#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:29:10 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/34/2213471.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_2213471_Fobs loop_ _publ_author_name 'Akhtar, Tashfeen' 'Khawar Rauf, M.' 'Ebihara, Masahiro' 'Hameed, Shahid' _publ_section_title ; 2-(3,4-Dichlorophenoxy)propionic acid ; _journal_coeditor_code LW2005 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2590 _journal_page_last o2592 _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 90.471 _cell_angle_gamma 90.000 _cell_length_a 4.5847 _cell_length_b 6.4121 _cell_length_c 33.2108 _exptl_crystal_F_000 480.00 _reflns_d_resolution_high 0.7705 _cod_data_source_file lw2005Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _khawar12' _shelx_refln_list_code 4 _shelx_f_calc_maximum 95.33 _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 0 131.62 175.80 9.28 o 2 0 0 860.97 841.09 27.45 o 3 0 0 83.24 60.77 5.36 o 4 0 0 324.63 288.74 11.42 o 5 0 0 411.17 329.36 12.30 o 1 1 0 6391.13 6687.20 404.27 o 2 1 0 1486.13 1481.34 29.31 o 3 1 0 2086.25 1965.65 34.55 o 4 1 0 1481.69 1429.86 51.34 o 5 1 0 14.47 15.41 2.69 o 0 2 0 4596.89 5390.61 347.22 o 1 2 0 484.94 473.75 12.26 o 2 2 0 477.86 475.70 12.07 o 3 2 0 201.49 183.28 4.32 o 5 2 0 119.42 94.69 8.45 o 1 3 0 699.02 690.05 19.04 o 2 3 0 206.03 183.66 6.47 o 3 3 0 5.57 39.08 7.85 o 5 3 0 0.00 10.70 4.39 o 0 4 0 3155.95 3038.04 196.09 o 1 4 0 103.23 110.44 8.78 o 2 4 0 58.14 61.55 3.55 o 4 4 0 10.88 13.85 4.09 o 5 4 0 101.66 74.58 5.89 o 1 5 0 829.38 855.04 19.95 o 2 5 0 799.75 813.80 25.87 o 3 5 0 604.96 650.72 89.90 o 4 5 0 569.65 610.65 86.99 o 0 6 0 5012.60 6610.26 373.78 o 1 6 0 387.47 354.92 17.19 o 2 6 0 249.50 231.07 15.83 o 3 6 0 174.88 214.85 48.69 o 4 6 0 16.36 17.92 14.18 o 1 7 0 1332.03 1226.98 59.17 o 2 7 0 108.82 99.86 8.18 o 3 7 0 54.35 53.26 6.47 o 0 8 0 859.49 789.62 47.67 o 1 8 0 36.23 24.66 5.48 o -5 1 1 26.77 46.06 16.56 o -2 1 1 408.94 434.18 8.16 o -1 1 1 853.10 868.04 18.49 o 0 1 1 603.74 650.23 17.83 o 1 1 1 879.56 907.88 20.28 o 2 1 1 667.28 712.28 12.92 o 5 1 1 26.07 56.00 20.98 o -5 2 1 263.13 237.88 15.22 o -4 2 1 195.34 195.29 13.07 o -3 2 1 157.45 153.28 5.87 o -2 2 1 20.37 23.19 2.81 o -1 2 1 8.62 5.57 1.09 o 0 2 1 4714.06 5247.80 198.74 o 1 2 1 382.03 375.66 8.00 o 2 2 1 47.24 50.37 2.23 o 3 2 1 87.05 94.61 10.62 o 4 2 1 582.02 570.16 20.44 o 5 2 1 29.02 65.96 24.42 o -5 3 1 24.96 23.28 3.54 o -4 3 1 660.61 658.23 39.87 o -3 3 1 2426.01 2324.84 63.25 o -2 3 1 120.72 105.26 7.14 o -1 3 1 402.52 420.61 11.52 o 0 3 1 338.83 324.56 13.73 o 1 3 1 0.01 14.53 2.91 o 2 3 1 3.62 5.75 1.90 o 3 3 1 783.50 678.53 30.11 o 4 3 1 1040.39 961.91 26.61 o 5 3 1 24.34 26.91 4.13 o -5 4 1 5.70 18.19 5.54 o -4 4 1 88.44 103.47 6.51 o -3 4 1 4.32 12.12 2.70 o -2 4 1 331.00 315.92 10.27 o -1 4 1 320.74 310.33 7.92 o 0 4 1 1605.29 1612.16 62.61 o 1 4 1 1313.73 1192.59 26.46 o 2 4 1 1.35 10.71 2.71 o 3 4 1 717.34 643.58 21.46 o 4 4 1 11.45 19.77 5.80 o 5 4 1 3.71 36.41 11.53 o -1 5 1 381.87 392.87 16.21 o 0 5 1 15.73 29.09 5.28 o 1 5 1 259.39 300.59 49.41 o 2 5 1 305.25 322.21 91.86 o 4 5 1 421.73 534.83 86.05 o -4 6 1 52.34 56.88 9.11 o -2 6 1 39.07 47.33 14.07 o -1 6 1 441.40 382.15 17.62 o 0 6 1 1008.17 5690.10 227.71 o 1 6 1 12.80 13.57 3.71 o 2 6 1 0.16 21.25 8.39 o 4 6 1 34.08 41.12 16.00 o -3 7 1 0.94 9.70 3.62 o -2 7 1 2.13 18.37 5.88 o 0 7 1 2.08 6.62 9.80 o 2 7 1 13.37 8.64 3.18 o 3 7 1 34.16 30.97 5.13 o -1 8 1 13.42 9.63 4.88 o 0 8 1 195.68 170.71 11.68 o 1 8 1 112.28 133.85 10.58 o -5 0 2 285.31 268.86 24.75 o -4 0 2 844.62 732.95 26.83 o -3 0 2 1562.16 1447.67 62.69 o -2 0 2 181.16 170.64 6.28 o 1 0 2 59.96 104.80 10.89 o 2 0 2 4365.28 4127.43 153.51 o 3 0 2 2704.90 2527.86 101.68 o 4 0 2 1958.09 1757.67 63.63 o 5 0 2 130.23 99.52 11.36 o -5 1 2 104.19 117.53 10.84 o -4 1 2 0.87 10.16 2.35 o -3 1 2 1949.83 1855.01 35.65 o -2 1 2 4413.38 4200.40 68.45 o -1 1 2 1050.25 1111.15 21.28 o 0 1 2 29.13 25.79 1.42 o 2 1 2 516.38 558.29 11.77 o 3 1 2 190.07 244.92 10.72 o 4 1 2 714.63 826.98 91.45 o 5 1 2 114.06 163.51 34.58 o -4 2 2 65.87 81.01 17.72 o -3 2 2 218.92 252.40 47.74 o -2 2 2 38.81 42.57 2.69 o -1 2 2 23.83 24.52 1.46 o 0 2 2 311.94 327.79 10.76 o 1 2 2 1036.88 1039.68 28.97 o 2 2 2 2006.05 1908.28 51.47 o 3 2 2 326.43 329.32 10.24 o 5 2 2 122.51 289.13 66.65 o -5 3 2 12.86 17.76 5.12 o -4 3 2 0.01 36.72 7.53 o -2 3 2 285.41 313.69 9.65 o -1 3 2 305.01 359.90 10.06 o 0 3 2 14.54 16.75 2.76 o 1 3 2 97.33 98.96 3.42 o 2 3 2 480.10 439.22 13.57 o 3 3 2 35.48 35.61 3.68 o 4 3 2 11.10 26.65 4.06 o 5 3 2 3.97 67.95 37.23 o -5 4 2 1.31 16.20 9.69 o -4 4 2 20.21 32.25 6.24 o -3 4 2 55.14 51.38 17.83 o -2 4 2 13.76 21.78 4.56 o -1 4 2 780.26 809.63 22.17 o 0 4 2 23.12 34.46 4.94 o 1 4 2 281.38 255.81 8.33 o 2 4 2 92.55 125.98 28.33 o 3 4 2 61.75 77.20 9.96 o 5 4 2 185.22 163.51 45.17 o -4 5 2 42.10 29.77 4.63 o -3 5 2 996.55 1153.01 49.98 o -2 5 2 87.46 105.67 4.80 o -1 5 2 8.69 20.03 3.92 o 0 5 2 240.44 210.22 7.43 o 1 5 2 3604.95 3736.38 103.60 o 2 5 2 68.12 68.11 6.09 o 3 5 2 57.74 52.87 3.70 o 4 5 2 18.24 55.96 17.07 o -4 6 2 32.57 24.88 6.12 o -3 6 2 733.87 730.27 38.14 o -2 6 2 26.35 20.84 4.40 o -1 6 2 86.53 73.96 6.52 o 0 6 2 543.57 1333.05 74.94 o 1 6 2 2.68 5.14 4.03 o 2 6 2 863.21 744.23 31.68 o 3 6 2 586.31 622.40 92.23 o 4 6 2 414.39 383.18 23.25 o -3 7 2 622.87 601.19 64.86 o -2 7 2 437.58 390.91 18.53 o -1 7 2 12.04 13.69 3.89 o 0 7 2 0.33 9.58 6.98 o 1 7 2 413.30 422.93 21.01 o 2 7 2 35.67 40.31 5.83 o 3 7 2 35.67 34.57 5.58 o -1 8 2 0.86 9.14 4.90 o 0 8 2 20.49 12.96 4.15 o 1 8 2 284.25 254.78 14.56 o -5 1 3 86.33 79.19 8.95 o -4 1 3 48.94 43.98 3.45 o -3 1 3 358.89 369.86 47.03 o -2 1 3 4355.20 4284.91 81.55 o -1 1 3 77.55 88.51 2.09 o 0 1 3 137.03 133.44 6.25 o 1 1 3 119.60 149.04 3.83 o 2 1 3 1852.15 1796.11 31.30 o 3 1 3 217.97 248.37 15.68 o 5 1 3 185.59 308.38 54.63 o -5 2 3 12.24 21.27 4.06 o -4 2 3 299.03 272.78 12.96 o -3 2 3 1460.77 1507.12 39.79 o -2 2 3 6.20 9.69 1.80 o -1 2 3 198.78 202.00 4.75 o 0 2 3 4.01 7.24 1.52 o 1 2 3 5444.34 5667.13 145.55 o 2 2 3 2969.24 2956.78 78.21 o 3 2 3 339.33 309.42 8.94 o 4 2 3 577.84 715.27 97.35 o 5 2 3 408.68 533.23 115.92 o -5 3 3 222.10 234.81 25.58 o -4 3 3 416.16 357.08 11.35 o -3 3 3 533.13 520.58 33.74 o -2 3 3 2360.80 2224.72 61.75 o -1 3 3 93.32 101.40 4.60 o 0 3 3 4378.65 4279.27 167.19 o 1 3 3 1887.42 1881.85 72.14 o 2 3 3 4.08 11.32 2.04 o 3 3 3 120.45 124.53 4.80 o 4 3 3 2.13 17.46 4.82 o 5 3 3 204.06 222.83 19.87 o -5 4 3 48.26 45.39 5.76 o -4 4 3 250.73 243.80 10.25 o -3 4 3 511.70 501.65 14.81 o -2 4 3 442.37 450.20 16.66 o -1 4 3 591.63 614.28 35.73 o 0 4 3 779.49 728.14 30.00 o 1 4 3 1480.05 1470.54 54.94 o 2 4 3 1416.09 1279.45 35.18 o 3 4 3 15.34 61.77 21.60 o 4 4 3 1520.79 1433.94 45.05 o 5 4 3 277.13 262.70 18.43 o -4 5 3 31.17 33.72 5.71 o -3 5 3 212.59 595.64 29.39 o -2 5 3 768.35 750.42 40.30 o -1 5 3 43.40 55.77 3.70 o 0 5 3 536.74 537.62 21.55 o 1 5 3 2254.16 2588.47 93.72 o 2 5 3 16.82 24.24 2.70 o 3 5 3 35.17 32.52 3.94 o 4 5 3 139.95 146.24 13.81 o -4 6 3 6.26 21.97 5.74 o -3 6 3 128.79 806.52 52.84 o -1 6 3 0.34 10.60 8.55 o 0 6 3 138.23 163.47 10.51 o 1 6 3 7.38 12.50 2.35 o 2 6 3 23.96 18.66 4.10 o 4 6 3 59.93 84.48 9.51 o -3 7 3 95.42 592.90 34.71 o -1 7 3 0.15 5.13 6.22 o 0 7 3 79.20 65.01 7.51 o 1 7 3 0.12 43.54 9.27 o 2 7 3 2.53 12.53 5.46 o 3 7 3 22.74 25.48 5.50 o -1 8 3 92.19 75.08 7.61 o 0 8 3 85.79 74.89 8.69 o 1 8 3 4.03 16.58 8.56 o -5 0 4 76.47 68.33 6.54 o -4 0 4 175.57 169.95 8.64 o -3 0 4 2935.68 2759.68 84.93 o -2 0 4 1718.48 1622.39 42.33 o -1 0 4 0.23 36.26 2.57 o 1 0 4 298.26 288.78 9.94 o 2 0 4 80.06 76.20 2.80 o 3 0 4 2031.27 2013.35 79.69 o 4 0 4 302.94 243.36 9.19 o 5 0 4 502.28 461.73 30.34 o -5 1 4 2.33 34.04 6.65 o -4 1 4 5.71 17.14 5.34 o -3 1 4 264.97 240.92 10.81 o -2 1 4 222.12 246.73 9.82 o -1 1 4 638.17 619.45 12.08 o 2 1 4 5.14 14.53 2.21 o 3 1 4 39.55 52.72 3.56 o 4 1 4 102.00 122.86 11.82 o 5 1 4 244.79 298.65 54.08 o -5 2 4 113.93 127.43 13.60 o -4 2 4 0.00 20.37 4.04 o -2 2 4 2077.32 2029.00 38.90 o -1 2 4 739.25 802.15 15.45 o 0 2 4 165.54 170.44 5.67 o 1 2 4 3949.09 4211.20 90.66 o 2 2 4 0.99 13.74 2.30 o 3 2 4 18.70 21.15 2.20 o 4 2 4 544.91 813.62 91.10 o 5 2 4 422.93 495.53 84.92 o -2 3 4 216.92 354.98 55.50 o -1 3 4 0.96 13.52 2.38 o 0 3 4 103.34 144.46 26.75 o 1 3 4 3.38 9.27 1.25 o 3 3 4 22.55 43.13 5.20 o 4 3 4 6.62 12.68 2.84 o 5 3 4 0.82 11.62 8.21 o -5 4 4 66.38 78.21 7.98 o -4 4 4 59.26 176.25 32.06 o -2 4 4 279.44 370.17 30.80 o -1 4 4 53.89 99.37 20.31 o 0 4 4 23.53 48.00 5.41 o 1 4 4 95.89 129.63 46.33 o 2 4 4 97.77 76.62 4.73 o 3 4 4 414.88 393.28 10.51 o -4 5 4 0.52 67.33 29.00 o -3 5 4 2.60 10.01 5.08 o -2 5 4 195.85 218.80 22.63 o -1 5 4 52.09 51.70 6.91 o 0 5 4 1706.42 1626.31 63.77 o 1 5 4 1374.67 1692.95 421.39 o 3 5 4 1.55 11.49 3.02 o 4 5 4 133.47 131.49 8.79 o -4 6 4 54.00 36.89 6.29 o -3 6 4 239.00 257.51 44.66 o -2 6 4 509.07 511.07 48.35 o -1 6 4 104.16 113.00 9.73 o 0 6 4 474.13 502.34 99.06 o 1 6 4 225.10 216.58 12.54 o 2 6 4 75.58 87.54 10.17 o 3 6 4 31.40 30.26 3.77 o 4 6 4 330.63 270.67 18.67 o -3 7 4 27.53 28.88 7.04 o -2 7 4 330.59 309.26 15.45 o -1 7 4 185.38 169.34 13.09 o 0 7 4 60.72 76.15 8.58 o 1 7 4 1326.71 1242.15 63.19 o 3 7 4 2.28 11.47 6.86 o -1 8 4 0.08 139.86 71.96 o 0 8 4 4.97 16.46 8.94 o 1 8 4 357.35 296.87 17.27 o -5 1 5 861.37 1318.14 201.16 o -4 1 5 0.34 12.60 3.47 o -3 1 5 75.21 89.90 3.88 o -2 1 5 161.38 183.57 3.99 o -1 1 5 833.49 865.51 16.21 o 0 1 5 2500.36 2499.50 81.54 o 2 1 5 1202.87 1179.62 20.41 o 3 1 5 231.21 248.05 20.47 o 4 1 5 0.54 32.67 7.74 o -5 2 5 2.68 10.74 3.28 o -4 2 5 788.40 752.77 55.20 o -3 2 5 1324.10 1309.04 37.23 o -2 2 5 2653.47 2666.81 59.20 o -1 2 5 3000.64 3034.58 74.24 o 0 2 5 1001.50 1059.39 37.00 o 1 2 5 2328.13 2277.42 49.53 o 2 2 5 1393.22 1445.78 32.72 o 3 2 5 96.26 88.04 4.35 o 4 2 5 263.45 365.96 83.45 o -5 3 5 1679.08 1740.82 78.50 o -4 3 5 0.10 10.20 3.16 o -3 3 5 968.81 938.15 21.59 o -2 3 5 34.86 33.94 2.83 o -1 3 5 1382.74 1412.39 51.04 o 0 3 5 1647.89 1796.16 69.28 o 1 3 5 3798.93 3773.99 133.81 o 2 3 5 3384.67 3228.95 86.76 o 3 3 5 266.62 267.92 7.29 o 4 3 5 165.79 176.56 24.31 o 5 3 5 20.63 23.87 3.69 o -5 4 5 40.59 31.86 7.10 o -4 4 5 651.65 637.91 19.87 o -3 4 5 642.29 558.05 25.79 o -2 4 5 2189.00 2135.79 90.86 o -1 4 5 4078.70 3935.19 137.80 o 0 4 5 749.38 734.79 31.64 o 1 4 5 137.83 152.60 6.61 o 2 4 5 145.99 189.33 16.28 o 3 4 5 11.82 67.58 32.68 o 4 4 5 88.98 89.54 6.24 o 5 4 5 502.69 483.98 42.42 o -4 5 5 0.27 8.66 4.08 o -3 5 5 138.97 143.91 8.72 o -2 5 5 140.15 133.03 5.97 o -1 5 5 15.30 31.17 13.76 o 0 5 5 42.70 75.90 7.01 o 1 5 5 964.20 912.20 39.73 o 2 5 5 1201.81 1516.79 130.53 o 3 5 5 23.87 29.98 3.09 o -4 6 5 97.56 118.88 30.20 o -3 6 5 39.22 105.84 46.23 o -2 6 5 0.09 17.43 4.77 o -1 6 5 0.02 10.47 4.40 o 0 6 5 48.57 49.42 6.07 o 1 6 5 193.93 182.29 9.89 o 2 6 5 0.78 5.25 2.33 o 3 6 5 24.90 22.43 3.83 o 4 6 5 4.18 33.43 12.81 o -3 7 5 1.38 15.77 6.68 o -2 7 5 80.19 80.30 9.95 o -1 7 5 0.01 14.76 6.69 o 0 7 5 59.39 52.95 6.14 o 2 7 5 352.71 1144.90 53.25 o 3 7 5 0.45 28.71 13.53 o -1 8 5 260.64 437.41 156.99 o 0 8 5 187.52 159.12 13.32 o 1 8 5 39.25 54.28 8.25 o -5 0 6 582.96 544.33 25.06 o -4 0 6 274.57 248.17 12.17 o -3 0 6 22.49 23.14 2.53 o -2 0 6 5940.69 5655.39 128.36 o 0 0 6 1101.08 1063.70 40.87 o 2 0 6 746.50 776.99 23.02 o 3 0 6 2167.26 2025.94 87.10 o 4 0 6 9.73 20.36 4.19 o 5 0 6 225.19 222.79 27.37 o -4 1 6 96.92 90.86 5.52 o -3 1 6 328.83 303.85 6.94 o -2 1 6 89.83 101.64 2.60 o -1 1 6 220.98 214.45 5.40 o 0 1 6 35.34 49.67 4.26 o 1 1 6 3194.53 3061.37 57.46 o 2 1 6 2709.22 2495.60 45.93 o 3 1 6 349.10 360.32 27.54 o 4 1 6 672.24 626.37 18.51 o 5 1 6 695.62 702.56 87.63 o -5 2 6 0.75 13.57 4.52 o -3 2 6 385.34 441.44 14.45 o -2 2 6 3198.40 3272.44 65.79 o -1 2 6 1494.46 1502.64 34.94 o 0 2 6 291.89 295.04 9.30 o 1 2 6 536.27 526.46 13.20 o 2 2 6 875.95 885.09 19.06 o 3 2 6 42.75 56.14 7.82 o 4 2 6 3.46 15.02 2.76 o 5 2 6 298.96 411.86 49.14 o -4 3 6 0.83 9.98 2.85 o -3 3 6 27.85 54.89 17.04 o -2 3 6 42.07 40.61 3.12 o -1 3 6 349.10 324.60 16.38 o 0 3 6 9.47 42.39 11.42 o 1 3 6 1.17 23.16 4.82 o 2 3 6 1054.32 1089.20 26.79 o 3 3 6 9.03 45.97 10.98 o 4 3 6 0.00 6.70 2.29 o 5 3 6 89.94 200.35 63.47 o -5 4 6 48.58 61.26 7.28 o -3 4 6 8.77 30.29 17.56 o -2 4 6 1121.30 1210.65 129.82 o 0 4 6 32.76 49.07 6.76 o 1 4 6 613.76 557.54 28.76 o 2 4 6 1499.03 1474.87 60.79 o 3 4 6 140.70 160.94 11.90 o 4 4 6 2.47 8.21 3.42 o 5 4 6 5.18 55.97 16.31 o -4 5 6 27.31 39.95 9.90 o -3 5 6 64.95 123.49 65.49 o -1 5 6 93.82 114.33 7.84 o 0 5 6 0.52 10.60 5.65 o 1 5 6 2.35 21.60 9.76 o 2 5 6 913.36 949.72 41.67 o 3 5 6 88.92 146.72 58.68 o 4 5 6 368.58 403.53 13.92 o -4 6 6 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