#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/65/2226577.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_2226577_Fobs loop_ _publ_author_name 'Fixler, David E.' 'Newman, Jacob M.' 'Lalancette, Roger A.' 'Thompson, Hugh W.' _publ_section_title ; 3-Acetylbenzoic acid ; _journal_coeditor_code LH5054 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1595 _journal_volume 66 _journal_year 2010 _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 98.508 _cell_angle_gamma 90.000 _cell_length_a 3.8202 _cell_length_b 15.6478 _cell_length_c 12.9282 _exptl_crystal_F_000 344.00 _reflns_d_resolution_high 0.8154 _[local]_cod_data_source_file lh5054Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TWIN in P2(1) P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 117.28 _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 3 0 -4 4.35 3.97 0.43 o 1 0 -2 5.50 8.40 0.53 o -1 0 0 56.86 56.02 1.10 o 1 0 0 243.01 216.10 2.89 o 2 0 0 643.50 667.25 11.72 o 3 0 0 10.75 10.99 0.61 o 4 0 0 137.83 128.44 2.56 o 1 1 0 3001.55 2999.97 29.84 o 2 1 0 94.15 102.50 1.63 o 3 1 0 217.89 211.32 2.61 o 4 1 0 28.24 26.98 0.77 o 0 2 0 452.24 425.77 5.06 o 1 2 0 3667.59 3877.40 89.73 o 2 2 0 115.88 117.74 2.51 o 3 2 0 47.87 46.34 0.83 o 4 2 0 40.77 41.49 0.78 o 1 3 0 1524.12 1516.49 17.80 o 2 3 0 412.58 430.36 4.63 o 3 3 0 137.55 138.45 1.61 o 4 3 0 17.07 16.69 0.48 o 0 4 0 212.17 222.51 3.31 o 1 4 0 13.26 13.19 0.31 o 2 4 0 1144.58 1111.70 12.36 o 3 4 0 54.89 47.60 1.55 o 4 4 0 41.36 42.31 0.79 o 1 5 0 7.10 4.72 0.23 o 2 5 0 55.14 61.40 0.94 o 3 5 0 123.10 112.82 3.53 o 4 5 0 60.46 60.95 0.96 o 0 6 0 38.39 40.73 0.79 o 1 6 0 25.46 26.58 0.71 o 2 6 0 115.18 118.56 1.69 o 3 6 0 148.86 138.74 7.53 o 4 6 0 87.37 79.09 1.39 o 1 7 0 11.67 10.94 0.36 o 2 7 0 312.22 314.44 3.71 o 3 7 0 34.03 36.36 0.96 o 0 8 0 116.40 100.10 1.65 o 1 8 0 12.85 14.02 0.43 o 2 8 0 83.63 75.12 1.01 o 3 8 0 35.87 33.66 1.15 o 4 8 0 60.14 49.50 1.32 o 1 9 0 1151.88 1165.79 16.25 o 2 9 0 44.58 41.54 0.90 o 3 9 0 95.49 80.91 3.95 o 4 9 0 46.70 50.41 1.58 o 0 10 0 56.25 49.35 1.21 o 1 10 0 65.29 63.76 0.97 o 2 10 0 118.96 103.03 1.68 o 3 10 0 8.72 7.53 0.56 o 1 11 0 844.82 829.42 8.51 o 2 11 0 65.48 58.60 1.46 o 3 11 0 6.43 5.47 0.34 o 0 12 0 90.63 93.20 1.79 o 1 12 0 210.06 177.48 2.87 o 2 12 0 5.99 5.42 0.39 o 3 12 0 117.80 115.84 1.85 o 1 13 0 865.67 894.25 12.07 o 2 13 0 152.16 153.66 2.47 o 3 13 0 18.72 17.59 0.46 o 0 14 0 2584.82 2641.64 40.49 o 1 14 0 25.03 29.19 1.17 o 2 14 0 3.56 4.24 0.41 o 3 14 0 12.12 16.39 0.73 o 1 15 0 1.83 2.74 0.73 o 2 15 0 0.42 0.25 0.25 o 0 16 0 29.15 31.20 1.09 o 1 16 0 156.41 160.67 2.61 o 2 16 0 13.55 11.00 0.73 o 1 17 0 23.88 23.67 0.71 o 2 17 0 45.38 54.29 1.70 o 0 18 0 83.95 89.00 2.43 o -4 1 1 2.20 1.82 0.22 o -3 1 1 48.45 50.16 0.89 o -2 1 1 66.68 61.55 0.83 o -1 1 1 1520.54 1520.51 14.28 o 0 1 1 146.43 140.09 1.39 o 1 1 1 3275.23 3266.04 30.71 o 2 1 1 40.44 40.28 0.75 o 3 1 1 167.59 161.80 1.84 o 4 1 1 0.30 0.62 0.23 o -4 2 1 0.32 0.53 0.19 o -3 2 1 459.35 453.13 5.50 o -2 2 1 90.36 87.28 1.10 o -1 2 1 13755.76 13472.96 137.17 o 0 2 1 13.61 14.68 0.21 o 1 2 1 1074.51 1089.00 11.75 o 2 2 1 38.29 33.02 0.64 o 3 2 1 15.64 13.62 0.41 o 4 2 1 0.59 0.36 0.19 o -4 3 1 5.25 5.37 0.32 o -3 3 1 107.71 106.22 1.37 o -2 3 1 1668.09 1756.32 18.95 o -1 3 1 358.58 383.64 10.62 o 0 3 1 309.48 291.49 2.71 o 1 3 1 516.93 528.69 16.99 o 2 3 1 683.09 703.38 7.22 o 3 3 1 28.78 27.60 0.56 o 4 3 1 4.72 4.46 0.30 o -4 4 1 1.69 1.77 0.22 o -3 4 1 7.30 7.07 0.38 o -2 4 1 0.23 0.89 0.17 o -1 4 1 33.90 31.78 0.42 o 0 4 1 11.22 12.11 0.20 o 1 4 1 862.27 897.53 10.01 o 2 4 1 652.07 652.34 7.94 o 3 4 1 53.62 48.48 1.47 o 4 4 1 0.70 0.25 0.19 o -4 5 1 0.94 0.87 0.20 o -3 5 1 242.43 235.16 2.87 o -2 5 1 162.39 177.50 2.26 o -1 5 1 1.75 1.84 0.12 o 0 5 1 8.35 12.99 0.24 o 1 5 1 286.47 283.17 7.52 o 2 5 1 152.83 161.70 2.19 o 3 5 1 52.86 44.42 2.56 o 4 5 1 5.74 5.38 0.40 o -4 6 1 10.15 10.42 0.46 o -3 6 1 14.18 15.39 0.60 o -2 6 1 2.56 2.71 0.24 o -1 6 1 98.62 95.30 1.42 o 0 6 1 0.86 1.05 0.16 o 1 6 1 1848.66 1929.81 23.02 o 2 6 1 195.61 196.59 2.62 o 3 6 1 110.67 85.67 3.87 o 4 6 1 7.34 7.85 0.40 o -4 7 1 2.60 2.53 0.27 o -3 7 1 41.22 38.63 3.12 o -2 7 1 250.76 228.95 2.91 o -1 7 1 6.25 8.25 0.33 o 0 7 1 1240.17 1306.67 13.27 o 1 7 1 27.27 30.08 0.60 o 2 7 1 148.80 143.38 1.81 o 3 7 1 21.35 17.54 0.56 o 4 7 1 24.21 20.75 0.87 o -4 8 1 9.62 9.23 0.97 o -3 8 1 120.60 124.08 2.13 o -2 8 1 0.08 0.30 0.19 o -1 8 1 18.14 17.80 0.53 o 0 8 1 50.38 54.95 0.77 o 1 8 1 1244.29 1273.65 18.56 o 2 8 1 158.73 147.86 1.78 o 3 8 1 62.29 52.13 2.29 o 4 8 1 16.61 14.51 0.62 o -4 9 1 15.85 13.84 0.73 o -3 9 1 160.05 144.30 5.42 o -2 9 1 380.60 359.77 3.69 o -1 9 1 274.72 271.79 10.19 o 0 9 1 104.21 108.82 1.49 o 1 9 1 35.67 29.45 1.29 o 2 9 1 14.69 14.69 0.53 o 3 9 1 18.34 17.95 0.58 o 4 9 1 0.17 -0.12 0.24 o -3 10 1 47.01 42.10 2.30 o -2 10 1 200.26 194.44 2.76 o -1 10 1 19.62 18.76 0.73 o 0 10 1 0.97 1.71 0.27 o 1 10 1 181.87 179.14 2.01 o 2 10 1 602.27 574.61 7.17 o 3 10 1 19.42 16.86 0.67 o -3 11 1 94.12 95.71 1.66 o -2 11 1 1805.41 1784.69 22.76 o -1 11 1 273.57 240.18 4.08 o 0 11 1 230.32 207.02 2.30 o 1 11 1 34.38 34.52 0.62 o 2 11 1 21.30 23.04 0.69 o 3 11 1 7.55 6.47 0.72 o -3 12 1 126.83 126.84 1.72 o -2 12 1 81.20 86.25 1.63 o -1 12 1 784.58 778.87 10.55 o 0 12 1 72.01 70.19 1.04 o 1 12 1 137.51 130.47 2.10 o 2 12 1 2.04 1.69 0.28 o 3 12 1 2.55 2.93 0.25 o -3 13 1 7.63 7.40 1.00 o -2 13 1 128.68 135.14 2.24 o -1 13 1 474.29 456.05 6.49 o 0 13 1 461.59 447.71 5.33 o 1 13 1 100.70 105.86 1.88 o 2 13 1 95.90 95.68 1.60 o 3 13 1 89.93 98.07 1.35 o -3 14 1 12.16 11.88 0.53 o -2 14 1 18.81 17.61 0.67 o -1 14 1 26.42 30.63 0.87 o 0 14 1 158.58 163.66 2.29 o 1 14 1 62.42 61.75 1.40 o 2 14 1 10.56 9.06 0.52 o 3 14 1 18.37 25.38 0.97 o -2 15 1 0.06 -0.06 0.24 o -1 15 1 6.61 7.85 0.57 o 0 15 1 400.56 423.17 5.52 o 1 15 1 420.14 410.04 6.26 o 2 15 1 12.20 12.68 0.58 o -2 16 1 15.16 15.02 0.75 o -1 16 1 199.50 211.66 3.27 o 0 16 1 66.97 71.76 1.37 o 1 16 1 15.67 14.94 1.05 o 2 16 1 40.80 46.69 0.84 o -2 17 1 35.25 38.50 1.34 o -1 17 1 30.30 33.99 0.84 o 0 17 1 138.63 151.27 2.23 o 1 17 1 73.18 62.30 1.51 o 2 17 1 182.77 194.07 4.99 o -1 18 1 24.16 27.08 1.46 o 0 18 1 6.05 6.52 0.43 o -4 0 2 505.41 506.44 7.96 o -3 0 2 1.97 1.83 0.36 o -3 0 2 8.41 7.86 0.71 o -2 0 2 450.76 491.05 7.02 o -1 0 2 23.51 29.88 0.56 o 0 0 2 103.59 115.50 1.72 o 1 0 2 576.33 531.34 6.57 o 2 0 2 1095.26 1050.31 18.28 o 3 0 2 2.58 2.27 0.32 o 4 0 2 62.39 59.90 3.10 o -4 1 2 135.09 128.18 1.62 o -3 1 2 11.62 11.02 0.43 o -2 1 2 23.77 24.45 0.54 o -1 1 2 3574.58 3570.77 34.72 o 0 1 2 4371.10 4078.09 35.52 o 1 1 2 371.12 374.14 9.26 o 2 1 2 34.89 36.64 0.69 o 3 1 2 64.01 57.18 0.86 o 4 1 2 25.96 22.59 0.77 o -4 2 2 0.12 0.02 0.15 o -3 2 2 118.85 111.89 4.16 o -2 2 2 420.65 464.88 5.21 o -1 2 2 3104.32 3097.56 31.81 o 0 2 2 2185.73 2056.31 19.57 o 1 2 2 596.65 614.51 8.51 o 2 2 2 32.98 38.71 0.78 o 3 2 2 166.41 158.81 2.04 o 4 2 2 14.83 14.95 0.55 o -4 3 2 60.72 62.14 0.97 o -3 3 2 25.39 25.78 0.89 o -2 3 2 613.98 627.70 7.22 o -1 3 2 2208.10 2228.19 24.89 o 0 3 2 1410.24 1286.12 11.79 o 1 3 2 177.71 171.26 2.05 o 2 3 2 337.30 365.90 6.05 o 3 3 2 19.67 17.38 0.77 o 4 3 2 28.85 31.22 0.72 o -4 4 2 0.61 1.05 0.21 o -3 4 2 31.20 31.90 0.61 o -2 4 2 2948.40 2943.67 32.80 o -1 4 2 256.76 273.13 7.03 o 0 4 2 2463.88 2523.79 22.18 o 1 4 2 987.33 1025.04 13.48 o 2 4 2 138.67 141.33 2.93 o 3 4 2 23.86 27.71 0.64 o 4 4 2 45.35 41.81 0.78 o -4 5 2 10.41 9.22 0.38 o -3 5 2 194.24 187.86 2.22 o -2 5 2 30.65 33.26 0.68 o -1 5 2 1065.39 1095.20 11.60 o 0 5 2 271.98 247.89 2.50 o 1 5 2 869.45 945.68 10.92 o 2 5 2 209.60 220.25 2.89 o 3 5 2 228.38 231.10 2.60 o 4 5 2 61.73 62.76 1.13 o 3 0 -6 76.41 62.43 2.19 o 1 0 -4 8.24 7.13 0.42 o -1 0 -2 134.87 137.25 5.71 o -4 6 2 119.94 118.74 1.88 o -3 6 2 10.28 10.99 0.47 o -2 6 2 38.39 35.92 0.87 o -1 6 2 437.26 475.37 8.84 o 0 6 2 3190.29 3442.22 34.57 o 1 6 2 186.00 211.02 2.65 o 2 6 2 217.21 211.70 2.56 o 3 6 2 155.01 144.65 1.93 o 4 6 2 96.80 99.07 1.58 o -4 7 2 12.56 10.71 0.45 o -3 7 2 175.70 189.29 3.28 o -2 7 2 76.34 70.59 3.21 o -1 7 2 58.61 57.33 1.07 o 0 7 2 1385.18 1557.97 15.82 o 1 7 2 452.46 494.50 6.13 o 2 7 2 0.84 1.49 0.19 o 3 7 2 6.39 5.50 0.36 o 4 7 2 137.93 129.19 2.85 o -4 8 2 58.38 59.28 1.32 o -3 8 2 153.89 155.49 2.56 o -2 8 2 49.80 47.89 0.87 o -1 8 2 298.40 303.99 11.87 o 0 8 2 1354.33 1398.26 14.89 o 1 8 2 338.57 347.47 4.46 o 2 8 2 77.94 72.05 0.96 o 3 8 2 117.26 99.37 2.90 o 4 8 2 64.29 62.93 1.82 o -4 9 2 35.54 36.19 1.21 o -3 9 2 501.48 524.14 7.26 o -2 9 2 166.99 160.14 2.04 o -1 9 2 149.16 130.39 2.38 o 0 9 2 62.62 58.88 1.05 o 1 9 2 138.56 122.97 1.85 o 2 9 2 86.59 87.87 1.92 o 3 9 2 48.69 44.44 0.83 o -3 10 2 158.35 167.68 2.86 o -2 10 2 427.07 430.37 6.21 o -1 10 2 63.53 57.06 1.70 o 0 10 2 361.29 344.25 4.76 o 1 10 2 267.02 269.96 3.17 o 2 10 2 72.89 68.74 1.45 o 3 10 2 0.25 0.25 0.19 o -3 11 2 98.24 96.38 1.85 o -2 11 2 266.85 269.80 4.14 o -1 11 2 10.26 9.00 0.35 o 0 11 2 285.70 284.39 3.28 o 1 11 2 55.13 58.82 0.84 o 2 11 2 67.15 67.21 1.27 o 3 11 2 7.48 5.89 0.53 o -3 12 2 60.88 57.30 2.73 o -2 12 2 12.73 13.47 0.65 o -1 12 2 308.04 308.43 4.15 o 0 12 2 84.76 83.93 1.24 o 1 12 2 148.81 141.11 2.14 o 2 12 2 5.67 4.54 0.37 o 3 12 2 43.74 43.38 0.79 o -3 13 2 32.53 34.09 0.76 o -2 13 2 39.11 34.42 2.03 o -1 13 2 27.13 24.73 0.88 o 0 13 2 318.44 318.47 4.28 o 1 13 2 56.57 53.00 1.17 o 2 13 2 4.08 4.81 0.39 o 3 13 2 57.56 66.31 2.21 o -3 14 2 4.04 3.40 0.49 o -2 14 2 1.20 1.58 0.32 o -1 14 2 17.04 15.25 0.79 o 0 14 2 103.00 103.70 1.77 o 1 14 2 79.77 82.02 1.57 o 2 14 2 14.92 14.78 0.80 o 3 14 2 3.28 3.04 0.36 o -2 15 2 0.12 0.04 0.28 o -1 15 2 799.07 855.33 10.50 o 0 15 2 100.33 100.52 1.73 o 1 15 2 129.72 133.12 2.58 o 2 15 2 6.72 7.62 0.39 o -2 16 2 57.48 61.00 1.35 o -1 16 2 64.81 70.02 1.57 o 0 16 2 93.36 97.58 1.66 o 1 16 2 5.70 5.97 1.50 o 2 16 2 62.34 78.60 1.81 o -1 17 2 294.08 312.03 4.46 o 0 17 2 67.15 66.65 1.22 o 1 17 2 6.53 6.88 0.43 o -1 18 2 44.28 54.29 2.19 o 0 18 2 3.37 3.35 0.42 o -4 1 3 1.52 0.94 0.18 o -3 1 3 54.12 51.26 1.57 o -2 1 3 77.37 77.99 0.94 o -1 1 3 1441.97 1452.06 14.18 o 0 1 3 12.10 10.87 0.20 o 1 1 3 88.18 91.51 1.01 o 2 1 3 407.13 394.38 5.30 o 3 1 3 3.17 3.72 0.34 o 4 1 3 0.27 0.70 0.26 o -4 2 3 1.37 1.67 0.20 o -3 2 3 82.16 83.84 1.27 o -2 2 3 56.39 58.31 0.89 o -1 2 3 1549.58 1593.04 15.85 o 0 2 3 14.23 12.81 0.20 o 1 2 3 328.75 332.81 3.82 o 2 2 3 129.38 131.53 3.12 o 3 2 3 8.36 7.45 0.37 o 4 2 3 3.03 2.61 0.30 o -4 3 3 9.31 10.51 0.38 o -3 3 3 32.20 34.08 1.31 o -2 3 3 1159.68 1201.02 13.55 o -1 3 3 180.11 182.33 2.04 o 0 3 3 233.22 235.26 2.25 o 1 3 3 393.34 367.09 4.34 o 2 3 3 445.61 446.10 6.79 o 3 3 3 12.46 10.65 0.39 o 4 3 3 1.83 1.73 0.27 o -4 4 3 1.70 1.56 0.21 o -3 4 3 213.69 208.88 2.26 o -2 4 3 1728.65 1797.08 20.14 o -1 4 3 2279.37 2362.21 24.13 o 0 4 3 22.90 19.48 0.31 o 1 4 3 266.63 272.02 4.51 o 2 4 3 73.26 74.06 4.89 o 3 4 3 6.74 7.98 0.34 o 4 4 3 3.18 2.69 0.35 o -4 5 3 1.79 2.72 0.26 o -3 5 3 435.24 417.77 4.13 o -2 5 3 312.99 308.20 3.75 o -1 5 3 715.92 799.66 7.66 o 0 5 3 1.29 1.05 0.12 o 1 5 3 560.10 585.75 6.86 o 2 5 3 53.46 51.37 0.91 o 3 5 3 175.46 174.08 2.06 o 4 5 3 1.17 0.85 0.61 o -4 6 3 31.67 35.73 0.79 o -3 6 3 572.68 565.67 6.47 o -2 6 3 70.34 67.46 1.19 o -1 6 3 526.86 555.60 6.27 o 0 6 3 288.42 310.50 3.47 o 1 6 3 353.63 338.37 4.11 o 2 6 3 29.89 30.60 0.65 o 3 6 3 75.11 70.97 1.22 o -4 7 3 4.57 11.38 0.97 o -3 7 3 37.95 42.35 1.05 o -2 7 3 183.68 169.16 2.16 o -1 7 3 106.07 118.86 4.32 o 0 7 3 694.03 732.98 7.90 o 1 7 3 59.76 55.91 1.63 o 2 7 3 90.13 96.73 1.22 o 3 7 3 4.45 3.35 0.31 o -4 8 3 41.11 46.46 1.16 o -3 8 3 137.77 157.01 2.58 o -2 8 3 39.06 31.06 1.47 o -1 8 3 499.73 508.68 7.63 o 0 8 3 0.61 1.06 0.16 o 1 8 3 410.61 416.64 5.10 o 2 8 3 39.41 35.35 0.89 o 3 8 3 94.16 92.61 1.36 o -4 9 3 33.12 32.06 1.09 o -3 9 3 406.57 444.64 6.28 o -2 9 3 3.44 2.56 0.36 o -1 9 3 43.93 35.51 1.51 o 0 9 3 10.61 11.88 0.54 o 1 9 3 273.53 298.27 3.30 o 2 9 3 21.50 20.87 0.75 o 3 9 3 73.10 72.00 1.25 o -3 10 3 37.25 38.77 1.03 o -2 10 3 624.41 599.76 8.40 o -1 10 3 264.45 253.05 2.79 o 0 10 3 5.28 7.51 0.32 o 1 10 3 76.82 66.84 1.09 o 2 10 3 20.91 18.88 0.68 o 3 10 3 0.56 0.31 0.18 o -3 11 3 1.77 1.40 0.50 o -2 11 3 38.40 39.19 1.04 o -1 11 3 26.70 27.43 0.57 o 0 11 3 420.92 400.73 3.93 o 1 11 3 16.91 15.97 0.52 o 2 11 3 51.26 46.12 0.89 o 3 11 3 22.20 21.04 0.51 o -3 12 3 28.08 24.99 4.25 o -2 12 3 8.42 8.76 0.57 o -1 12 3 166.70 161.55 2.43 o 0 12 3 17.93 14.67 0.54 o 1 12 3 25.56 23.24 0.62 o 2 12 3 13.01 10.67 0.44 o 3 12 3 41.10 43.93 0.82 o -3 13 3 27.28 28.63 1.14 o -2 13 3 144.53 148.58 2.54 o -1 13 3 138.68 132.58 2.09 o 0 13 3 51.46 51.77 1.10 o 1 13 3 88.48 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