#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/41/2234195.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_2234195_Fobs loop_ _publ_author_name 'Sambyal, Ambika' 'Kour, Manpreet' 'Anthal, Sumati' 'Bamzai, R. K.' 'Kant, Rajni' 'Gupta, Vivek K.' _publ_section_title ; (E)-4-(4-Methoxyphenyl)but-3-en-2-one ; _journal_coeditor_code GK2469 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1183 _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 98.486 _cell_angle_gamma 90.000 _cell_length_a 10.1623 _cell_length_b 13.2919 _cell_length_c 6.6488 _exptl_crystal_F_000 376.00 _reflns_d_resolution_high 0.8411 _[local]_cod_data_source_file gk2469Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TKRS-1 P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 187.51 _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 2 0 0 1013.29 1212.79 48.54 o 3 0 0 1.44 -0.42 0.28 o 4 0 0 47.32 45.18 2.20 o 5 0 0 27.43 22.94 1.46 o 6 0 0 952.59 1084.42 46.66 o 7 0 0 354.05 341.36 16.34 o 8 0 0 2977.55 3338.91 139.93 o 9 0 0 98.28 92.56 6.40 o 10 0 0 58.43 55.97 4.93 o 11 0 0 11.30 13.43 2.86 o 1 1 0 149.14 127.03 6.96 o 2 1 0 82.29 74.34 2.04 o 3 1 0 985.96 967.55 23.21 o 4 1 0 583.95 606.60 14.96 o 5 1 0 55.29 53.16 1.68 o 6 1 0 175.18 156.55 3.99 o 7 1 0 178.70 164.31 5.10 o 8 1 0 221.25 224.33 8.38 o 9 1 0 299.37 319.87 11.49 o 10 1 0 60.34 62.47 3.72 o 11 1 0 2.34 3.35 1.10 o 0 2 0 898.22 862.93 35.63 o 1 2 0 27.65 25.90 1.09 o 2 2 0 178.09 167.79 5.32 o 3 2 0 83.58 83.73 2.16 o 4 2 0 46.54 44.33 1.29 o 5 2 0 28.90 26.27 1.06 o 6 2 0 30.75 27.39 1.17 o 7 2 0 28.79 24.82 1.47 o 8 2 0 10.24 9.89 1.15 o 9 2 0 0.59 2.17 0.82 o 10 2 0 7.16 6.36 1.30 o 11 2 0 0.17 -0.11 0.98 o 1 3 0 1164.81 801.90 286.23 o 2 3 0 2635.76 1265.91 51.79 o 3 3 0 809.91 701.60 70.74 o 4 3 0 78.22 61.79 1.67 o 5 3 0 84.60 77.91 2.01 o 6 3 0 816.80 869.81 18.55 o 7 3 0 779.08 804.20 20.25 o 8 3 0 538.76 567.66 14.96 o 9 3 0 465.15 514.78 17.38 o 10 3 0 5.10 4.55 1.24 o 11 3 0 4.20 3.86 1.16 o 0 4 0 35158.23 17867.66 2779.74 o 1 4 0 623.10 458.42 176.15 o 2 4 0 1.73 3.09 0.80 o 3 4 0 79.73 67.83 2.22 o 4 4 0 47.39 46.42 1.35 o 5 4 0 6.35 4.02 0.67 o 6 4 0 945.74 1042.61 19.69 o 7 4 0 381.36 405.97 9.35 o 8 4 0 1509.79 1672.78 40.86 o 9 4 0 57.59 55.07 3.14 o 10 4 0 4.80 4.16 1.26 o 11 4 0 6.57 6.41 1.51 o 1 5 0 169.40 162.17 3.05 o 2 5 0 254.41 259.13 5.24 o 3 5 0 136.24 104.13 24.92 o 4 5 0 87.24 66.50 3.33 o 5 5 0 243.40 235.52 5.03 o 6 5 0 2.74 3.10 0.92 o 7 5 0 21.97 17.80 1.02 o 8 5 0 9.03 8.01 1.32 o 9 5 0 10.71 8.93 1.21 o 10 5 0 24.41 24.33 2.05 o 11 5 0 11.16 11.39 4.20 o 0 6 0 1849.38 2000.52 58.40 o 1 6 0 167.63 170.82 3.27 o 2 6 0 267.93 284.58 5.81 o 3 6 0 64.78 57.18 2.61 o 4 6 0 153.16 147.39 4.26 o 5 6 0 24.48 18.74 1.35 o 6 6 0 146.87 150.60 3.64 o 7 6 0 131.45 142.37 3.58 o 8 6 0 36.98 35.70 2.10 o 9 6 0 3.62 3.41 0.84 o 10 6 0 20.76 23.15 2.50 o 11 6 0 1.41 1.40 1.05 o 1 7 0 2.31 1.91 0.27 o 2 7 0 1633.38 1797.05 33.19 o 3 7 0 363.96 375.74 7.61 o 4 7 0 0.96 2.46 0.48 o 5 7 0 60.69 51.08 10.54 o 6 7 0 543.35 578.08 11.54 o 7 7 0 345.65 394.96 8.33 o 8 7 0 225.14 243.17 7.50 o 9 7 0 58.66 60.69 5.41 o 10 7 0 48.12 58.10 3.46 o 0 8 0 1116.94 1256.25 37.38 o 1 8 0 207.69 224.22 4.29 o 2 8 0 273.00 284.60 5.99 o 3 8 0 45.50 39.03 1.39 o 4 8 0 14.46 14.91 0.90 o 5 8 0 0.87 0.16 0.27 o 6 8 0 563.98 614.54 15.89 o 7 8 0 233.36 232.66 12.22 o 8 8 0 208.56 235.82 7.42 o 9 8 0 3.30 3.84 1.07 o 10 8 0 21.44 25.22 2.26 o 1 9 0 7.17 7.09 0.56 o 2 9 0 121.53 128.72 3.20 o 3 9 0 0.22 0.65 0.32 o 4 9 0 0.11 0.27 0.29 o 5 9 0 43.50 43.37 1.66 o 6 9 0 37.81 37.43 1.77 o 7 9 0 62.29 62.10 2.87 o 8 9 0 126.84 136.47 5.06 o 9 9 0 6.59 7.30 1.59 o 0 10 0 327.25 357.58 17.08 o 1 10 0 95.22 95.88 4.35 o 2 10 0 3.97 2.88 0.69 o 3 10 0 0.54 0.37 0.38 o 4 10 0 24.66 21.59 1.30 o 5 10 0 0.26 0.57 0.41 o 6 10 0 114.81 120.69 3.78 o 7 10 0 39.36 39.21 2.97 o 8 10 0 3.64 3.65 3.57 o 9 10 0 55.42 76.25 6.95 o 1 11 0 137.07 138.70 5.86 o 2 11 0 507.84 574.80 18.52 o 3 11 0 72.52 78.57 4.03 o 4 11 0 11.00 10.31 1.52 o 5 11 0 3.03 3.01 0.93 o 6 11 0 164.76 170.13 12.96 o 7 11 0 12.61 12.73 2.65 o 0 12 0 0.08 -0.36 0.73 o 1 12 0 48.99 45.81 2.98 o 2 12 0 192.50 204.23 8.06 o 3 12 0 1.16 0.28 0.66 o 4 12 0 4.11 3.19 0.94 o 5 12 0 0.00 -0.01 0.72 o 6 12 0 139.04 135.14 6.11 o 7 12 0 59.00 51.44 5.05 o 1 13 0 38.02 34.21 3.72 o 2 13 0 13.20 12.39 3.79 o 3 13 0 14.47 15.02 1.94 o 4 13 0 4.12 4.12 1.23 o 5 13 0 0.62 0.86 0.82 o 6 13 0 2.18 1.53 1.38 o 0 14 0 27.86 30.85 3.93 o 1 14 0 27.93 24.99 2.56 o 2 14 0 7.80 6.13 1.45 o 3 14 0 28.39 27.03 2.64 o 4 14 0 0.53 0.91 1.25 o 5 14 0 24.79 22.81 2.48 o 1 15 0 101.27 99.58 5.32 o 2 15 0 92.35 97.30 5.28 o 3 15 0 6.72 8.20 1.61 o -12 1 1 0.37 0.88 1.06 o -11 1 1 61.75 68.44 4.49 o -10 1 1 12.15 11.51 1.41 o -9 1 1 0.71 0.32 0.47 o -8 1 1 144.21 153.21 5.40 o -7 1 1 14.21 14.35 1.05 o -6 1 1 112.19 89.61 2.66 o -5 1 1 3102.36 3800.96 74.88 o -4 1 1 613.67 641.64 13.59 o -3 1 1 41.82 43.56 1.32 o -2 1 1 393.96 391.40 33.71 o -1 1 1 811.64 827.47 40.68 o 0 1 1 1201.64 1367.37 55.57 o 1 1 1 4871.17 5843.38 274.22 o 2 1 1 17.85 25.45 1.27 o 3 1 1 4439.75 5573.82 176.91 o 4 1 1 268.97 249.16 8.28 o 5 1 1 8.72 10.69 1.15 o 6 1 1 49.39 45.01 2.45 o 7 1 1 48.81 41.29 2.49 o 8 1 1 970.37 1020.60 31.79 o 9 1 1 1016.52 1095.23 34.28 o 10 1 1 130.48 134.74 11.71 o 11 1 1 24.51 25.96 2.72 o -11 2 1 29.33 31.63 4.20 o -10 2 1 0.02 -0.10 0.50 o -9 2 1 56.70 49.93 2.51 o -8 2 1 247.09 251.84 9.54 o -7 2 1 460.50 474.39 13.85 o -6 2 1 27.54 33.79 1.13 o -5 2 1 1051.06 1173.55 29.72 o -4 2 1 136.24 161.80 3.07 o -3 2 1 2233.53 2590.08 52.31 o -2 2 1 2019.01 1833.99 312.41 o -1 2 1 516.50 604.13 24.68 o 0 2 1 4.48 6.38 0.62 o 1 2 1 11182.04 11176.84 459.77 o 2 2 1 19.04 12.10 0.80 o 3 2 1 248.21 226.92 9.70 o 4 2 1 1.66 2.55 0.72 o 5 2 1 6.42 8.57 1.79 o 6 2 1 306.61 281.27 7.84 o 7 2 1 468.93 465.61 12.35 o 8 2 1 3.90 4.30 0.97 o 9 2 1 255.13 242.70 9.25 o 10 2 1 0.60 1.77 0.88 o 11 2 1 5.19 3.01 1.09 o -11 3 1 6.71 7.62 1.44 o -10 3 1 18.20 17.48 1.75 o -9 3 1 73.38 71.79 3.16 o -8 3 1 4.75 3.80 0.76 o -7 3 1 411.20 404.49 10.89 o -6 3 1 84.36 82.99 2.10 o -5 3 1 797.82 905.49 16.99 o -4 3 1 232.74 230.59 5.25 o -3 3 1 10.86 10.83 0.69 o -2 3 1 201.90 205.51 5.47 o -1 3 1 1583.02 1039.74 595.38 o 0 3 1 229.89 239.05 13.36 o 1 3 1 9692.42 3479.51 652.37 o 2 3 1 474.88 499.47 22.92 o 3 3 1 1315.94 1411.43 29.32 o 4 3 1 46.11 48.01 1.43 o 5 3 1 85.21 91.78 3.83 o 6 3 1 20.91 20.76 1.33 o 7 3 1 13.59 12.66 1.16 o 8 3 1 359.26 376.60 13.02 o 9 3 1 685.89 749.56 24.26 o 10 3 1 2.28 2.10 0.92 o 11 3 1 27.76 32.13 3.06 o -11 4 1 76.85 83.24 4.31 o -10 4 1 5.86 5.95 1.06 o -9 4 1 8.17 6.90 1.03 o -8 4 1 1.84 0.90 0.57 o -7 4 1 338.32 374.65 10.25 o -6 4 1 7.59 9.03 0.61 o -5 4 1 0.05 0.44 0.58 o -4 4 1 21.79 18.67 0.76 o -3 4 1 8.53 8.03 0.49 o -2 4 1 0.64 0.57 0.18 o -1 4 1 28.82 28.78 1.39 o 0 4 1 211.24 202.79 5.41 o 1 4 1 8318.68 8596.22 536.97 o 2 4 1 99.05 106.57 2.41 o 3 4 1 1317.56 1475.10 27.20 o 4 4 1 0.49 0.73 0.22 o 5 4 1 101.84 100.00 4.00 o 6 4 1 0.27 -0.37 0.27 o 7 4 1 26.94 18.37 1.41 o 8 4 1 0.25 0.42 0.54 o 9 4 1 245.80 265.01 14.95 o 10 4 1 109.37 117.49 10.69 o 11 4 1 150.26 165.30 7.61 o -11 5 1 23.40 29.08 2.39 o -10 5 1 3.67 4.20 0.99 o -9 5 1 31.78 32.02 2.37 o -8 5 1 222.69 244.91 7.42 o -7 5 1 158.34 173.62 5.50 o -6 5 1 144.59 134.23 3.60 o -5 5 1 1787.57 2047.46 37.74 o -4 5 1 90.77 83.73 2.13 o -3 5 1 54.10 53.32 1.69 o -2 5 1 360.85 364.27 8.08 o -1 5 1 49.60 49.59 2.86 o 0 5 1 111.55 112.39 4.26 o 1 5 1 596.41 614.10 12.01 o 2 5 1 106.26 122.75 2.74 o 3 5 1 1979.24 2209.30 40.53 o 4 5 1 396.95 368.43 13.49 o 5 5 1 30.74 28.41 1.54 o 6 5 1 3.35 2.74 0.53 o 7 5 1 8.29 6.16 0.86 o 8 5 1 473.00 504.99 17.01 o 9 5 1 679.11 730.71 23.90 o 10 5 1 85.89 88.71 4.86 o 11 5 1 4.32 5.34 3.21 o -11 6 1 7.21 6.81 1.27 o -10 6 1 6.85 8.01 1.27 o -9 6 1 3.54 2.59 0.77 o -8 6 1 310.32 359.73 10.26 o -7 6 1 140.05 90.40 44.61 o -6 6 1 139.41 136.11 3.33 o -5 6 1 105.67 107.83 2.71 o -4 6 1 2.10 1.82 0.34 o -3 6 1 128.85 119.98 2.83 o -2 6 1 54.09 47.82 1.39 o -1 6 1 100.29 89.07 3.05 o 0 6 1 278.13 270.47 5.40 o 1 6 1 1658.91 1771.45 43.41 o 2 6 1 136.04 128.59 2.63 o 3 6 1 45.09 38.25 1.25 o 4 6 1 19.94 24.06 1.00 o 5 6 1 3.10 3.33 0.51 o 6 6 1 2.74 1.52 0.45 o 7 6 1 354.60 346.25 7.44 o 8 6 1 6.62 4.54 1.09 o 9 6 1 40.83 37.52 3.54 o 10 6 1 0.08 0.56 0.82 o -10 7 1 2.41 4.11 0.99 o -9 7 1 56.40 66.58 3.20 o -8 7 1 99.26 111.40 5.35 o -7 7 1 749.26 888.95 22.60 o -6 7 1 497.83 558.48 11.14 o -5 7 1 22.62 24.86 1.07 o -4 7 1 0.84 0.47 0.23 o -3 7 1 92.40 107.43 2.66 o -2 7 1 25.99 18.49 0.83 o -1 7 1 106.43 117.95 3.12 o 0 7 1 14.57 16.75 0.73 o 1 7 1 2568.76 1428.00 566.24 o 2 7 1 873.86 910.43 36.25 o 3 7 1 5.46 5.52 0.52 o 4 7 1 6.19 8.89 0.82 o 5 7 1 6.12 6.50 1.17 o 6 7 1 0.22 0.24 0.28 o 7 7 1 19.97 18.95 1.33 o 8 7 1 6.41 5.16 1.20 o 9 7 1 190.87 224.21 9.09 o 10 7 1 165.90 204.43 8.73 o -10 8 1 2.41 1.93 1.10 o -9 8 1 9.17 11.72 3.43 o -8 8 1 0.04 -0.81 0.65 o -7 8 1 412.84 463.03 27.42 o -6 8 1 7.78 7.89 0.74 o -5 8 1 39.77 34.99 3.05 o -4 8 1 10.71 9.34 0.76 o -3 8 1 5.37 6.22 0.67 o -2 8 1 15.74 13.48 0.82 o -1 8 1 18.49 18.21 1.42 o 0 8 1 36.11 35.48 1.22 o 1 8 1 3613.94 4104.94 83.15 o 2 8 1 13.10 12.68 1.25 o 3 8 1 663.65 701.01 15.04 o 4 8 1 5.74 5.60 0.78 o 5 8 1 39.39 39.64 1.50 o 6 8 1 1.70 1.88 0.47 o 7 8 1 146.03 147.29 7.34 o 8 8 1 8.99 10.54 1.15 o 9 8 1 150.78 172.12 16.70 o -9 9 1 4.69 5.34 1.32 o -8 9 1 42.85 47.02 9.00 o -7 9 1 4.69 4.54 1.16 o -6 9 1 29.90 31.94 1.63 o -5 9 1 339.19 295.06 52.09 o -4 9 1 0.13 0.63 0.36 o -3 9 1 4.37 5.37 0.80 o -2 9 1 207.67 186.52 16.88 o -1 9 1 16.64 17.83 1.34 o 0 9 1 29.72 26.16 1.56 o 1 9 1 263.75 279.82 6.57 o 2 9 1 110.86 114.05 3.32 o 3 9 1 269.25 279.03 9.69 o 4 9 1 127.91 96.75 29.36 o 5 9 1 18.00 17.30 1.28 o 6 9 1 24.03 23.17 1.77 o 7 9 1 1.24 1.09 0.54 o 8 9 1 17.61 16.27 1.77 o 9 9 1 247.19 295.73 30.49 o -9 10 1 9.13 7.75 1.93 o -8 10 1 131.84 154.99 6.99 o -7 10 1 31.61 28.80 2.71 o -6 10 1 278.21 313.52 12.55 o -5 10 1 22.62 26.21 2.97 o -4 10 1 1.12 1.13 0.43 o -3 10 1 6.17 6.27 0.80 o -2 10 1 14.84 15.68 1.18 o -1 10 1 286.68 306.48 8.70 o 0 10 1 30.97 26.71 1.71 o 1 10 1 34.08 33.03 1.53 o 2 10 1 102.93 101.16 6.48 o 3 10 1 5.31 3.93 0.79 o 4 10 1 36.90 35.79 2.47 o 5 10 1 0.12 -0.13 0.47 o 6 10 1 47.42 46.96 2.49 o 7 10 1 181.47 194.92 11.31 o 8 10 1 0.29 1.76 1.16 o -8 11 1 25.25 26.54 2.87 o -7 11 1 244.73 280.58 15.24 o -6 11 1 346.83 383.50 24.04 o -5 11 1 10.24 7.54 2.11 o -4 11 1 71.65 77.27 2.80 o -3 11 1 60.01 59.44 2.78 o -2 11 1 117.20 112.97 5.39 o -1 11 1 60.61 52.22 2.53 o 0 11 1 18.41 17.92 1.79 o 1 11 1 264.63 276.68 6.75 o 2 11 1 254.46 276.74 11.64 o 3 11 1 20.31 16.61 3.18 o 4 11 1 3.55 3.90 1.65 o 5 11 1 1.69 1.02 0.73 o 6 11 1 0.36 0.33 0.85 o 7 11 1 66.08 64.16 3.88 o 8 11 1 5.06 5.43 2.11 o -7 12 1 178.81 194.59 12.28 o -6 12 1 47.05 58.00 2.95 o -5 12 1 40.01 40.68 2.88 o -4 12 1 5.71 4.81 1.10 o -3 12 1 18.77 16.41 1.87 o -2 12 1 0.79 0.03 0.59 o -1 12 1 67.12 73.15 3.95 o 0 12 1 14.49 14.05 1.79 o 1 12 1 467.63 495.65 16.48 o 2 12 1 1.62 1.31 0.78 o 3 12 1 50.24 43.56 3.00 o 4 12 1 13.20 10.23 1.66 o 5 12 1 11.46 12.66 1.86 o 6 12 1 0.90 0.26 0.86 o 7 12 1 234.04 271.78 10.53 o -6 13 1 0.60 2.57 1.52 o -5 13 1 34.62 33.92 2.80 o -4 13 1 1.42 1.82 0.90 o -3 13 1 59.81 57.39 3.55 o -2 13 1 75.75 76.15 4.20 o -1 13 1 4.36 3.45 1.04 o 0 13 1 24.45 18.76 2.15 o 1 13 1 123.28 117.01 5.56 o 2 13 1 22.76 16.40 2.04 o 3 13 1 19.12 17.09 2.11 o 4 13 1 8.77 10.69 1.77 o 5 13 1 1.43 1.61 1.00 o 6 13 1 39.18 43.88 3.45 o -5 14 1 50.82 52.92 3.53 o -4 14 1 1.71 2.10 1.05 o -3 14 1 0.18 -0.16 0.75 o -2 14 1 1.55 2.41 0.93 o -1 14 1 102.82 99.80 16.60 o 0 14 1 29.67 25.79 2.61 o 1 14 1 0.73 0.91 0.90 o 2 14 1 5.77 4.44 1.22 o 3 14 1 13.55 12.35 1.88 o 4 14 1 28.25 26.89 4.34 o 5 14 1 1.86 2.30 1.20 o -3 15 1 10.42 8.40 1.67 o -2 15 1 35.78 40.52 5.20 o -1 15 1 153.17 161.41 7.33 o 0 15 1 23.98 21.82 2.49 o 1 15 1 2.84 1.53 1.01 o 2 15 1 10.90 7.23 1.64 o 3 15 1 8.54 10.04 1.80 o -12 0 2 2.68 7.16 2.43 o -11 0 2 1.30 1.11 0.87 o -10 0 2 171.06 139.86 6.25 o -9 0 2 34.33 27.22 2.40 o -8 0 2 188.64 193.73 7.40 o -7 0 2 20.02 24.46 1.87 o -6 0 2 1.38 0.14 0.34 o -5 0 2 225.57 284.48 9.41 o -4 0 2 353.62 418.85 13.13 o -3 0 2 135.29 119.84 3.39 o -2 0 2 21.62 19.40 1.18 o -1 0 2 174.03 144.89 7.12 o 0 0 2 484.49 355.80 15.66 o 1 0 2 0.01 -0.14 0.44 o 2 0 2 606.96 652.56 28.28 o 3 0 2 894.01 1034.02 44.02 o 4 0 2 3273.81 4279.59 177.64 o 5 0 2 1.55 3.22 1.01 o 6 0 2 162.03 176.48 9.64 o 7 0 2 5.37 2.67 1.10 o 8 0 2 158.05 152.36 9.09 o 9 0 2 101.95 98.08 6.94 o 10 0 2 46.12 47.80 4.79 o 11 0 2 264.36 315.49 17.33 o 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