#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2214798.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_2214798_Fobs loop_ _publ_author_name 'Lalancette, Roger A.' 'Malak, Muhammad H.' 'Thompson, Hugh W.' _publ_section_title ; 4-Acetylbenzoic acid: hydrogen bonding and packing in a simple aromatic \e-keto acid ; _journal_coeditor_code LH2466 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3640 _journal_volume 63 _journal_year 2007 _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 95.478 _cell_angle_gamma 90.000 _cell_length_a 5.3887 _cell_length_b 4.9490 _cell_length_c 28.1011 _exptl_crystal_F_000 344.00 _reflns_d_resolution_high 0.8316 _[local]_cod_data_source_file lh2466Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 100206A in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 135.84 _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 0 521.68 467.50 9.24 o 3 0 0 60.21 117.46 6.24 o 5 0 0 89.42 77.66 15.83 o 6 0 0 153.87 176.73 11.14 o 1 1 0 18.24 24.21 0.86 o 2 1 0 793.29 869.75 12.86 o 3 1 0 1920.34 2121.07 34.87 o 4 1 0 27.12 20.59 5.11 o 5 1 0 7.52 3.86 4.21 o 6 1 0 156.77 160.66 9.58 o 0 2 0 2495.29 2319.21 26.73 o 1 2 0 18.82 16.56 1.02 o 2 2 0 5.72 5.43 1.29 o 3 2 0 109.09 114.45 4.10 o 4 2 0 38.02 33.96 2.96 o 1 3 0 199.60 186.84 7.08 o 2 3 0 280.83 270.71 6.24 o 3 3 0 163.06 163.74 4.64 o 4 3 0 40.00 39.47 4.49 o 1 4 0 386.56 370.57 9.99 o 2 4 0 5.67 7.62 1.02 o 3 4 0 94.34 89.70 2.59 o 4 4 0 15.38 15.21 1.27 o 2 5 0 1.37 0.79 1.02 o 3 5 0 18.96 20.19 1.61 o -6 1 1 75.97 77.49 10.00 o -5 1 1 10.43 6.70 3.66 o -4 1 1 16.31 6.83 3.05 o -3 1 1 154.96 159.71 5.71 o -2 1 1 516.47 582.03 7.17 o -1 1 1 105.93 113.29 2.00 o 0 1 1 0.03 0.17 0.30 o 1 1 1 1111.22 1111.22 13.63 o 2 1 1 182.64 214.96 7.62 o 3 1 1 55.98 81.21 4.06 o 4 1 1 2.03 -0.26 2.25 o 5 1 1 92.04 82.69 5.36 o 6 1 1 37.65 39.94 5.13 o -6 2 1 278.39 311.66 7.88 o -5 2 1 205.43 202.97 7.04 o -4 2 1 31.32 25.79 1.99 o -3 2 1 108.28 122.36 4.17 o -2 2 1 398.16 413.06 7.56 o -1 2 1 169.52 173.65 3.00 o 0 2 1 792.93 746.27 8.15 o 1 2 1 75.63 73.29 2.00 o 2 2 1 197.32 196.23 4.66 o 3 2 1 53.79 49.61 2.90 o 4 2 1 81.93 72.77 4.14 o 5 2 1 65.61 74.71 10.85 o -5 3 1 45.83 45.42 9.92 o -4 3 1 11.10 12.95 1.46 o -3 3 1 364.89 362.80 6.91 o -2 3 1 17.28 18.92 2.65 o -1 3 1 182.90 201.45 6.12 o 0 3 1 622.56 643.91 10.64 o 1 3 1 3.19 3.40 1.44 o 2 3 1 0.90 -0.22 1.11 o 4 3 1 28.88 27.91 4.19 o -4 4 1 9.82 11.37 1.17 o -3 4 1 59.24 53.98 3.50 o -2 4 1 11.83 13.17 1.30 o -1 4 1 0.12 0.71 1.39 o 1 4 1 19.32 18.49 2.92 o 2 4 1 105.81 110.76 2.94 o 3 4 1 156.85 144.83 3.25 o 4 4 1 1.51 0.91 1.88 o -3 5 1 82.95 92.39 4.16 o -2 5 1 14.98 18.51 1.87 o -1 5 1 307.68 332.36 10.13 o 2 5 1 33.98 33.41 2.20 o 3 5 1 54.58 58.22 2.62 o -6 0 2 47.93 74.61 9.38 o -5 0 2 13.47 5.68 9.05 o -3 0 2 275.90 351.60 20.86 o -1 0 2 12776.54 12113.69 205.90 o 0 0 2 804.81 752.91 14.46 o 1 0 2 190.44 177.39 4.25 o 2 0 2 0.20 -0.27 0.89 o 3 0 2 950.91 1191.77 39.29 o 5 0 2 96.78 86.37 14.26 o 6 0 2 3.13 4.95 3.34 o -6 1 2 30.37 49.56 11.76 o -5 1 2 0.05 -1.00 2.65 o -4 1 2 8.44 4.49 2.67 o -3 1 2 111.89 131.88 5.13 o -2 1 2 123.80 149.90 2.87 o -1 1 2 1.63 6.06 0.76 o 0 1 2 8.79 8.49 0.49 o 1 1 2 173.86 193.62 3.12 o 2 1 2 4.89 4.45 1.22 o 3 1 2 106.37 112.08 4.79 o 5 1 2 118.49 105.17 15.95 o 6 1 2 7.43 6.45 1.87 o -6 2 2 6.41 1.74 3.10 o -4 2 2 88.85 70.35 2.75 o -3 2 2 13.50 7.33 1.40 o -2 2 2 4.19 11.68 1.54 o -1 2 2 43.31 34.80 1.61 o 0 2 2 68.14 68.62 1.60 o 1 2 2 161.39 176.49 3.79 o 2 2 2 403.10 410.29 7.60 o 3 2 2 12.69 13.14 2.05 o 4 2 2 35.33 32.79 3.10 o 5 2 2 33.68 38.89 5.99 o -4 3 2 152.40 150.96 2.97 o -3 3 2 16.02 19.18 3.78 o -2 3 2 31.15 33.75 2.05 o -1 3 2 1207.65 1223.10 21.62 o 0 3 2 111.35 110.68 3.53 o 1 3 2 223.85 224.25 8.11 o 2 3 2 25.31 25.11 3.34 o 3 3 2 303.66 309.10 5.90 o 4 3 2 6.08 5.65 1.52 o 5 3 2 33.65 32.46 3.12 o -4 4 2 112.81 119.01 3.29 o -3 4 2 2.02 1.45 0.80 o -2 4 2 263.69 263.61 5.27 o 1 4 2 30.70 32.99 3.34 o 2 4 2 1663.33 1626.67 16.96 o 3 4 2 41.06 37.81 1.91 o 4 4 2 0.76 -0.29 2.56 o -3 5 2 14.54 18.47 1.48 o -2 5 2 74.96 85.36 3.19 o -1 5 2 917.66 997.44 21.07 o 2 5 2 16.84 17.84 1.86 o 3 5 2 5.77 4.75 0.92 o -6 1 3 3.72 5.09 2.77 o -5 1 3 14.95 0.58 9.51 o -4 1 3 17.70 11.53 8.23 o -3 1 3 256.16 326.03 6.57 o -2 1 3 151.38 153.80 2.93 o -1 1 3 25.91 25.65 1.01 o 0 1 3 589.03 578.37 5.11 o 1 1 3 6342.99 6314.43 51.93 o 2 1 3 1029.54 1226.60 18.09 o 3 1 3 17.17 16.56 2.67 o 4 1 3 17.91 15.32 5.13 o 5 1 3 63.10 38.15 8.71 o 6 1 3 68.73 63.87 6.54 o -6 2 3 93.90 97.44 5.33 o -5 2 3 27.95 26.51 4.26 o -4 2 3 56.65 46.08 2.35 o -3 2 3 201.26 210.03 5.51 o -2 2 3 758.92 845.13 10.61 o -1 2 3 404.80 378.17 6.09 o 0 2 3 9.82 10.19 1.01 o 1 2 3 160.97 179.49 3.88 o 2 2 3 276.28 280.18 5.91 o 3 2 3 20.66 25.45 2.38 o 4 2 3 115.20 112.39 3.92 o -4 3 3 117.65 112.86 2.59 o -3 3 3 80.88 76.12 2.92 o -2 3 3 92.63 90.72 3.29 o -1 3 3 32.09 33.19 2.65 o 0 3 3 430.12 434.49 8.23 o 1 3 3 360.25 379.10 7.97 o 2 3 3 1.46 1.18 1.07 o 3 3 3 33.39 30.95 2.01 o 4 3 3 27.67 31.22 8.25 o 5 3 3 80.28 79.53 7.02 o -4 4 3 0.09 0.08 0.64 o -3 4 3 18.08 17.86 1.42 o -2 4 3 78.38 76.59 2.72 o 1 4 3 6.22 5.91 1.84 o 2 4 3 324.60 318.46 5.30 o 3 4 3 26.50 22.53 1.83 o 4 4 3 223.46 223.89 7.16 o -3 5 3 32.58 34.32 2.05 o -2 5 3 150.19 154.90 4.21 o -1 5 3 51.17 50.49 4.11 o 1 5 3 32.50 34.17 2.98 o 2 5 3 30.93 29.51 2.10 o 3 5 3 21.24 18.16 2.01 o -6 0 4 0.18 1.11 4.76 o -5 0 4 21.07 17.60 3.04 o -4 0 4 97.64 104.95 6.70 o -3 0 4 146.75 145.82 6.35 o -2 0 4 5065.89 5543.66 168.12 o -1 0 4 260.90 286.70 6.66 o 0 0 4 866.51 799.79 14.84 o 1 0 4 290.40 222.23 14.43 o 2 0 4 398.61 421.72 6.85 o 3 0 4 1158.83 1307.38 43.08 o 4 0 4 508.06 581.86 25.50 o 5 0 4 11.51 6.75 5.82 o 6 0 4 71.56 88.19 7.27 o -6 1 4 7.76 10.17 2.28 o -5 1 4 1146.19 884.05 72.36 o -4 1 4 27.07 13.98 6.02 o -3 1 4 122.56 155.77 4.34 o -2 1 4 114.37 112.75 2.46 o -1 1 4 279.60 228.71 3.17 o 0 1 4 31.92 28.70 0.69 o 1 1 4 18453.40 18004.85 168.60 o 3 1 4 142.65 153.76 5.84 o 4 1 4 26.92 6.97 9.88 o 5 1 4 159.57 160.86 9.25 o 6 1 4 9.20 9.71 2.74 o -6 2 4 80.35 99.11 6.01 o -5 2 4 215.35 193.14 8.34 o -4 2 4 43.14 40.98 2.49 o -3 2 4 62.09 65.36 3.06 o -2 2 4 1672.51 1813.60 20.22 o -1 2 4 681.93 691.93 9.71 o 0 2 4 1080.18 1131.61 16.43 o 1 2 4 200.89 224.63 4.47 o 2 2 4 186.37 214.24 5.04 o 3 2 4 227.84 235.26 6.28 o 4 2 4 132.45 127.10 4.03 o 5 2 4 12.30 36.88 11.01 o -4 3 4 4.72 7.61 2.41 o -2 3 4 133.11 134.05 4.08 o -1 3 4 13.29 10.55 1.68 o 0 3 4 60.54 74.44 3.01 o 1 3 4 277.00 280.71 6.67 o 2 3 4 268.84 265.74 6.29 o 3 3 4 15.90 15.21 1.30 o 4 3 4 67.43 59.72 5.93 o 5 3 4 5.56 7.02 1.03 o -4 4 4 0.39 0.66 0.63 o -3 4 4 16.53 14.87 1.36 o -2 4 4 1.17 1.54 0.83 o 1 4 4 771.62 741.72 15.90 o 2 4 4 240.91 243.51 4.52 o 3 4 4 26.67 23.19 1.50 o 4 4 4 18.49 16.83 3.59 o -3 5 4 0.14 0.58 1.19 o -2 5 4 154.59 172.68 6.72 o -1 5 4 10.34 9.82 2.32 o 1 5 4 0.00 0.82 1.33 o 2 5 4 81.41 83.79 2.98 o 3 5 4 6.15 4.99 4.99 o -6 1 5 106.36 123.17 10.17 o -5 1 5 356.90 289.61 24.29 o -4 1 5 63.35 34.03 7.96 o -3 1 5 45.77 47.60 2.48 o -2 1 5 27.35 31.11 1.37 o -1 1 5 259.60 249.47 3.38 o 0 1 5 2672.77 2557.75 23.27 o 1 1 5 2075.97 2093.68 29.37 o 2 1 5 1.15 0.83 0.96 o 3 1 5 289.28 320.44 8.84 o 4 1 5 3.70 -1.46 2.20 o 5 1 5 3.62 3.74 3.40 o 6 1 5 5.34 4.29 1.77 o -6 2 5 10.52 7.83 7.16 o -5 2 5 161.46 149.24 7.26 o -4 2 5 28.81 28.19 3.66 o -3 2 5 1.24 0.39 0.88 o -2 2 5 198.37 210.60 4.05 o -1 2 5 50.16 65.74 2.28 o 0 2 5 1011.70 1064.27 15.75 o 1 2 5 65.31 71.00 2.37 o 2 2 5 163.45 179.31 4.56 o 3 2 5 19.15 16.35 2.13 o 4 2 5 70.36 67.32 3.33 o 5 2 5 1.68 22.39 40.76 o -5 3 5 27.62 30.93 3.06 o -4 3 5 168.50 156.43 3.35 o -3 3 5 22.50 28.41 4.86 o -2 3 5 88.84 95.74 3.42 o -1 3 5 409.63 405.83 9.51 o 0 3 5 1.20 0.92 1.12 o 1 3 5 25.94 25.06 2.09 o 2 3 5 69.51 70.28 4.58 o 3 3 5 302.44 297.89 4.65 o 4 3 5 32.78 31.17 2.48 o 5 3 5 5.71 6.09 0.85 o -4 4 5 5.65 4.79 1.81 o -3 4 5 26.60 24.41 2.09 o -2 4 5 98.98 98.16 3.08 o 0 4 5 8.15 8.69 1.92 o 1 4 5 0.95 0.44 1.42 o 2 4 5 33.27 32.23 1.82 o 3 4 5 53.65 53.10 2.37 o 4 4 5 3.00 4.94 1.87 o -3 5 5 11.91 13.82 2.15 o -2 5 5 91.07 90.07 4.84 o -1 5 5 77.94 85.55 5.00 o 1 5 5 1.62 2.54 1.41 o 2 5 5 42.24 39.86 2.11 o 3 5 5 6.80 4.98 1.22 o -6 0 6 15.40 15.33 3.35 o -5 0 6 0.21 0.07 1.54 o -3 0 6 248.15 285.31 9.49 o -2 0 6 2.98 4.03 1.44 o -1 0 6 65.88 84.08 3.29 o 0 0 6 212.89 231.74 3.62 o 1 0 6 189.01 188.51 4.04 o 2 0 6 25.06 53.40 4.20 o 3 0 6 859.29 964.95 34.34 o 4 0 6 33.40 27.64 6.24 o 6 0 6 344.59 385.46 14.77 o -6 1 6 352.44 361.06 9.76 o -5 1 6 8.41 6.09 4.19 o -4 1 6 2.37 0.87 2.32 o -3 1 6 2.89 1.92 0.96 o -2 1 6 12.85 10.94 1.29 o -1 1 6 90.29 74.10 1.54 o 0 1 6 10572.35 10083.74 112.12 o 1 1 6 433.77 420.38 7.07 o 2 1 6 32.31 38.89 2.66 o 3 1 6 196.50 282.58 11.94 o 4 1 6 277.15 272.87 8.93 o 5 1 6 47.84 61.54 7.90 o 6 1 6 28.79 25.96 3.36 o -6 2 6 20.42 18.84 4.87 o -5 2 6 95.89 99.72 8.83 o -4 2 6 28.71 30.31 2.74 o -3 2 6 580.43 600.53 10.95 o -2 2 6 105.23 109.62 2.83 o -1 2 6 380.14 409.27 6.68 o 0 2 6 1671.42 1749.91 29.84 o 1 2 6 74.75 91.53 2.75 o 2 2 6 289.02 288.67 6.20 o 3 2 6 9.40 16.19 4.36 o 4 2 6 76.32 83.20 3.60 o 5 2 6 3.01 3.05 1.94 o -4 3 6 1.55 0.86 4.22 o -3 3 6 237.76 211.66 4.87 o -2 3 6 78.32 79.04 3.16 o -1 3 6 0.16 -0.90 0.90 o 0 3 6 0.27 5.85 1.71 o 1 3 6 37.73 38.40 2.47 o 2 3 6 46.49 45.30 2.56 o 3 3 6 934.94 886.62 9.38 o 4 3 6 14.50 13.41 1.83 o 5 3 6 5.25 4.83 0.77 o -4 4 6 3.19 2.55 1.29 o -3 4 6 8.91 7.20 2.17 o -2 4 6 103.42 103.10 2.71 o -1 4 6 28.62 28.26 3.34 o 0 4 6 144.07 142.98 5.77 o 1 4 6 28.43 26.47 3.18 o 3 4 6 22.88 21.29 1.70 o 4 4 6 4.41 2.38 3.95 o -2 5 6 0.77 0.51 1.57 o -1 5 6 25.52 31.00 3.41 o 1 5 6 26.20 23.15 2.81 o 2 5 6 51.63 55.24 3.29 o 3 5 6 61.81 67.71 3.18 o -6 1 7 148.23 163.55 6.30 o -5 1 7 43.36 35.18 2.76 o -4 1 7 3.94 1.80 1.24 o -3 1 7 23.11 28.13 2.05 o -2 1 7 683.59 711.67 12.09 o -1 1 7 398.92 407.28 6.19 o 0 1 7 46.93 53.06 1.56 o 1 1 7 201.13 219.77 3.36 o 4 1 7 68.98 63.04 6.93 o 5 1 7 1.88 1.62 2.79 o 6 1 7 1.18 0.49 1.17 o -6 2 7 5.23 2.92 1.37 o -4 2 7 200.74 181.99 3.56 o -3 2 7 340.22 360.33 6.54 o -2 2 7 189.07 237.04 4.48 o -1 2 7 14.65 14.55 1.32 o 0 2 7 935.54 893.77 17.29 o 1 2 7 1055.39 1094.39 14.30 o 2 2 7 1303.99 1385.11 19.99 o 3 2 7 15.19 15.33 5.08 o 4 2 7 146.96 164.47 4.90 o 5 2 7 12.40 12.95 1.92 o -5 3 7 26.08 20.84 2.52 o -4 3 7 55.55 48.81 2.13 o -3 3 7 0.46 0.96 1.42 o -2 3 7 8.05 5.90 1.62 o -1 3 7 781.49 788.04 15.11 o 0 3 7 62.92 53.96 3.16 o 1 3 7 5.86 7.49 1.11 o 2 3 7 161.33 152.03 5.91 o 3 3 7 1001.14 948.84 9.83 o 4 3 7 2.60 2.02 2.38 o 5 3 7 29.16 32.64 1.48 o -4 4 7 2.25 3.82 2.01 o -3 4 7 15.11 13.06 2.44 o -1 4 7 7.05 4.18 1.72 o 0 4 7 56.38 61.98 4.02 o 1 4 7 7.47 8.93 2.06 o 2 4 7 81.92 79.29 2.80 o 3 4 7 17.81 17.05 4.03 o 4 4 7 31.14 25.85 4.20 o -3 5 7 194.75 212.09 6.48 o -2 5 7 54.29 56.66 3.91 o -1 5 7 16.76 18.71 2.85 o 1 5 7 76.26 78.61 4.25 o 2 5 7 26.40 29.67 2.56 o 3 5 7 4.17 3.76 1.08 o -6 0 8 25.16 26.25 2.81 o -5 0 8 35.36 24.08 3.74 o -3 0 8 49.75 52.72 4.13 o -2 0 8 229.56 256.34 7.83 o -1 0 8 121.63 124.58 4.29 o 0 0 8 821.56 750.11 8.29 o 1 0 8 776.16 783.85 21.75 o 2 0 8 594.74 617.56 22.75 o 3 0 8 10.04 6.63 3.21 o 4 0 8 288.66 317.02 18.47 o 6 0 8 84.26 94.73 6.15 o -6 1 8 42.22 47.79 3.56 o -5 1 8 84.90 71.91 5.31 o -4 1 8 11.43 7.55 1.62 o -3 1 8 18.54 14.31 1.63 o -2 1 8 135.96 156.04 3.82 o -1 1 8 1781.11 1971.56 23.47 o 0 1 8 225.07 194.28 6.44 o 1 1 8 392.32 416.56 5.35 o 2 1 8 124.08 139.77 5.46 o 3 1 8 65.79 120.23 7.05 o 4 1 8 413.64 418.24 11.41 o 5 1 8 6.63 4.97 2.88 o -6 2 8 9.53 8.98 1.92 o -4 2 8 70.29 61.80 2.41 o -3 2 8 121.92 120.48 3.57 o -2 2 8 4.20 8.06 1.05 o -1 2 8 117.66 111.21 4.18 o 0 2 8 107.96 94.10 3.25 o 1 2 8 131.09 148.50 3.34 o 2 2 8 2521.73 2555.97 60.62 o 3 2 8 418.23 433.15 21.63 o 4 2 8 0.93 1.00 1.08 o 5 2 8 5.06 4.25 1.19 o -5 3 8 4.23 7.98 5.40 o -4 3 8 253.84 237.42 4.09 o -3 3 8 0.37 -0.22 0.98 o -2 3 8 3.93 3.56 0.95 o -1 3 8 377.32 360.81 13.46 o 0 3 8 28.53 27.18 5.16 o 1 3 8 113.83 119.86 3.43 o 2 3 8 506.65 492.77 9.31 o 3 3 8 0.04 0.22 0.69 o 4 3 8 40.58 36.95 2.27 o 5 3 8 2.32 1.99 0.87 o -4 4 8 3.20 3.21 2.17 o -3 4 8 123.28 118.96 2.91 o -2 4 8 30.28 30.42 1.66 o -1 4 8 151.62 153.40 5.42 o 0 4 8 85.48 82.75 3.40 o 1 4 8 0.72 0.65 0.97 o 2 4 8 69.34 73.31 2.73 o 3 4 8 16.15 17.37 4.54 o 4 4 8 4.75 3.81 1.53 o -3 5 8 38.59 41.39 2.90 o -2 5 8 2.73 3.51 1.61 o -1 5 8 7.30 8.18 2.08 o 0 5 8 0.34 0.55 1.48 o 1 5 8 0.08 2.74 1.35 o 2 5 8 147.24 156.14 5.40 o -6 1 9 38.58 47.94 5.91 o -5 1 9 19.67 14.41 2.80 o -4 1 9 0.17 -0.55 2.54 o -3 1 9 303.91 350.27 7.22 o -2 1 9 75.67 67.63 2.52 o -1 1 9 3.13 0.55 0.60 o 0 1 9 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