#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:23:45 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180859 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/90/2019007.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_2019007_Fobs loop_ _publ_author_name 'Gainsford, Graeme J.' 'Hinkley, Simon' _publ_section_title ; Alkyl levulinates as `green chemistry' precursors: butane-1,4-diyl bis(4-oxopentanoate) and hexane-1,6-diyl bis(4-oxopentanoate) ; _journal_coeditor_code UK3066 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 654 _journal_page_last 657 _journal_volume 69 _journal_year 2013 _cell_angle_alpha 90.000 _cell_angle_beta 111.018 _cell_angle_gamma 90.000 _cell_length_a 13.4857 _cell_length_b 5.0971 _cell_length_c 11.5521 _exptl_crystal_F_000 308.00 _reflns_d_resolution_high 0.8029 _cod_data_source_file uk3066Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' (I) C4H2O in P2(1)/c ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 121.69 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_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 33.65 34.04 0.64 o 2 0 0 310.02 284.99 2.68 o 3 0 0 45.27 33.01 0.84 o 4 0 0 4167.69 3882.86 39.50 o 5 0 0 1373.01 1289.83 6.64 o 6 0 0 20.98 23.34 1.11 o 7 0 0 437.07 429.94 5.43 o 8 0 0 634.18 650.60 7.79 o 9 0 0 1605.23 1753.49 35.21 o 10 0 0 1.68 3.75 0.92 o 11 0 0 69.76 72.98 3.44 o 12 0 0 62.80 62.99 3.19 o 13 0 0 66.67 70.74 4.08 o 14 0 0 1.47 2.74 0.80 o 15 0 0 7.59 5.56 0.73 o 1 1 0 9.58 6.80 0.28 o 2 1 0 811.96 748.70 7.24 o 3 1 0 4686.82 4461.84 26.29 o 4 1 0 2712.71 2636.62 32.49 o 5 1 0 0.06 0.80 0.36 o 6 1 0 242.13 284.27 3.39 o 7 1 0 1003.28 1040.02 7.01 o 8 1 0 128.25 123.87 2.69 o 9 1 0 57.59 51.18 1.56 o 10 1 0 0.93 -0.06 0.42 o 11 1 0 2.39 2.23 0.78 o 12 1 0 58.97 57.22 2.64 o 13 1 0 45.18 44.20 1.77 o 14 1 0 0.18 0.32 0.55 o 15 1 0 6.13 6.17 0.81 o 0 2 0 239.92 235.82 2.91 o 1 2 0 2833.37 2773.39 19.20 o 2 2 0 20.72 23.91 0.73 o 3 2 0 396.51 384.01 3.19 o 4 2 0 185.95 186.69 2.28 o 5 2 0 22.67 18.50 0.81 o 6 2 0 156.02 167.82 2.37 o 7 2 0 733.27 787.96 9.59 o 8 2 0 60.20 60.19 1.47 o 9 2 0 0.55 0.26 0.36 o 10 2 0 95.48 100.50 4.54 o 11 2 0 64.93 66.14 3.64 o 12 2 0 29.86 28.89 2.35 o 13 2 0 0.37 -0.39 0.57 o 14 2 0 0.09 -0.66 0.66 o 1 3 0 214.12 215.01 2.94 o 2 3 0 1.59 3.17 0.43 o 3 3 0 89.42 80.36 2.03 o 4 3 0 360.29 365.26 5.72 o 5 3 0 1.92 2.62 0.58 o 6 3 0 63.52 60.73 1.58 o 7 3 0 105.73 105.01 2.10 o 8 3 0 111.09 108.40 3.18 o 9 3 0 63.74 58.61 2.70 o 10 3 0 121.23 112.05 3.72 o 11 3 0 25.08 25.76 1.76 o 12 3 0 0.24 0.02 0.57 o 13 3 0 81.86 73.66 4.11 o 0 4 0 54.58 55.08 2.27 o 1 4 0 51.72 39.74 1.42 o 2 4 0 99.24 106.02 2.08 o 3 4 0 37.46 36.82 1.33 o 4 4 0 115.92 112.71 2.45 o 5 4 0 18.93 17.68 1.13 o 6 4 0 436.57 425.55 7.01 o 7 4 0 11.06 12.83 1.04 o 8 4 0 36.42 35.56 2.03 o 9 4 0 22.42 24.28 1.71 o 10 4 0 152.23 142.91 3.74 o 11 4 0 1.39 1.79 0.56 o 12 4 0 4.47 4.43 1.02 o 1 5 0 0.83 1.21 0.72 o 2 5 0 144.65 147.58 3.65 o 3 5 0 38.88 33.35 1.74 o 4 5 0 62.69 63.03 1.85 o 5 5 0 7.56 7.80 0.75 o 6 5 0 36.18 41.15 1.59 o 7 5 0 26.89 24.37 1.93 o 8 5 0 23.46 21.91 1.69 o 9 5 0 40.63 42.82 2.11 o 0 6 0 25.00 20.63 1.66 o 1 6 0 1.43 1.51 0.46 o 2 6 0 38.07 45.17 2.41 o 3 6 0 0.01 0.14 0.38 o 4 6 0 6.32 5.80 0.98 o -15 1 1 0.75 0.19 0.71 o -14 1 1 0.55 0.30 0.52 o -13 1 1 5.19 5.95 1.02 o -12 1 1 44.74 46.76 2.48 o -11 1 1 15.26 13.08 1.40 o -10 1 1 8.73 8.45 0.66 o -9 1 1 14.70 11.87 0.92 o -8 1 1 777.30 816.97 5.95 o -7 1 1 588.92 589.42 5.36 o -6 1 1 118.11 136.79 1.90 o -5 1 1 449.94 462.62 5.59 o -4 1 1 414.63 395.58 2.41 o -3 1 1 672.43 645.77 5.26 o -2 1 1 19.23 19.69 0.42 o -1 1 1 649.57 602.09 4.69 o 0 1 1 1260.00 1129.40 6.85 o 1 1 1 14808.41 13016.19 28.44 o 2 1 1 1188.68 1109.05 10.15 o 3 1 1 24.52 21.84 0.68 o 4 1 1 146.60 123.49 1.49 o 5 1 1 693.85 702.34 6.83 o 6 1 1 111.66 114.15 1.90 o 7 1 1 57.07 60.89 1.52 o 8 1 1 7.35 10.31 0.88 o 9 1 1 246.76 240.03 3.21 o 10 1 1 331.64 349.91 6.61 o 11 1 1 6.05 4.76 1.02 o 12 1 1 19.59 16.48 1.37 o 13 1 1 0.06 -0.34 0.43 o 14 1 1 29.79 25.55 1.20 o 15 1 1 1.78 1.47 0.76 o -15 2 1 1.00 1.49 0.51 o -14 2 1 0.00 -0.55 0.55 o -13 2 1 67.71 56.62 3.02 o -12 2 1 7.83 7.55 1.44 o -11 2 1 0.04 1.18 1.03 o -10 2 1 15.68 19.16 1.66 o -9 2 1 322.70 348.38 4.02 o -8 2 1 16.78 14.73 0.84 o -7 2 1 32.53 33.91 1.18 o -6 2 1 622.22 682.03 6.41 o -5 2 1 770.90 828.82 4.94 o -4 2 1 21.75 25.74 0.87 o -3 2 1 414.29 446.43 4.09 o -2 2 1 105.01 110.06 1.13 o -1 2 1 461.85 445.89 4.05 o 0 2 1 36.06 31.28 0.69 o 1 2 1 388.05 385.21 2.97 o 2 2 1 963.23 995.35 6.61 o 3 2 1 61.36 51.05 1.38 o 4 2 1 1084.95 1144.29 11.67 o 5 2 1 18.07 23.02 0.99 o 6 2 1 18.07 17.66 0.84 o 7 2 1 8.85 6.87 0.72 o 8 2 1 972.38 975.75 7.13 o 9 2 1 8.06 9.96 1.00 o 10 2 1 56.65 56.72 2.42 o 11 2 1 2.40 1.71 0.85 o 12 2 1 19.57 19.19 1.32 o 13 2 1 31.14 28.89 1.39 o 14 2 1 8.63 7.78 0.86 o -14 3 1 10.76 14.24 1.61 o -13 3 1 43.83 39.26 6.90 o -12 3 1 52.03 55.32 2.28 o -11 3 1 48.55 45.57 2.22 o -10 3 1 9.71 10.50 1.27 o -9 3 1 0.58 1.44 0.61 o -8 3 1 200.88 211.98 3.95 o -7 3 1 20.38 21.61 1.01 o -6 3 1 277.24 288.30 3.80 o -5 3 1 185.27 177.99 3.89 o -4 3 1 26.05 25.26 1.33 o -3 3 1 142.56 152.51 3.22 o -2 3 1 63.72 73.99 1.82 o -1 3 1 666.66 701.15 8.28 o 0 3 1 222.48 246.04 3.45 o 1 3 1 479.23 486.47 3.86 o 2 3 1 195.40 229.40 3.35 o 3 3 1 4.38 5.16 0.66 o 4 3 1 18.65 20.06 1.38 o 5 3 1 320.87 328.06 3.91 o 6 3 1 49.48 49.82 1.45 o 7 3 1 53.49 51.69 1.84 o 8 3 1 308.61 317.74 5.63 o 9 3 1 42.25 40.60 1.86 o 10 3 1 3.92 4.67 0.73 o 11 3 1 0.09 -0.10 0.70 o 12 3 1 60.23 54.22 2.83 o 13 3 1 4.27 4.00 0.70 o -12 4 1 37.20 36.79 1.91 o -11 4 1 8.12 4.01 0.80 o -10 4 1 14.91 11.71 1.44 o -9 4 1 10.72 6.38 1.14 o -8 4 1 0.01 0.99 0.65 o -7 4 1 137.97 139.96 4.04 o -6 4 1 45.12 40.29 2.25 o -5 4 1 338.91 362.57 5.79 o -4 4 1 29.21 28.97 1.28 o -3 4 1 346.64 353.83 4.72 o -2 4 1 45.05 47.40 1.46 o -1 4 1 6.91 8.97 0.74 o 0 4 1 3.71 4.77 0.55 o 1 4 1 0.57 0.63 0.40 o 2 4 1 38.51 40.60 1.26 o 3 4 1 225.54 233.68 2.85 o 4 4 1 22.45 25.89 1.26 o 5 4 1 292.63 306.53 4.53 o 6 4 1 2.70 2.55 0.92 o 7 4 1 67.26 67.39 2.68 o 8 4 1 16.11 11.75 1.13 o 9 4 1 33.63 31.64 2.37 o 10 4 1 8.35 8.97 1.10 o 11 4 1 0.03 1.17 0.48 o -10 5 1 0.01 1.40 0.59 o -9 5 1 176.14 166.23 9.46 o -8 5 1 0.00 0.33 0.44 o -7 5 1 1.54 0.29 0.39 o -6 5 1 2.62 2.54 0.79 o -5 5 1 198.87 193.71 4.12 o -4 5 1 0.00 0.23 0.55 o -3 5 1 48.56 48.53 1.87 o -2 5 1 7.41 9.95 1.07 o -1 5 1 18.84 17.18 1.38 o 0 5 1 24.20 22.25 1.56 o 1 5 1 2.80 1.09 0.79 o 2 5 1 46.63 45.21 2.37 o 3 5 1 2.27 1.84 0.58 o 4 5 1 23.68 25.44 1.36 o 5 5 1 32.02 25.94 1.50 o 6 5 1 14.21 12.81 1.02 o 7 5 1 2.83 1.21 0.50 o 8 5 1 4.73 3.58 0.80 o 9 5 1 17.44 13.50 1.09 o -4 6 1 14.32 11.91 1.47 o -3 6 1 17.63 15.67 1.85 o -2 6 1 145.22 152.16 3.36 o -1 6 1 1.23 0.24 0.56 o 0 6 1 6.40 8.32 0.89 o 1 6 1 0.01 0.10 0.40 o 2 6 1 3.45 3.65 1.01 o 3 6 1 0.70 -0.01 0.52 o -16 0 2 53.08 53.89 3.37 o -15 0 2 150.66 143.22 7.89 o -14 0 2 29.23 29.33 2.62 o -13 0 2 1.53 1.41 1.34 o -12 0 2 128.53 142.18 6.08 o -11 0 2 66.77 75.55 2.76 o -10 0 2 3.61 6.37 0.77 o -9 0 2 377.44 373.40 6.60 o -8 0 2 4.12 3.42 0.81 o -7 0 2 1871.65 1940.15 11.35 o -6 0 2 215.41 212.46 2.52 o -5 0 2 1358.18 1317.45 7.93 o -4 0 2 663.01 660.36 5.71 o -3 0 2 503.46 474.05 3.18 o -2 0 2 55.41 50.85 1.03 o -1 0 2 648.15 598.44 2.51 o 0 0 2 5297.72 5001.14 18.47 o 1 0 2 1849.25 1753.54 7.54 o 2 0 2 11843.58 10368.03 64.93 o 3 0 2 258.32 271.39 2.84 o 4 0 2 271.64 262.24 2.92 o 5 0 2 4.10 2.25 0.47 o 6 0 2 220.05 228.48 4.27 o 7 0 2 62.90 60.99 3.07 o 8 0 2 70.45 77.29 2.78 o 9 0 2 22.25 23.91 1.56 o 10 0 2 374.65 373.12 11.36 o 11 0 2 203.07 214.87 5.91 o 12 0 2 0.49 -0.11 0.59 o 13 0 2 27.60 23.58 1.42 o 14 0 2 25.88 21.06 2.10 o -16 1 2 85.47 84.79 2.84 o -15 1 2 9.72 10.41 1.03 o -14 1 2 0.35 0.84 0.61 o -13 1 2 101.61 111.45 3.62 o -12 1 2 78.69 78.45 3.15 o -11 1 2 32.82 34.01 1.87 o -10 1 2 0.04 0.48 0.51 o -9 1 2 240.09 237.49 3.50 o -8 1 2 665.06 660.22 5.43 o -7 1 2 96.96 97.77 1.55 o -6 1 2 850.95 894.25 8.45 o -5 1 2 311.70 324.03 3.51 o -4 1 2 2432.23 2324.48 11.98 o -3 1 2 379.34 367.98 3.08 o -2 1 2 37.80 36.83 0.81 o -1 1 2 2.60 0.09 0.13 o 0 1 2 740.83 701.57 4.97 o 1 1 2 11.81 13.37 0.41 o 2 1 2 781.69 803.78 8.67 o 3 1 2 2606.61 2605.88 12.36 o 4 1 2 249.26 254.41 2.61 o 5 1 2 219.01 234.86 2.75 o 6 1 2 0.65 0.37 0.32 o 7 1 2 122.04 120.94 2.84 o 8 1 2 34.75 30.85 1.21 o 9 1 2 436.58 440.47 4.80 o 10 1 2 22.26 21.62 1.66 o 11 1 2 130.80 140.34 3.86 o 12 1 2 1.46 0.88 0.52 o 13 1 2 10.92 10.55 0.84 o 14 1 2 1.23 1.98 0.52 o -15 2 2 4.46 4.73 0.59 o -14 2 2 16.19 16.28 1.22 o -13 2 2 26.17 20.18 1.34 o -12 2 2 78.16 78.62 3.10 o -11 2 2 14.05 16.50 1.25 o -10 2 2 11.93 16.47 1.15 o -9 2 2 19.88 20.43 0.91 o -8 2 2 29.99 33.70 1.35 o -7 2 2 91.00 85.68 2.01 o -6 2 2 691.37 741.78 5.68 o -5 2 2 19.98 26.77 1.15 o -4 2 2 9.71 9.38 0.66 o -3 2 2 23.54 28.19 0.69 o -2 2 2 33.75 30.35 0.82 o -1 2 2 375.83 362.78 2.33 o 0 2 2 470.74 504.14 4.77 o 1 2 2 5.90 5.86 0.44 o 2 2 2 479.87 468.27 3.60 o 3 2 2 197.59 217.34 3.24 o 4 2 2 6.19 4.84 0.57 o 5 2 2 81.53 74.82 1.95 o 6 2 2 1.31 1.80 0.44 o 7 2 2 346.52 361.77 5.50 o 8 2 2 75.77 71.61 1.95 o 9 2 2 92.96 95.40 2.86 o 10 2 2 98.69 94.22 2.77 o 11 2 2 90.60 90.46 2.89 o 12 2 2 0.94 1.84 0.56 o 13 2 2 0.42 0.62 0.66 o -14 3 2 10.97 6.93 1.36 o -13 3 2 43.95 48.17 3.26 o -12 3 2 15.78 10.65 1.15 o -11 3 2 18.60 16.15 1.43 o -10 3 2 221.34 213.40 3.94 o -9 3 2 34.50 32.31 1.60 o -8 3 2 101.59 111.50 2.68 o -7 3 2 130.96 143.68 2.60 o -6 3 2 183.54 183.71 2.87 o -5 3 2 178.79 185.79 4.03 o -4 3 2 18.02 13.64 0.99 o -3 3 2 333.76 322.15 4.16 o -2 3 2 4.24 3.37 0.42 o -1 3 2 16.24 12.99 0.79 o 0 3 2 211.27 233.68 3.80 o 1 3 2 29.15 23.17 1.05 o 2 3 2 148.52 171.64 2.96 o 3 3 2 337.28 352.16 5.29 o 4 3 2 638.82 664.63 8.52 o 5 3 2 344.45 342.17 5.14 o 6 3 2 61.31 63.21 1.77 o 7 3 2 35.18 33.80 1.76 o 8 3 2 19.64 18.07 1.47 o 9 3 2 311.57 320.41 6.20 o 10 3 2 10.76 8.05 1.04 o 11 3 2 6.72 7.16 0.82 o 12 3 2 22.17 24.82 2.27 o -12 4 2 7.75 7.57 0.82 o -11 4 2 10.16 11.58 1.11 o -10 4 2 71.33 74.69 3.09 o -9 4 2 9.88 11.85 1.49 o -8 4 2 82.21 83.02 3.09 o -7 4 2 0.38 -0.66 0.72 o -6 4 2 59.21 53.59 2.58 o -5 4 2 75.18 76.87 2.34 o -4 4 2 196.90 175.07 3.09 o -3 4 2 15.58 21.07 0.93 o -2 4 2 36.95 34.25 1.15 o -1 4 2 12.59 8.78 0.65 o 0 4 2 2.70 2.03 0.72 o 1 4 2 121.77 133.59 2.52 o 2 4 2 148.78 140.48 2.21 o 3 4 2 32.30 32.48 1.40 o 4 4 2 6.04 4.30 0.71 o 5 4 2 4.33 3.04 0.65 o 6 4 2 135.83 134.58 4.39 o 7 4 2 8.74 8.77 1.06 o 8 4 2 13.62 12.98 1.26 o 9 4 2 38.21 41.16 1.90 o 10 4 2 19.50 18.31 1.34 o 11 4 2 2.64 1.60 0.71 o -10 5 2 105.75 123.00 4.53 o -9 5 2 22.67 19.74 1.67 o -8 5 2 0.00 -0.03 0.68 o -7 5 2 1.95 1.43 0.76 o -6 5 2 54.99 52.11 3.28 o -5 5 2 42.15 39.48 1.89 o -4 5 2 176.08 197.55 3.95 o -3 5 2 115.76 113.46 3.09 o -2 5 2 256.08 269.68 6.50 o -1 5 2 36.28 31.88 1.79 o 0 5 2 23.40 24.93 1.55 o 1 5 2 0.73 0.40 0.56 o 2 5 2 7.14 6.17 0.67 o 3 5 2 13.93 13.75 0.98 o 4 5 2 5.40 6.23 0.71 o 5 5 2 58.22 62.03 2.42 o 6 5 2 38.42 38.19 1.31 o 7 5 2 0.24 -0.41 0.41 o 8 5 2 7.79 7.82 1.33 o -4 6 2 25.52 27.99 2.29 o -3 6 2 4.12 2.64 0.95 o -2 6 2 12.19 13.79 1.42 o -1 6 2 8.36 6.56 1.01 o 0 6 2 8.21 8.22 1.12 o 1 6 2 141.24 156.33 4.57 o 2 6 2 0.42 1.78 0.87 o 3 6 2 2.81 3.31 0.82 o -16 1 3 12.80 11.94 0.99 o -15 1 3 23.67 22.32 1.36 o -14 1 3 114.91 112.55 4.34 o -13 1 3 4.80 3.64 0.83 o -12 1 3 1.67 -0.18 0.72 o -11 1 3 0.07 -0.46 0.46 o -10 1 3 7.02 3.66 0.45 o -9 1 3 5.75 4.54 0.60 o -8 1 3 31.25 28.05 0.86 o -7 1 3 0.35 -0.10 0.27 o -6 1 3 0.33 0.12 0.32 o -5 1 3 323.25 334.69 2.50 o -4 1 3 456.62 427.05 2.75 o -3 1 3 150.71 144.12 1.55 o -2 1 3 1.86 1.64 0.20 o -1 1 3 0.14 -0.09 0.13 o 0 1 3 23.68 30.70 0.52 o 1 1 3 149.72 144.48 1.55 o 2 1 3 163.06 170.14 3.45 o 3 1 3 1118.57 1157.21 6.61 o 4 1 3 36.67 31.95 0.95 o 5 1 3 13.20 15.71 0.81 o 6 1 3 1.39 1.78 0.36 o 7 1 3 19.61 18.10 0.88 o 8 1 3 43.65 43.98 1.69 o 9 1 3 2.89 2.50 0.80 o 10 1 3 94.02 101.81 3.37 o 11 1 3 271.10 275.16 4.70 o 12 1 3 93.88 90.48 2.39 o 13 1 3 9.65 7.90 0.68 o -15 2 3 182.44 181.92 4.70 o -14 2 3 168.96 168.30 7.22 o -13 2 3 78.20 64.09 2.68 o -12 2 3 31.09 29.08 1.55 o -11 2 3 5.08 4.23 0.66 o -10 2 3 0.45 0.48 0.50 o -9 2 3 407.01 422.46 4.53 o -8 2 3 103.52 107.65 2.39 o -7 2 3 383.33 412.69 5.03 o -6 2 3 505.93 519.84 4.37 o -5 2 3 1662.06 1674.92 8.80 o -4 2 3 386.87 417.08 3.11 o -3 2 3 477.34 482.73 4.71 o -2 2 3 445.28 458.14 3.10 o -1 2 3 62.85 57.55 1.00 o 0 2 3 212.76 194.23 2.40 o 1 2 3 582.45 600.27 6.21 o 2 2 3 38.18 48.89 1.55 o 3 2 3 526.92 534.78 5.27 o 4 2 3 1290.61 1385.58 21.93 o 5 2 3 173.16 164.25 3.44 o 6 2 3 180.49 186.73 2.75 o 7 2 3 34.71 31.07 1.14 o 8 2 3 211.32 207.22 4.27 o 9 2 3 0.63 0.78 0.61 o 10 2 3 558.29 569.77 7.32 o 11 2 3 5.25 2.45 0.81 o 12 2 3 19.14 15.43 1.16 o 13 2 3 3.35 4.94 0.79 o -14 3 3 0.05 -0.46 1.48 o -13 3 3 0.57 2.41 0.66 o -12 3 3 0.63 -0.84 0.84 o -11 3 3 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