7 1 94.56 97.35 2.01 o 0 7 1 9.08 9.02 0.38 o 1 7 1 2.63 1.16 0.13 o 2 7 1 5.85 6.66 0.38 o 3 7 1 345.72 349.33 6.54 o 4 7 1 16.16 17.30 0.98 o 5 7 1 14.48 15.96 0.50 o -1 8 1 51.28 58.71 1.95 o 0 8 1 1.24 0.81 0.18 o 1 8 1 191.37 174.77 3.39 o 2 8 1 2.18 2.22 0.25 o 3 8 1 0.06 0.09 0.13 o 4 8 1 22.22 22.98 0.75 o 1 9 1 2.77 2.88 0.35 o 2 9 1 3.22 2.40 0.25 o 3 9 1 1.66 2.13 0.25 o -2 -9 2 9.03 9.70 0.43 o -1 -9 2 0.00 0.09 0.13 o -4 -8 2 13.14 15.01 0.62 o -3 -8 2 0.64 0.62 0.25 o -2 -8 2 3.30 3.46 0.25 o -1 -8 2 5.66 6.21 0.38 o 0 -8 2 11.11 8.51 0.31 o 1 -8 2 3.41 3.81 0.25 o -4 -7 2 3.66 3.55 0.25 o -3 -7 2 1.86 2.12 0.33 o -2 -7 2 131.24 131.03 2.12 o -1 -7 2 264.44 258.00 3.97 o 0 -7 2 43.98 39.98 0.72 o 1 -7 2 8.43 7.86 0.31 o 2 -7 2 0.07 0.35 0.35 o -5 -6 2 2.34 2.30 0.35 o -4 -6 2 17.05 14.81 0.50 o -3 -6 2 0.82 0.44 0.13 o -2 -6 2 27.46 24.87 2.04 o -1 -6 2 11.52 10.18 0.31 o 0 -6 2 6.52 8.16 0.26 o 1 -6 2 42.08 38.43 0.72 o 2 -6 2 44.97 44.52 1.60 o 3 -6 2 0.21 0.35 0.35 o -5 -5 2 34.29 32.99 1.06 o -4 -5 2 0.33 0.35 0.18 o -2 -5 2 106.40 93.56 1.88 o -1 -5 2 143.47 149.88 2.32 o 0 -5 2 12.46 12.90 0.31 o 1 -5 2 6.57 6.16 0.20 o 2 -5 2 46.07 44.42 0.82 o 3 -5 2 30.79 32.45 1.24 o -5 -4 2 13.65 12.77 0.53 o -4 -4 2 15.74 17.20 0.71 o -3 -4 2 143.86 153.78 2.95 o -2 -4 2 14.05 12.19 0.31 o -1 -4 2 69.49 74.38 1.23 o 0 -4 2 33.88 33.36 0.61 o 1 -4 2 87.81 92.28 1.47 o 2 -4 2 9.45 9.64 0.49 o 3 -4 2 9.78 7.98 0.53 o 4 -4 2 3.26 1.77 0.35 o -5 -3 2 347.09 367.04 6.85 o -4 -3 2 1.53 1.24 0.18 o -3 -3 2 408.53 404.42 10.34 o -2 -3 2 5.72 6.46 0.71 o -1 -3 2 7.19 8.43 0.27 o 0 -3 2 468.70 419.78 19.61 o 1 -3 2 32.21 31.12 0.56 o 2 -3 2 2.34 2.68 0.12 o 3 -3 2 72.90 71.34 1.16 o 4 -3 2 47.03 49.49 1.77 o -5 -2 2 1.45 1.77 0.35 o -4 -2 2 375.09 373.60 6.92 o -3 -2 2 179.29 187.71 4.80 o -2 -2 2 2320.67 2540.02 64.53 o -1 -2 2 668.86 693.11 10.53 o 0 -2 2 28.87 24.43 0.41 o 1 -2 2 21.53 13.25 0.30 o 2 -2 2 27.63 28.38 0.63 o 3 -2 2 43.19 43.73 0.88 o 4 -2 2 30.05 28.37 1.06 o 5 -2 2 0.02 -0.27 0.18 o -5 -1 2 4.31 4.61 0.53 o -4 -1 2 1.43 1.78 0.35 o -3 -1 2 70.57 59.66 1.19 o -2 -1 2 548.44 516.18 13.27 o -1 -1 2 78.94 88.18 2.31 o 0 -1 2 5163.16 4928.21 216.10 o 1 -1 2 219.79 209.86 3.85 o 2 -1 2 141.53 136.02 2.09 o 3 -1 2 34.42 30.51 0.54 o 4 -1 2 11.08 13.79 0.33 o 5 -1 2 86.69 80.91 2.48 o -5 0 2 12.72 13.12 0.71 o -4 0 2 58.66 62.80 1.95 o -3 0 2 52.70 50.56 1.60 o -2 0 2 275.30 303.42 5.54 o -1 0 2 959.69 970.08 17.74 o 0 0 2 336.29 363.91 5.51 o 1 0 2 2127.43 2080.19 41.12 o 2 0 2 876.36 863.27 13.74 o 3 0 2 1324.21 1422.09 21.63 o 4 0 2 125.80 129.01 2.04 o 5 0 2 0.07 0.53 0.35 o -5 1 2 0.02 -0.18 0.13 o -4 1 2 16.55 14.01 0.71 o -3 1 2 312.75 320.46 8.55 o -2 1 2 1906.52 2149.83 39.27 o -1 1 2 1500.97 1509.40 39.93 o 0 1 2 1278.44 1257.33 23.36 o 1 1 2 560.23 614.03 9.27 o 2 1 2 830.06 832.01 15.39 o 3 1 2 3.12 4.61 0.35 o 4 1 2 29.08 29.69 0.86 o 5 1 2 19.86 22.34 0.63 o -5 2 2 1.24 0.53 0.35 o -4 2 2 170.86 136.40 2.76 o -3 2 2 154.34 153.82 4.26 o -2 2 2 230.22 224.91 4.45 o -1 2 2 88.83 87.39 1.69 o 0 2 2 550.21 537.31 8.18 o 1 2 2 4872.15 4840.47 91.38 o 2 2 2 51.90 48.73 2.13 o 3 2 2 95.15 96.77 2.66 o 4 2 2 29.45 31.39 1.06 o 5 2 2 6.24 5.67 0.25 o 6 2 2 4.20 4.08 0.53 o -4 3 2 0.32 0.35 0.13 o -3 3 2 23.18 20.00 0.55 o -2 3 2 30.90 29.75 0.57 o -1 3 2 82.67 94.75 1.50 o 0 3 2 12.32 8.64 0.20 o 1 3 2 197.98 198.96 3.71 o 2 3 2 321.94 323.83 5.92 o 3 3 2 698.64 712.03 14.15 o 4 3 2 50.99 50.73 1.42 o 5 3 2 120.66 131.53 3.55 o 6 3 2 4.57 4.43 0.53 o -4 4 2 9.53 10.99 0.71 o -3 4 2 85.13 89.52 1.88 o -2 4 2 47.31 41.11 1.33 o -1 4 2 0.14 0.25 0.19 o 0 4 2 18.31 18.92 0.72 o 1 4 2 502.74 524.76 9.67 o 2 4 2 74.46 71.53 1.95 o 3 4 2 5.16 4.88 0.25 o 4 4 2 64.64 66.01 1.38 o 5 4 2 1.41 1.77 0.35 o 6 4 2 184.48 192.66 5.15 o -3 5 2 19.54 20.42 0.71 o -2 5 2 22.25 18.69 0.55 o -1 5 2 0.43 0.56 0.18 o 0 5 2 110.00 125.47 1.98 o 1 5 2 17.66 16.60 0.43 o 2 5 2 10.31 11.43 0.26 o 3 5 2 0.75 0.53 0.13 o 4 5 2 114.74 117.97 2.32 o 5 5 2 2.09 1.60 0.35 o -3 6 2 73.80 89.59 2.84 o -2 6 2 62.73 66.38 1.44 o -1 6 2 134.41 133.90 2.12 o 0 6 2 6.52 6.04 0.20 o 1 6 2 29.18 29.92 0.98 o 3 6 2 38.34 41.07 1.00 o 4 6 2 0.41 0.56 0.18 o 5 6 2 0.02 -0.09 0.13 o -2 7 2 0.00 0.00 0.13 o -1 7 2 28.51 30.24 0.75 o 0 7 2 43.52 45.91 0.85 o 1 7 2 1.23 1.39 0.16 o 2 7 2 1.15 0.71 0.13 o 3 7 2 11.96 11.82 0.43 o 4 7 2 0.01 0.00 0.13 o 5 7 2 10.03 10.02 0.43 o -1 8 2 0.02 0.00 0.35 o 0 8 2 8.13 8.61 0.38 o 1 8 2 38.52 36.09 0.88 o 2 8 2 98.19 93.09 1.94 o 3 8 2 63.92 63.86 1.38 o 4 8 2 2.24 2.72 0.62 o 1 9 2 4.81 3.58 0.35 o 2 9 2 8.08 9.93 0.38 o 3 9 2 3.85 3.27 0.35 o -2 -9 3 4.21 3.97 0.35 o -1 -9 3 0.07 -0.19 0.13 o -4 -8 3 6.89 7.74 0.44 o -3 -8 3 189.99 196.47 3.83 o -2 -8 3 2.01 2.40 0.25 o -1 -8 3 11.29 9.53 0.31 o 0 -8 3 0.26 0.24 0.14 o 1 -8 3 4.80 9.13 0.38 o -4 -7 3 24.11 23.75 0.68 o -3 -7 3 169.02 174.50 2.77 o -2 -7 3 9.10 9.63 0.52 o -1 -7 3 0.90 0.69 0.13 o 0 -7 3 323.72 304.69 4.72 o 1 -7 3 7.06 6.01 0.26 o 2 -7 3 21.80 25.36 1.06 o -5 -6 3 13.71 10.46 0.53 o -4 -6 3 76.56 75.05 2.31 o -3 -6 3 79.50 83.67 1.76 o -2 -6 3 735.28 736.26 11.11 o -1 -6 3 6.72 6.23 0.25 o 0 -6 3 4.38 6.05 0.26 o 1 -6 3 7.36 6.07 0.23 o 2 -6 3 90.41 87.81 1.82 o 3 -6 3 16.86 17.02 0.89 o -5 -5 3 0.19 0.18 0.18 o -4 -5 3 0.22 0.71 0.18 o -3 -5 3 36.03 37.78 1.24 o -2 -5 3 188.76 186.04 2.91 o -1 -5 3 85.09 92.59 1.50 o 0 -5 3 3.68 1.61 0.10 o 1 -5 3 55.24 61.10 1.02 o 2 -5 3 105.27 105.96 2.07 o 3 -5 3 18.22 18.44 0.89 o -5 -4 3 0.08 -0.27 0.18 o -4 -4 3 80.37 76.48 2.13 o -3 -4 3 19.77 20.75 0.71 o -2 -4 3 5.75 9.71 0.22 o -1 -4 3 936.96 936.30 38.18 o 0 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