#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/90/2019008.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_2019008_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 108.110 _cell_angle_gamma 90.000 _cell_length_a 14.9937 _cell_length_b 5.0837 _cell_length_c 11.4485 _exptl_crystal_F_000 340.00 _reflns_d_resolution_high 0.8022 _[local]_cod_data_source_file uk3066IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' (II) C6H2O_twin1_hklf4 in P2(1)/c ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 138.51 _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 10.93 10.11 1.61 o 2 0 0 623.28 545.33 108.27 o 3 0 0 0.20 2.19 1.98 o 4 0 0 1335.13 1356.63 46.37 o 5 0 0 4290.83 4099.77 125.61 o 6 0 0 229.69 210.65 13.90 o 7 0 0 0.09 2.53 4.38 o 8 0 0 329.57 306.76 12.79 o 9 0 0 831.11 781.36 57.52 o 10 0 0 1367.77 1278.57 170.18 o 11 0 0 68.03 70.99 10.78 o 12 0 0 2.48 -0.09 3.76 o 13 0 0 94.05 101.79 16.98 o 14 0 0 1.45 1.34 4.20 o 15 0 0 43.70 40.67 11.06 o 16 0 0 0.23 -2.86 3.35 o 17 0 0 4.97 2.92 2.33 o 1 1 0 7.90 3.40 1.60 o 2 1 0 329.47 318.98 27.74 o 3 1 0 3125.47 3290.30 129.06 o 4 1 0 4839.19 5071.66 70.89 o 5 1 0 644.28 617.51 14.17 o 6 1 0 75.08 73.29 3.64 o 7 1 0 267.91 275.20 8.83 o 8 1 0 930.63 893.78 29.21 o 9 1 0 66.18 49.98 4.78 o 10 1 0 93.03 77.94 7.00 o 11 1 0 0.05 2.01 2.34 o 12 1 0 4.04 4.47 2.38 o 13 1 0 6.25 5.93 2.54 o 14 1 0 61.04 59.46 2.86 o 15 1 0 9.31 10.71 2.57 o 16 1 0 0.43 -0.46 2.46 o 17 1 0 6.40 8.05 3.09 o 0 2 0 42.01 44.07 10.85 o 1 2 0 3312.60 4000.23 302.03 o 2 2 0 39.62 30.94 4.33 o 3 2 0 307.00 352.15 21.27 o 4 2 0 315.77 357.11 22.27 o 5 2 0 62.31 58.86 4.79 o 6 2 0 22.37 16.26 4.47 o 7 2 0 232.47 226.62 7.29 o 8 2 0 609.47 576.42 25.00 o 9 2 0 91.61 84.58 7.21 o 10 2 0 0.09 -1.45 2.28 o 11 2 0 47.93 49.88 4.10 o 12 2 0 50.69 51.19 3.09 o 13 2 0 33.96 36.96 2.99 o 14 2 0 5.60 4.77 2.55 o 15 2 0 0.00 -0.65 2.67 o 16 2 0 0.02 2.42 1.89 o 1 3 0 223.16 225.98 37.92 o 2 3 0 2.91 0.52 3.51 o 3 3 0 8.03 3.51 3.96 o 4 3 0 279.23 245.84 14.74 o 5 3 0 161.43 145.85 9.05 o 6 3 0 28.86 22.46 3.82 o 7 3 0 18.46 15.13 2.43 o 8 3 0 114.75 112.73 7.35 o 9 3 0 141.38 169.44 7.95 o 10 3 0 22.46 23.32 5.19 o 11 3 0 90.96 101.19 3.04 o 12 3 0 32.71 38.36 2.94 o 13 3 0 1.77 4.01 3.20 o 14 3 0 7.54 7.09 2.61 o 15 3 0 59.77 60.45 13.66 o 0 4 0 32.30 13.85 6.75 o 1 4 0 17.86 10.35 4.64 o 2 4 0 132.41 157.94 5.96 o 3 4 0 13.39 16.89 5.63 o 4 4 0 11.02 8.32 3.94 o 5 4 0 46.08 50.63 13.04 o 6 4 0 151.44 145.99 12.94 o 7 4 0 188.80 204.95 12.40 o 8 4 0 10.70 13.74 2.78 o 9 4 0 17.24 18.30 3.63 o 10 4 0 31.74 35.82 4.36 o 11 4 0 69.59 69.19 8.30 o 12 4 0 14.51 13.64 1.91 o 13 4 0 16.34 18.52 3.16 o 1 5 0 2.24 6.27 4.05 o 2 5 0 66.81 70.95 6.41 o 3 5 0 101.67 117.94 4.43 o 4 5 0 14.76 13.83 3.85 o 5 5 0 19.22 16.32 5.71 o 7 5 0 7.95 7.48 5.23 o 8 5 0 30.31 38.37 3.26 o 9 5 0 30.92 47.29 9.38 o 10 5 0 31.19 46.84 3.27 o 0 6 0 35.59 26.25 3.37 o 1 6 0 7.59 17.90 3.20 o -17 1 1 11.96 10.06 2.06 o -16 1 1 4.28 3.44 2.27 o -15 1 1 6.91 4.86 2.64 o -14 1 1 1.36 -1.55 2.45 o -13 1 1 0.58 3.40 2.51 o -12 1 1 286.73 301.03 21.76 o -11 1 1 344.57 350.20 18.68 o -10 1 1 13.22 0.79 4.39 o -9 1 1 31.15 28.31 4.24 o -8 1 1 1.24 -1.69 3.21 o -7 1 1 636.04 565.81 38.70 o -6 1 1 93.90 86.73 3.25 o -5 1 1 345.72 342.87 16.88 o -4 1 1 55.31 54.90 4.05 o -3 1 1 1076.20 1041.80 124.92 o -2 1 1 19184.49 16013.52 2064.90 o -1 1 1 1135.49 1227.27 193.53 o 0 1 1 1103.98 916.44 38.07 o 1 1 1 0.01 0.73 1.58 o 2 1 1 52.58 53.74 2.71 o 3 1 1 1128.21 1103.80 14.92 o 4 1 1 17.29 11.11 2.12 o 5 1 1 448.84 440.60 13.52 o 6 1 1 82.12 98.48 3.43 o 7 1 1 777.04 771.97 21.20 o 8 1 1 685.50 706.24 20.54 o 9 1 1 12.33 4.53 4.41 o 10 1 1 39.59 36.69 2.11 o 11 1 1 6.77 7.58 2.11 o 12 1 1 0.32 -1.17 2.37 o 13 1 1 36.97 33.48 3.12 o 14 1 1 0.76 0.55 1.19 o 15 1 1 1.05 0.15 1.19 o 16 1 1 2.68 2.91 2.19 o 17 1 1 17.72 11.71 3.19 o -17 2 1 9.08 10.58 2.21 o -16 2 1 5.60 7.24 2.30 o -15 2 1 20.18 20.61 2.52 o -14 2 1 1.59 2.01 2.64 o -13 2 1 8.22 8.13 2.84 o -12 2 1 23.12 20.04 4.04 o -11 2 1 1.43 1.33 2.47 o -10 2 1 822.96 826.03 26.87 o -9 2 1 9.24 11.22 2.68 o -8 2 1 59.89 45.15 5.38 o -7 2 1 2.25 -0.38 4.36 o -6 2 1 374.04 369.42 21.63 o -5 2 1 938.88 937.94 85.44 o -4 2 1 33.20 39.51 3.43 o -3 2 1 862.70 929.35 61.11 o -2 2 1 490.41 607.22 39.40 o -1 2 1 18.90 15.90 3.31 o 0 2 1 415.83 433.70 30.85 o 1 2 1 116.02 107.83 14.41 o 2 2 1 282.63 322.66 23.21 o 3 2 1 183.93 206.91 11.73 o 4 2 1 222.17 260.41 16.86 o 5 2 1 692.89 785.02 24.17 o 6 2 1 546.21 585.74 22.54 o 7 2 1 85.15 79.54 7.69 o 8 2 1 62.96 56.96 5.15 o 9 2 1 185.94 198.44 8.63 o 10 2 1 83.72 90.50 3.81 o 11 2 1 2.29 2.92 2.72 o 12 2 1 6.25 5.66 3.25 o 13 2 1 0.04 1.26 2.82 o 14 2 1 42.86 41.09 3.17 o 15 2 1 3.74 5.74 1.99 o 16 2 1 7.34 6.24 2.53 o -15 3 1 31.78 36.74 3.50 o -14 3 1 14.59 13.55 2.77 o -13 3 1 0.27 0.73 3.03 o -12 3 1 5.79 9.24 2.95 o -11 3 1 35.69 35.22 3.29 o -10 3 1 243.64 295.82 14.96 o -9 3 1 0.15 2.76 3.78 o -8 3 1 133.28 124.55 7.93 o -7 3 1 59.18 58.04 5.88 o -6 3 1 214.69 214.60 15.03 o -5 3 1 0.03 -3.79 3.79 o -4 3 1 1.67 4.44 3.83 o -3 3 1 290.95 390.54 28.73 o -2 3 1 286.57 257.75 64.03 o 1 3 1 217.55 257.34 25.10 o 2 3 1 42.51 46.34 4.69 o 3 3 1 134.83 146.52 15.13 o 4 3 1 11.03 9.11 3.55 o 5 3 1 62.17 51.57 4.65 o 6 3 1 260.73 251.72 12.90 o 7 3 1 18.48 16.22 2.58 o 8 3 1 145.00 158.82 10.48 o 9 3 1 14.34 13.03 3.15 o 10 3 1 0.16 -0.49 2.93 o 11 3 1 39.60 42.71 3.01 o 12 3 1 2.60 2.28 2.80 o 13 3 1 48.60 54.02 3.77 o 14 3 1 8.90 10.79 2.82 o 15 3 1 3.18 2.27 1.64 o -14 4 1 1.37 -0.28 1.57 o -13 4 1 0.01 2.77 2.65 o -12 4 1 9.56 11.61 2.29 o -11 4 1 42.87 54.84 6.90 o -10 4 1 23.18 18.22 3.43 o -9 4 1 22.90 19.44 3.23 o -8 4 1 41.93 35.59 7.36 o -7 4 1 91.75 105.26 6.72 o -6 4 1 207.21 248.47 8.24 o -5 4 1 19.19 22.21 6.81 o -4 4 1 139.47 152.22 6.23 o -3 4 1 66.60 83.27 9.27 o -2 4 1 6.06 10.26 5.55 o -1 4 1 2.31 4.54 3.57 o 0 4 1 0.89 -1.96 2.74 o 1 4 1 0.00 2.11 3.26 o 2 4 1 242.55 265.91 16.42 o 3 4 1 103.28 110.04 10.04 o 4 4 1 181.90 190.81 14.65 o 5 4 1 146.24 162.78 20.39 o 6 4 1 76.93 72.73 7.05 o 7 4 1 185.07 196.27 26.78 o 8 4 1 2.29 2.85 2.47 o 9 4 1 13.72 10.03 2.37 o 10 4 1 1.78 1.47 2.30 o 11 4 1 5.85 5.64 2.00 o 12 4 1 9.32 7.35 1.84 o 13 4 1 24.30 24.83 10.03 o -10 5 1 7.87 13.02 2.55 o -9 5 1 1.10 -1.41 2.27 o -8 5 1 1.16 1.66 3.31 o -7 5 1 20.55 26.86 5.87 o -6 5 1 2.44 0.02 4.08 o -5 5 1 19.65 24.17 4.35 o -4 5 1 0.11 -2.88 6.19 o -3 5 1 40.92 36.02 6.57 o -2 5 1 6.98 2.50 3.33 o -1 5 1 32.82 31.72 4.08 o 0 5 1 11.60 13.34 4.02 o 1 5 1 18.26 17.41 4.12 o 2 5 1 15.37 14.25 3.07 o 3 5 1 22.75 16.45 5.21 o 4 5 1 33.69 20.62 3.51 o 5 5 1 96.12 70.66 4.85 o 6 5 1 1.19 1.72 4.11 o 7 5 1 0.07 3.00 2.26 o 8 5 1 3.38 4.15 2.09 o 9 5 1 96.62 85.03 16.58 o -3 6 1 3.27 -0.98 3.45 o -2 6 1 0.19 -1.20 3.52 o -1 6 1 1.05 4.46 3.58 o 0 6 1 1.59 19.03 3.68 o 1 6 1 85.37 89.25 3.90 o 2 6 1 6.59 6.08 3.14 o -18 0 2 24.64 19.43 9.17 o -17 0 2 0.18 1.42 2.43 o -16 0 2 15.53 9.96 4.71 o -15 0 2 2.97 5.17 3.29 o -14 0 2 170.11 169.21 36.99 o -13 0 2 455.23 469.94 91.81 o -12 0 2 31.38 20.17 3.76 o -11 0 2 18.59 15.08 2.85 o -10 0 2 112.07 75.03 5.17 o -9 0 2 31.25 27.47 3.31 o -8 0 2 130.13 113.10 11.36 o -7 0 2 152.18 122.98 8.40 o -6 0 2 80.77 80.53 5.81 o -5 0 2 294.31 307.66 13.51 o -4 0 2 15563.13 16192.85 201.42 o -2 0 2 5018.42 5434.44 747.57 o -1 0 2 2032.21 1660.52 229.46 o 0 0 2 17.41 9.28 1.89 o 1 0 2 340.46 351.96 80.55 o 2 0 2 121.18 109.61 3.26 o 3 0 2 1080.50 1098.39 25.28 o 4 0 2 1174.52 1198.32 32.67 o 5 0 2 401.51 392.38 12.20 o 6 0 2 1610.09 1684.21 68.59 o 7 0 2 82.92 81.36 4.17 o 8 0 2 325.97 302.86 30.12 o 9 0 2 80.53 66.55 6.29 o 10 0 2 0.00 0.67 1.99 o 11 0 2 93.81 111.40 15.76 o 12 0 2 61.81 71.04 7.39 o 13 0 2 0.65 -0.39 3.61 o 14 0 2 34.06 31.12 5.88 o 15 0 2 83.82 72.10 11.64 o 16 0 2 33.63 36.77 6.67 o -18 1 2 0.13 -1.26 2.01 o -17 1 2 5.32 5.33 1.78 o -16 1 2 0.67 -2.45 2.45 o -15 1 2 5.03 4.30 2.51 o -14 1 2 84.53 91.70 7.64 o -13 1 2 16.34 14.79 2.21 o -12 1 2 341.38 309.56 17.60 o -11 1 2 0.04 1.42 2.59 o -9 1 2 0.02 -1.38 3.00 o -8 1 2 62.45 52.14 2.93 o -7 1 2 136.21 129.82 7.07 o -6 1 2 885.40 924.31 49.98 o -5 1 2 2152.42 2257.77 146.80 o -4 1 2 953.94 1086.35 71.83 o -3 1 2 38.52 43.27 5.02 o -2 1 2 650.26 683.52 45.72 o 0 1 2 3.63 0.17 1.76 o 1 1 2 5.17 6.06 2.09 o 2 1 2 1117.46 1166.69 21.77 o 3 1 2 1869.67 1906.60 31.10 o 4 1 2 195.55 204.44 12.94 o 5 1 2 1129.49 1210.39 48.50 o 6 1 2 169.50 172.31 8.55 o 7 1 2 303.78 294.32 12.51 o 8 1 2 468.06 480.07 20.00 o 9 1 2 4.33 3.20 1.81 o 10 1 2 2.98 4.66 2.14 o 11 1 2 6.57 5.73 2.15 o 12 1 2 85.27 83.41 3.86 o 13 1 2 33.17 33.43 2.29 o 14 1 2 0.65 0.80 2.38 o 15 1 2 19.85 22.15 2.53 o 16 1 2 37.43 36.82 4.52 o -17 2 2 0.09 -1.49 1.85 o -16 2 2 1.31 1.90 2.31 o -15 2 2 0.96 2.32 2.46 o -14 2 2 62.73 64.41 2.88 o -13 2 2 123.02 119.38 3.13 o -12 2 2 102.74 100.74 4.97 o -11 2 2 10.87 7.25 2.31 o -10 2 2 279.77 279.08 12.00 o -9 2 2 99.59 79.78 6.25 o -8 2 2 51.75 34.91 3.52 o -7 2 2 32.19 25.19 3.40 o -6 2 2 48.07 40.30 3.10 o -5 2 2 169.81 208.75 14.67 o -4 2 2 680.91 813.18 41.48 o -3 2 2 34.99 43.35 4.68 o -2 2 2 255.83 277.86 14.53 o -1 2 2 650.70 683.38 26.48 o 0 2 2 7.52 3.76 1.68 o 1 2 2 82.85 85.90 5.12 o 2 2 2 4.40 4.08 2.78 o 3 2 2 2.18 1.00 2.96 o 4 2 2 12.24 14.39 2.82 o 5 2 2 664.82 690.98 9.87 o 6 2 2 61.26 50.87 4.95 o 7 2 2 45.03 39.73 5.08 o 8 2 2 3.86 1.09 2.10 o 9 2 2 19.08 22.78 2.39 o 10 2 2 2.37 7.80 2.73 o 11 2 2 15.53 14.53 2.97 o 12 2 2 43.70 43.65 3.04 o 13 2 2 16.28 14.40 2.42 o 14 2 2 1.91 3.09 1.94 o 15 2 2 12.44 12.85 2.53 o -16 3 2 3.11 5.82 3.04 o -15 3 2 12.75 16.71 2.90 o -14 3 2 4.13 3.92 2.72 o -13 3 2 3.05 2.81 2.76 o -12 3 2 233.07 266.25 17.38 o -11 3 2 0.11 0.89 3.01 o -10 3 2 77.58 88.72 8.65 o -9 3 2 27.04 23.60 3.79 o -8 3 2 0.64 -3.06 3.43 o -7 3 2 620.68 641.08 32.76 o -6 3 2 202.34 197.67 10.21 o -5 3 2 384.47 440.57 25.32 o -4 3 2 230.49 272.84 23.03 o -3 3 2 23.87 17.30 4.02 o -2 3 2 163.63 163.77 39.13 o -1 3 2 6.38 13.75 7.40 o 0 3 2 26.10 38.48 9.97 o 1 3 2 118.67 124.64 4.97 o 2 3 2 239.86 250.09 9.22 o 3 3 2 0.75 -1.37 5.19 o 4 3 2 213.21 211.33 14.37 o 5 3 2 303.11 281.04 20.13 o 6 3 2 169.65 174.08 16.09 o 7 3 2 47.49 52.46 3.59 o 8 3 2 5.69 2.71 2.55 o 9 3 2 134.39 150.85 10.69 o 10 3 2 67.43 73.94 4.63 o 11 3 2 5.81 8.68 3.03 o 12 3 2 6.60 4.84 3.18 o 13 3 2 40.38 50.95 9.21 o 14 3 2 0.36 1.45 2.00 o -14 4 2 3.89 6.57 2.15 o -13 4 2 8.26 9.70 5.06 o -12 4 2 16.37 23.40 2.93 o -11 4 2 18.94 20.40 4.73 o -10 4 2 1.06 3.05 3.47 o -9 4 2 36.93 39.20 4.85 o -8 4 2 75.56 81.94 4.16 o -7 4 2 0.96 -3.13 4.46 o -6 4 2 4.95 4.39 5.11 o -5 4 2 34.68 39.61 6.90 o -4 4 2 103.26 103.76 6.98 o -3 4 2 111.57 118.22 14.07 o -2 4 2 1.71 2.53 3.81 o -1 4 2 15.86 7.08 3.15 o 0 4 2 17.95 5.80 7.01 o 1 4 2 37.59 31.08 6.08 o 2 4 2 8.60 4.03 3.32 o 3 4 2 99.65 83.46 8.44 o 4 4 2 79.52 66.61 6.71 o 5 4 2 41.82 30.37 3.44 o 6 4 2 0.01 -2.08 2.96 o 7 4 2 45.06 44.46 4.12 o 8 4 2 3.62 0.84 2.16 o 9 4 2 44.09 50.21 4.18 o 10 4 2 11.71 11.98 2.05 o 11 4 2 21.40 25.61 6.54 o 12 4 2 0.05 -0.22 1.75 o -11 5 2 9.04 12.94 3.02 o -10 5 2 0.76 0.62 2.16 o -9 5 2 10.31 11.49 3.28 o -8 5 2 43.62 67.09 5.85 o -7 5 2 12.10 10.63 4.17 o -6 5 2 7.01 11.51 4.23 o -5 5 2 22.20 32.71 6.28 o -4 5 2 0.35 -0.81 6.28 o -3 5 2 8.71 6.26 5.97 o -2 5 2 30.93 38.59 6.36 o -1 5 2 23.89 32.74 6.36 o 0 5 2 23.59 46.10 6.35 o 1 5 2 260.13 302.96 20.78 o 2 5 2 0.01 -0.03 3.53 o 3 5 2 92.51 97.62 6.86 o 4 5 2 62.72 54.86 5.07 o 5 5 2 80.75 60.69 3.57 o 6 5 2 1.06 -0.48 3.03 o 7 5 2 6.03 3.71 2.84 o 8 5 2 21.18 15.51 3.34 o 9 5 2 10.43 12.09 4.31 o -4 6 2 1.20 1.29 3.14 o -3 6 2 130.75 155.42 4.31 o -2 6 2 2.67 7.27 3.93 o -1 6 2 0.23 10.32 3.64 o 0 6 2 23.25 23.30 3.75 o 1 6 2 0.99 3.61 3.46 o 2 6 2 15.07 13.40 3.22 o -18 1 3 9.03 10.72 5.16 o -17 1 3 9.67 10.47 1.82 o -16 1 3 60.64 55.55 5.09 o -15 1 3 294.97 292.81 24.74 o -14 1 3 97.24 95.00 9.71 o -13 1 3 0.05 0.60 2.81 o -12 1 3 31.65 17.80 2.58 o -11 1 3 19.07 13.78 2.07 o -10 1 3 7.87 3.49 3.85 o -9 1 3 0.37 2.07 2.86 o -8 1 3 3.74 2.45 2.89 o -7 1 3 43.66 33.75 2.71 o -6 1 3 1549.45 1675.56 105.74 o -5 1 3 227.78 257.03 16.59 o -4 1 3 129.47 125.51 12.84 o -2 1 3 3.91 2.86 1.81 o -1 1 3 0.79 0.64 2.02 o 0 1 3 3.61 2.40 2.00 o 1 1 3 253.61 237.39 11.48 o 2 1 3 345.84 321.91 9.37 o 3 1 3 334.96 333.35 14.02 o 4 1 3 4.27 2.88 3.26 o 5 1 3 1.06 4.99 3.71 o 6 1 3 9.29 6.64 3.66 o 7 1 3 23.39 14.03 3.36 o 8 1 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