#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:34:53 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181256 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/34/2233454.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_2233454_Fobs loop_ _publ_author_name 'Isloor, Arun M.' 'Garudachari, B.' 'Satyanarayan, M. N.' 'Gerber, Thomas' 'Hosten, Eric' 'Betz, Richard' _publ_section_title ; 2-(4-Fluorophenyl)-2-oxoethyl 2-methoxybenzoate ; _journal_coeditor_code GK2452 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o513 _journal_volume 68 _journal_year 2012 _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 113.404 _cell_angle_gamma 90.000 _cell_length_a 7.9370 _cell_length_b 26.4456 _cell_length_c 7.0635 _exptl_crystal_F_000 600.00 _reflns_d_resolution_high 0.7494 _cod_data_source_file gk2452Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ba494_s in P2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 84.00 _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 0 182.92 170.20 1.97 o 2 0 0 1761.71 1758.98 18.24 o 3 0 0 724.87 730.61 6.72 o 4 0 0 472.87 561.13 1.66 o 5 0 0 731.10 725.09 4.21 o 6 0 0 140.61 134.12 2.35 o 7 0 0 200.80 187.65 3.06 o 8 0 0 0.17 -1.01 1.01 o 9 0 0 0.05 -0.81 1.06 o 2 1 0 1231.92 1168.64 7.29 o 3 1 0 320.02 315.92 0.95 o 4 1 0 33.83 49.98 0.66 o 5 1 0 186.71 188.96 0.98 o 6 1 0 112.50 104.97 1.14 o 7 1 0 17.14 10.01 1.26 o 8 1 0 14.66 10.04 0.95 o 9 1 0 11.60 9.88 1.03 o 1 2 0 835.66 808.79 5.22 o 3 2 0 308.49 334.40 1.24 o 4 2 0 433.68 480.18 1.22 o 5 2 0 254.42 261.38 1.39 o 6 2 0 100.31 106.34 0.92 o 7 2 0 37.73 33.96 1.27 o 8 2 0 1.46 0.79 0.78 o 9 2 0 13.46 13.37 1.10 o 1 3 0 55.94 62.00 0.39 o 3 3 0 1013.24 990.25 4.45 o 4 3 0 467.68 462.25 1.51 o 5 3 0 40.58 39.54 1.04 o 6 3 0 32.28 29.26 0.69 o 7 3 0 214.54 201.54 2.23 o 8 3 0 55.14 54.07 1.47 o 9 3 0 0.69 0.87 0.86 o 0 4 0 42.52 48.93 1.05 o 1 4 0 1062.51 1008.20 10.02 o 2 4 0 5692.04 5707.46 53.57 o 3 4 0 307.28 321.31 1.59 o 4 4 0 1938.81 2076.87 8.28 o 5 4 0 38.13 44.21 0.81 o 6 4 0 1.22 0.66 0.29 o 7 4 0 7.14 8.52 1.49 o 8 4 0 126.55 119.00 1.95 o 9 4 0 0.02 0.08 0.84 o 1 5 0 1038.22 1002.50 8.85 o 2 5 0 6871.40 6778.62 47.12 o 3 5 0 1247.58 1295.88 6.13 o 4 5 0 1207.43 1226.55 4.24 o 5 5 0 181.12 192.27 1.20 o 6 5 0 8.27 8.66 0.38 o 7 5 0 2.96 2.75 1.50 o 8 5 0 0.13 -0.59 0.77 o 9 5 0 25.37 29.24 1.47 o 1 6 0 4162.56 4034.87 57.62 o 2 6 0 6319.39 6375.33 57.98 o 3 6 0 10.97 12.94 0.61 o 4 6 0 135.81 148.81 1.49 o 5 6 0 51.38 55.69 0.53 o 6 6 0 0.46 0.11 0.31 o 7 6 0 65.61 60.28 2.31 o 8 6 0 1.29 1.13 0.78 o 9 6 0 8.74 9.33 1.39 o 1 7 0 1122.42 1113.80 7.74 o 2 7 0 451.46 422.55 2.93 o 3 7 0 188.82 210.24 1.31 o 4 7 0 4144.29 4297.24 17.27 o 5 7 0 106.70 106.07 0.85 o 6 7 0 58.51 67.53 1.00 o 7 7 0 37.12 34.00 1.63 o 8 7 0 44.82 39.08 1.37 o 9 7 0 70.94 64.55 2.00 o 0 8 0 2025.97 2009.95 29.05 o 1 8 0 226.30 215.99 1.42 o 2 8 0 0.17 4.72 2.01 o 3 8 0 54.49 59.71 0.78 o 4 8 0 1400.24 1489.74 5.73 o 5 8 0 272.76 300.57 1.82 o 6 8 0 9.56 8.43 0.60 o 7 8 0 3.77 5.12 0.81 o 8 8 0 22.34 21.40 1.20 o 9 8 0 0.37 -0.38 0.92 o 1 9 0 828.03 810.31 6.89 o 2 9 0 68.33 62.34 0.47 o 3 9 0 10.49 10.20 0.42 o 4 9 0 235.71 221.73 2.24 o 5 9 0 34.69 35.60 0.71 o 6 9 0 362.13 361.79 5.08 o 7 9 0 211.85 210.35 2.37 o 8 9 0 0.26 1.28 0.82 o 9 9 0 0.16 -0.33 0.88 o 0 10 0 775.01 766.47 9.84 o 1 10 0 202.66 185.13 0.76 o 2 10 0 1378.85 1299.80 6.20 o 3 10 0 233.98 233.78 1.87 o 4 10 0 263.80 273.54 1.90 o 5 10 0 62.19 66.13 1.14 o 6 10 0 650.85 661.61 7.36 o 7 10 0 290.71 285.28 2.73 o 8 10 0 96.14 82.19 1.80 o 9 10 0 0.04 0.30 0.89 o 1 11 0 542.07 554.99 4.85 o 2 11 0 430.84 411.53 2.99 o 3 11 0 74.56 77.89 0.90 o 4 11 0 229.26 231.85 2.26 o 5 11 0 27.94 32.60 0.71 o 6 11 0 484.22 477.46 8.95 o 7 11 0 162.46 152.89 2.18 o 8 11 0 10.46 10.79 1.03 o 9 11 0 0.93 2.47 0.96 o 0 12 0 879.24 799.33 7.31 o 1 12 0 33.20 32.74 0.47 o 2 12 0 7.11 9.57 0.30 o 3 12 0 8.65 11.30 0.43 o 4 12 0 191.46 178.21 1.59 o 5 12 0 258.82 256.66 3.17 o 6 12 0 234.24 232.41 2.30 o 7 12 0 50.28 50.79 1.47 o 8 12 0 76.02 82.56 1.87 o 9 12 0 19.73 26.20 1.48 o 1 13 0 278.15 260.65 2.23 o 2 13 0 29.70 22.66 0.41 o 3 13 0 32.36 30.60 0.50 o 4 13 0 100.86 97.73 0.78 o 5 13 0 2.03 3.95 0.44 o 6 13 0 4.85 5.72 0.69 o 7 13 0 115.24 113.39 1.93 o 8 13 0 123.61 118.65 2.13 o 9 13 0 17.07 19.09 1.35 o 0 14 0 17.48 15.64 1.10 o 1 14 0 37.24 36.80 0.74 o 2 14 0 64.97 57.14 0.44 o 3 14 0 205.19 213.24 1.89 o 4 14 0 5.97 7.38 0.37 o 5 14 0 1.80 3.89 0.74 o 6 14 0 10.38 12.89 1.04 o 7 14 0 18.58 19.54 1.22 o 8 14 0 41.65 39.57 1.55 o 1 15 0 73.15 80.30 0.98 o 2 15 0 0.63 0.58 0.29 o 3 15 0 52.69 51.62 0.61 o 4 15 0 3.26 4.46 0.38 o 5 15 0 666.73 676.65 8.23 o 6 15 0 78.25 81.76 1.62 o 7 15 0 0.79 0.69 0.81 o 8 15 0 15.48 11.95 1.08 o 0 16 0 924.40 899.16 5.00 o 1 16 0 0.66 0.41 0.21 o 2 16 0 3.75 2.07 0.33 o 3 16 0 147.00 150.60 1.19 o 4 16 0 83.67 81.19 0.82 o 5 16 0 361.14 359.99 1.86 o 6 16 0 118.08 117.75 1.94 o 7 16 0 1.09 0.47 0.79 o 8 16 0 21.47 19.40 1.58 o 1 17 0 0.21 0.23 0.27 o 2 17 0 326.01 316.74 2.09 o 3 17 0 56.56 49.25 0.94 o 4 17 0 4.43 4.90 0.50 o 5 17 0 429.12 430.62 4.73 o 6 17 0 27.64 26.81 1.26 o 7 17 0 5.52 4.01 0.90 o 8 17 0 17.12 16.36 1.36 o 0 18 0 57.10 53.36 1.19 o 1 18 0 64.45 71.90 1.98 o 2 18 0 173.33 175.48 1.72 o 3 18 0 100.29 94.36 1.73 o 4 18 0 5.58 6.08 0.45 o 5 18 0 192.28 196.14 4.19 o 6 18 0 0.27 0.16 0.73 o 7 18 0 0.63 0.54 1.06 o 8 18 0 5.48 4.88 1.02 o 1 19 0 638.95 654.64 8.33 o 2 19 0 24.43 23.62 0.63 o 3 19 0 0.04 -0.21 0.41 o 4 19 0 462.02 453.95 2.53 o 5 19 0 205.58 203.51 2.92 o 6 19 0 23.86 23.37 1.31 o 7 19 0 3.15 2.62 0.91 o 8 19 0 0.47 -0.21 0.92 o 0 20 0 473.42 478.33 13.37 o 1 20 0 31.14 41.96 1.64 o 2 20 0 55.33 54.87 0.84 o 3 20 0 27.64 29.93 1.64 o 4 20 0 4.46 4.66 0.65 o 5 20 0 77.88 80.79 1.63 o 6 20 0 1.13 1.05 0.84 o 7 20 0 7.47 6.64 0.95 o 8 20 0 12.38 12.45 1.67 o 1 21 0 163.30 165.34 2.44 o 2 21 0 95.13 86.55 1.97 o 3 21 0 90.71 86.77 1.35 o 4 21 0 14.21 14.87 1.45 o 5 21 0 177.04 183.83 1.93 o 6 21 0 24.31 18.45 1.20 o 7 21 0 6.61 7.08 1.04 o 0 22 0 44.50 51.20 0.85 o 1 22 0 0.04 1.73 0.71 o 2 22 0 218.43 217.20 4.69 o 3 22 0 323.38 308.09 5.65 o 4 22 0 67.64 69.72 1.89 o 5 22 0 10.34 10.81 1.01 o 6 22 0 34.46 36.08 1.43 o 7 22 0 1.66 3.14 0.96 o 1 23 0 168.50 170.37 4.07 o 2 23 0 51.71 52.96 1.15 o 3 23 0 89.92 81.72 1.36 o 4 23 0 3.21 3.83 0.70 o 5 23 0 8.08 8.08 0.97 o 6 23 0 84.95 85.61 1.93 o 7 23 0 7.61 10.78 1.17 o 0 24 0 45.84 44.65 1.57 o 1 24 0 549.63 535.74 11.49 o 2 24 0 23.38 23.41 0.96 o 3 24 0 0.20 -0.40 0.58 o 4 24 0 0.24 -0.37 0.65 o 5 24 0 35.83 33.00 1.49 o 6 24 0 1.69 2.31 1.05 o 7 24 0 1.06 2.63 1.04 o 1 25 0 108.03 115.40 4.01 o 2 25 0 24.58 22.28 1.01 o 3 25 0 53.79 50.34 1.20 o 4 25 0 12.74 10.87 0.84 o 5 25 0 0.52 1.41 0.89 o 6 25 0 16.70 18.87 1.42 o 0 26 0 181.22 182.42 3.38 o 1 26 0 55.30 63.53 2.26 o 2 26 0 81.56 84.09 1.44 o 3 26 0 68.97 69.48 1.36 o 4 26 0 15.27 11.58 0.85 o 5 26 0 101.30 107.76 2.13 o 6 26 0 13.13 12.02 1.17 o 1 27 0 457.47 449.69 6.43 o 2 27 0 63.12 61.80 1.34 o 3 27 0 15.05 15.52 1.00 o 4 27 0 52.77 52.33 1.70 o 5 27 0 58.97 67.73 1.84 o 6 27 0 31.72 37.91 1.76 o 0 28 0 29.01 32.26 2.12 o 1 28 0 159.80 174.15 1.96 o 2 28 0 83.24 78.72 1.61 o 3 28 0 13.15 16.87 1.06 o 4 28 0 8.75 9.03 1.12 o 5 28 0 48.16 51.75 1.83 o 1 29 0 93.61 98.71 3.76 o 2 29 0 6.73 8.77 0.84 o 3 29 0 270.09 273.04 2.82 o 4 29 0 8.35 10.50 1.15 o 5 29 0 17.96 18.11 1.50 o 0 30 0 57.35 58.84 1.69 o 1 30 0 13.41 15.10 1.04 o 2 30 0 23.42 24.72 1.31 o 3 30 0 40.09 40.48 2.12 o 4 30 0 33.47 34.47 1.60 o 5 30 0 4.54 1.82 1.01 o 1 31 0 7.65 8.87 0.88 o 2 31 0 49.33 56.63 1.47 o 3 31 0 126.16 142.20 4.84 o 4 31 0 10.25 11.47 1.24 o 0 32 0 17.15 16.57 1.82 o 1 32 0 0.20 1.20 0.80 o 2 32 0 0.80 3.55 0.86 o 3 32 0 18.62 20.70 1.50 o 4 32 0 1.39 0.97 0.99 o 1 33 0 25.02 30.30 2.12 o 2 33 0 57.92 66.36 2.85 o 3 33 0 107.01 107.42 2.28 o 0 34 0 27.65 32.03 2.25 o 1 34 0 28.34 32.59 1.67 o 2 34 0 0.78 2.70 1.47 o 1 35 0 12.10 13.80 1.36 o -10 1 1 0.47 -0.63 0.93 o -9 1 1 0.02 -0.74 0.74 o -8 1 1 42.19 37.16 1.32 o -7 1 1 258.25 235.35 2.13 o -6 1 1 2.68 0.82 0.33 o -5 1 1 0.15 -0.23 0.23 o -4 1 1 438.73 458.26 3.30 o -3 1 1 189.02 181.17 1.38 o -2 1 1 2325.84 2161.79 18.45 o -1 1 1 0.07 0.27 0.08 o 0 1 1 1270.68 1152.18 9.49 o 2 1 1 377.65 395.80 1.61 o 3 1 1 1.28 3.43 0.36 o 4 1 1 61.48 54.66 2.88 o 5 1 1 135.46 135.69 8.06 o 6 1 1 581.34 562.17 4.23 o 7 1 1 0.91 1.23 0.71 o 8 1 1 109.92 101.79 1.81 o 9 1 1 3.77 4.44 0.92 o -10 2 1 2.12 0.66 0.96 o -9 2 1 0.41 0.10 0.79 o -8 2 1 141.56 127.91 3.08 o -7 2 1 19.83 21.60 0.86 o -6 2 1 71.34 73.82 0.81 o -5 2 1 48.17 55.20 0.56 o -4 2 1 71.04 85.32 0.68 o -3 2 1 183.32 219.22 1.85 o -2 2 1 1916.85 1902.70 16.83 o -1 2 1 3568.92 3318.57 8.88 o 0 2 1 176.48 171.96 1.86 o 1 2 1 929.70 951.45 6.03 o 2 2 1 2810.78 2828.73 11.93 o 3 2 1 41.76 39.69 0.46 o 4 2 1 313.85 307.95 1.99 o 5 2 1 0.83 0.52 0.30 o 6 2 1 32.25 33.18 1.15 o 7 2 1 66.76 62.54 1.42 o 8 2 1 19.49 18.49 1.17 o 9 2 1 0.91 1.28 0.90 o -10 3 1 6.49 9.92 1.11 o -9 3 1 0.20 -0.82 0.82 o -8 3 1 62.49 51.89 1.54 o -7 3 1 446.96 393.42 3.52 o -6 3 1 10.98 16.85 0.48 o -5 3 1 262.42 292.87 1.53 o -4 3 1 2748.88 2905.81 22.59 o -3 3 1 179.79 181.33 1.21 o -2 3 1 7055.46 6766.59 22.86 o -1 3 1 3283.68 3113.24 31.40 o 1 3 1 20.70 14.94 0.57 o 2 3 1 7.02 10.48 0.29 o 3 3 1 290.57 275.49 14.33 o 4 3 1 336.70 377.46 5.79 o 5 3 1 49.60 45.45 3.04 o 6 3 1 23.15 22.27 2.53 o 7 3 1 16.77 17.05 1.06 o 8 3 1 25.97 23.49 1.69 o 9 3 1 11.92 12.44 1.09 o -10 4 1 1.31 2.93 1.47 o -9 4 1 9.09 10.83 1.08 o -8 4 1 79.56 68.67 1.63 o -7 4 1 9.26 8.83 1.01 o -6 4 1 20.29 18.41 0.48 o -5 4 1 289.95 306.73 1.29 o -4 4 1 643.79 685.57 3.70 o -3 4 1 829.31 904.38 7.15 o -2 4 1 1287.66 1221.85 8.12 o -1 4 1 6050.40 5918.38 18.92 o 1 4 1 125.07 124.07 1.05 o 2 4 1 6.81 3.64 0.41 o 3 4 1 1216.55 1292.06 11.96 o 4 4 1 239.23 212.68 0.95 o 5 4 1 63.71 67.21 0.78 o 6 4 1 305.00 294.98 5.77 o 7 4 1 90.48 88.44 1.78 o 8 4 1 28.94 27.29 1.26 o 9 4 1 1.01 1.33 0.91 o -10 5 1 19.75 24.00 1.63 o -9 5 1 1.42 0.02 0.84 o -8 5 1 1.76 0.57 1.24 o -7 5 1 41.75 29.75 0.94 o -6 5 1 6.42 7.83 0.40 o -5 5 1 8.38 5.10 0.29 o -4 5 1 739.76 816.48 4.98 o -3 5 1 236.10 255.86 1.07 o -2 5 1 946.96 947.43 5.06 o -1 5 1 607.93 563.83 4.59 o 0 5 1 430.75 405.72 8.04 o 1 5 1 960.52 929.94 9.96 o 2 5 1 0.10 0.26 0.14 o 3 5 1 39.62 46.16 1.04 o 4 5 1 631.32 625.59 2.53 o 5 5 1 5.80 3.55 0.33 o 6 5 1 65.18 60.33 1.33 o 7 5 1 124.87 120.71 1.84 o 8 5 1 13.75 9.55 1.05 o 9 5 1 35.83 42.04 1.50 o -9 6 1 1.67 1.55 0.89 o -8 6 1 2.17 0.47 0.80 o -7 6 1 3.85 3.56 0.58 o -6 6 1 51.50 57.84 0.74 o -5 6 1 0.46 0.45 0.25 o -4 6 1 1420.69 1499.48 10.63 o -3 6 1 845.31 826.83 3.95 o -2 6 1 1564.01 1593.74 15.70 o -1 6 1 302.56 282.97 2.23 o 1 6 1 0.58 0.13 0.15 o 2 6 1 1887.97 1834.73 20.63 o 3 6 1 116.24 133.52 1.33 o 4 6 1 183.50 216.24 0.99 o 5 6 1 341.85 307.67 18.05 o 6 6 1 4.71 3.45 0.71 o 7 6 1 5.55 6.97 0.82 o 8 6 1 9.50 12.76 1.06 o 9 6 1 3.45 2.79 0.97 o -9 7 1 41.42 39.99 1.53 o -8 7 1 3.21 2.67 0.83 o -7 7 1 43.08 39.41 0.95 o -6 7 1 44.43 47.69 0.62 o -5 7 1 31.55 34.94 0.48 o -4 7 1 1352.41 1470.99 8.27 o -3 7 1 1.89 1.36 0.19 o -2 7 1 2225.24 2269.62 12.95 o -1 7 1 747.96 741.69 5.88 o 1 7 1 217.86 221.66 1.76 o 2 7 1 467.94 503.32 3.34 o 3 7 1 56.70 56.93 0.53 o 4 7 1 962.02 1022.71 7.51 o 5 7 1 1.18 3.55 0.36 o 6 7 1 229.71 229.70 2.19 o 7 7 1 11.43 10.94 0.96 o 8 7 1 0.03 -0.76 0.76 o 9 7 1 0.01 1.52 0.87 o -9 8 1 67.82 73.24 1.93 o -8 8 1 15.14 12.61 1.09 o -7 8 1 0.02 -0.50 0.50 o -6 8 1 0.28 0.67 0.34 o -5 8 1 119.28 120.87 0.68 o -4 8 1 547.41 549.29 1.99 o -3 8 1 722.42 722.80 5.21 o -2 8 1 92.00 95.78 0.48 o -1 8 1 2035.65 2011.34 15.71 o 0 8 1 119.80 142.61 10.84 o 1 8 1 1058.27 1079.41 11.32 o 2 8 1 2250.53 2399.17 20.26 o 3 8 1 417.04 432.30 4.93 o 4 8 1 239.28 260.57 2.30 o 5 8 1 1126.96 1134.99 13.25 o 6 8 1 12.41 16.50 1.00 o 7 8 1 0.01 0.23 0.70 o 8 8 1 0.58 1.26 0.81 o -9 9 1 118.21 124.30 2.28 o -8 9 1 0.81 0.54 0.83 o -7 9 1 79.57 78.22 1.74 o -6 9 1 5.39 4.31 0.51 o -5 9 1 26.76 25.53 0.42 o -4 9 1 1421.54 1438.27 9.61 o -3 9 1 1027.39 1079.36 7.36 o -2 9 1 131.03 118.45 0.71 o -1 9 1 60.96 45.68 0.75 o 1 9 1 1642.41 1711.81 18.10 o 2 9 1 828.67 854.21 9.11 o 3 9 1 679.85 706.29 8.41 o 4 9 1 419.35 393.12 11.99 o 5 9 1 373.40 373.10 2.94 o 6 9 1 5.32 4.22 0.73 o 7 9 1 7.07 6.33 0.84 o 8 9 1 0.05 -0.75 0.76 o -9 10 1 62.05 65.06 1.81 o -8 10 1 6.33 8.68 0.95 o -7 10 1 159.59 157.79 1.80 o -6 10 1 289.75 295.11 3.10 o -5 10 1 345.06 342.84 2.30 o -4 10 1 141.19 143.09 1.32 o -3 10 1 135.73 148.77 1.41 o -2 10 1 19.16 18.46 0.48 o -1 10 1 396.68 370.24 3.54 o 0 10 1 3855.88 3918.42 73.54 o 1 10 1 293.60 314.10 4.49 o 2 10 1 210.57 224.92 2.06 o 3 10 1 9.34 10.90 0.43 o 4 10 1 43.60 41.53 0.86 o 5 10 1 6.48 11.50 1.05 o 6 10 1 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