#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:33:27 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181067 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/47/2214779.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_2214779_Fobs loop_ _publ_author_name 'Jones, Nigel A.' 'Jenkinson, Sarah F.' 'Curran, Louise A.' 'Watkin, David J.' 'Fleet, George W. J.' _publ_section_title ; 2,3-Di-C-methyl-D-allono-1,4-lactone ; _journal_coeditor_code LH2443 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3415 _journal_volume 63 _journal_year 2007 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _audit_creation_date 07-06-05 _audit_creation_method CRYSTALS _cell_angle_alpha 90 _cell_angle_beta 94.996(2) _cell_angle_gamma 90 _cell_length_a 6.1387(2) _cell_length_b 7.4088(3) _cell_length_c 10.8142(3) _cod_data_source_file lh2443Isup2.hkl _cod_data_source_block I loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status 2 0 0 32.30 5.35 2.50 o 3 0 0 632.80 598.13 20.80 o 4 0 0 966.60 942.13 30.90 o 5 0 0 221.70 239.77 7.40 o 6 0 0 14.20 15.68 2.00 o 7 0 0 87.70 85.49 5.70 o 2 1 0 6288.45 6721.90 239.41 o 3 1 0 2796.05 2838.93 85.07 o 4 1 0 457.55 439.00 13.92 o 5 1 0 2875.05 2870.79 78.70 o 6 1 0 472.70 449.12 19.06 o 7 1 0 3.30 1.27 4.49 o 0 2 0 928.60 993.67 38.42 o 1 2 0 3835.55 4111.70 116.17 o 2 2 0 2094.90 2038.73 60.86 o 3 2 0 4669.75 4735.12 133.65 o 4 2 0 1623.95 1675.02 57.05 o 5 2 0 261.90 287.11 9.46 o 6 2 0 632.90 586.96 28.80 o 7 2 0 255.50 243.61 19.00 o 1 3 0 1212.50 1254.48 35.00 o 2 3 0 3437.65 3384.14 103.41 o 3 3 0 2151.55 2117.41 62.66 o 4 3 0 1125.40 1131.22 35.83 o 5 3 0 632.70 677.17 31.21 o 6 3 0 69.95 78.53 5.51 o 7 3 0 14.10 23.88 4.77 o 0 4 0 4300.60 4310.52 143.67 o 1 4 0 361.15 290.99 9.50 o 2 4 0 49.20 37.00 2.45 o 3 4 0 469.75 467.09 13.28 o 4 4 0 68.60 89.05 3.59 o 5 4 0 81.10 90.74 4.40 o 6 4 0 164.85 153.37 12.08 o 7 4 0 -0.40 0.67 6.87 o 1 5 0 514.80 523.35 13.58 o 2 5 0 191.05 204.16 5.90 o 3 5 0 4283.55 4217.21 135.37 o 4 5 0 568.40 636.02 22.38 o 5 5 0 278.55 291.64 15.73 o 6 5 0 86.70 103.15 8.90 o 0 6 0 942.40 933.84 29.30 o 1 6 0 280.15 261.92 12.25 o 2 6 0 368.25 356.02 11.42 o 3 6 0 209.95 202.95 7.76 o 4 6 0 461.20 449.06 17.69 o 5 6 0 152.25 142.97 10.56 o 6 6 0 64.50 81.63 9.20 o 1 7 0 673.15 684.61 32.65 o 2 7 0 967.45 953.18 54.05 o 3 7 0 171.90 182.24 7.62 o 4 7 0 49.60 60.84 4.67 o 5 7 0 13.60 8.92 5.82 o 0 8 0 490.30 492.89 20.70 o 1 8 0 814.90 832.87 26.20 o 2 8 0 581.20 603.97 20.90 o 3 8 0 530.80 530.09 34.12 o 4 8 0 7.90 10.36 3.98 o 1 9 0 32.60 32.81 4.60 o 2 9 0 399.60 391.11 22.00 o -7 0 1 256.10 251.36 17.00 o -6 0 1 5.70 4.38 2.10 o -5 0 1 39.80 49.28 2.60 o -4 0 1 6.60 6.72 1.30 o -3 0 1 3776.50 3676.69 121.80 o -2 0 1 6368.60 6783.31 327.70 o 2 0 1 1675.30 1816.13 81.60 o 4 0 1 6090.10 6141.36 242.30 o 5 0 1 65.50 70.86 3.30 o 6 0 1 701.80 690.81 25.40 o 7 0 1 0.80 1.20 3.22 o -7 1 1 63.35 63.96 4.80 o -6 1 1 79.45 87.57 4.10 o -5 1 1 1339.70 1278.63 41.10 o -4 1 1 629.55 682.29 16.58 o -3 1 1 7228.50 7657.11 247.68 o 2 1 1 2107.55 2230.06 82.08 o 3 1 1 573.20 540.71 20.40 o 4 1 1 997.60 981.24 34.01 o 5 1 1 85.45 88.00 4.67 o 6 1 1 63.55 75.38 3.90 o 7 1 1 151.90 142.56 12.22 o -7 2 1 320.60 336.34 30.42 o -6 2 1 413.30 434.13 16.81 o -5 2 1 1371.65 1438.31 44.65 o -4 2 1 833.65 740.39 22.23 o -3 2 1 3485.05 3543.92 97.76 o -2 2 1 11352.70 12182.47 505.70 o -1 2 1 1601.15 1708.61 49.34 o 0 2 1 2256.30 2363.02 56.02 o 1 2 1 1735.65 1755.72 56.95 o 3 2 1 452.40 454.26 13.45 o 4 2 1 218.60 213.61 8.44 o 5 2 1 177.90 195.64 7.30 o 6 2 1 619.05 601.10 31.97 o 7 2 1 5.75 3.00 3.58 o -7 3 1 216.95 200.31 16.69 o -6 3 1 124.15 162.78 7.06 o -5 3 1 1461.65 1524.46 48.64 o -4 3 1 711.65 695.74 21.15 o -3 3 1 1312.00 1201.75 37.75 o -2 3 1 1667.70 1627.22 50.29 o -1 3 1 6192.60 6469.84 161.63 o 0 3 1 2569.00 2658.80 63.78 o 1 3 1 9493.70 10023.41 510.10 o 2 3 1 3569.35 3598.03 107.55 o 3 3 1 181.80 200.30 5.12 o 4 3 1 93.25 99.69 5.01 o 5 3 1 200.20 198.97 11.45 o 6 3 1 37.65 34.40 3.91 o 7 3 1 468.55 453.76 29.32 o -7 4 1 336.40 364.65 23.46 o -6 4 1 996.80 949.43 69.75 o -5 4 1 327.35 287.54 14.10 o -4 4 1 469.90 411.92 15.62 o -3 4 1 825.80 865.72 22.51 o -2 4 1 605.90 593.72 17.05 o -1 4 1 67.25 74.35 2.47 o 0 4 1 745.45 710.94 18.06 o 1 4 1 878.30 880.24 21.49 o 2 4 1 1560.15 1601.43 41.96 o 3 4 1 247.10 232.81 7.45 o 4 4 1 700.90 719.74 24.83 o 5 4 1 56.65 70.00 5.76 o 6 4 1 11.10 21.80 3.20 o 7 4 1 46.00 37.20 7.50 o -6 5 1 15.90 17.94 4.40 o -5 5 1 263.70 244.60 14.16 o -4 5 1 1443.40 1389.89 51.46 o -3 5 1 416.95 453.55 13.06 o -2 5 1 2901.05 2941.52 74.70 o -1 5 1 439.80 441.89 14.20 o 0 5 1 509.10 481.18 12.32 o 1 5 1 2181.00 2160.76 53.71 o 2 5 1 2392.15 2369.32 61.27 o 3 5 1 569.50 565.88 16.34 o 4 5 1 453.10 479.52 17.75 o 5 5 1 250.95 246.17 13.40 o 6 5 1 23.10 38.43 5.20 o -6 6 1 57.70 59.77 8.10 o -5 6 1 411.35 380.25 24.62 o -4 6 1 160.70 175.16 7.77 o -3 6 1 1805.95 1782.04 55.38 o -2 6 1 615.60 619.81 19.13 o -1 6 1 1065.10 1040.22 36.84 o 0 6 1 657.65 640.93 24.80 o 1 6 1 801.00 769.29 32.45 o 2 6 1 349.90 330.52 10.97 o 3 6 1 140.80 154.35 6.07 o 4 6 1 313.15 318.30 12.50 o 5 6 1 74.75 81.31 7.10 o 6 6 1 100.60 108.46 11.10 o -5 7 1 29.15 42.68 5.80 o -4 7 1 75.30 81.10 5.35 o -3 7 1 609.40 626.82 24.69 o -2 7 1 113.00 116.72 6.83 o -1 7 1 1367.65 1335.28 69.39 o 0 7 1 580.90 600.76 15.20 o 1 7 1 1318.40 1328.04 61.08 o 2 7 1 483.00 486.56 23.87 o 3 7 1 43.60 47.31 3.79 o 4 7 1 6.35 1.45 2.97 o 5 7 1 69.10 70.59 8.48 o -4 8 1 323.50 311.49 21.72 o -3 8 1 9.70 9.10 3.20 o -2 8 1 497.10 479.16 19.90 o -1 8 1 289.50 295.05 9.30 o 0 8 1 618.80 603.91 18.40 o 1 8 1 106.00 114.79 4.80 o 2 8 1 871.90 917.44 32.10 o 3 8 1 41.10 44.50 5.55 o 4 8 1 384.20 367.99 29.53 o -2 9 1 86.10 89.58 7.20 o -1 9 1 74.30 80.36 6.80 o 0 9 1 212.60 225.76 12.60 o 1 9 1 44.20 44.66 4.60 o 2 9 1 235.90 230.97 14.40 o -7 0 2 220.40 212.71 16.10 o -6 0 2 110.00 121.08 5.80 o -5 0 2 17.10 18.58 2.20 o -4 0 2 333.40 345.33 10.60 o -3 0 2 807.30 815.24 21.70 o -2 0 2 1.10 7.27 0.50 o 2 0 2 3555.00 3688.19 183.30 o 3 0 2 915.60 928.52 47.00 o 4 0 2 724.90 702.24 30.90 o 5 0 2 713.30 782.20 22.50 o 6 0 2 616.50 615.42 24.90 o 7 0 2 1052.00 1080.68 62.40 o -7 1 2 47.85 47.13 4.42 o -6 1 2 576.10 574.67 23.16 o -5 1 2 1629.20 1590.49 44.06 o -4 1 2 5048.00 5115.55 130.36 o -3 1 2 867.35 813.83 22.66 o -2 1 2 777.50 788.06 21.90 o 1 1 2 8090.80 8934.51 439.30 o 2 1 2 731.05 698.96 27.46 o 3 1 2 0.70 5.91 2.22 o 4 1 2 132.75 142.77 6.22 o 5 1 2 103.10 105.85 5.26 o 6 1 2 567.05 558.78 23.37 o 7 1 2 22.60 20.65 3.36 o -7 2 2 24.30 17.27 5.82 o -6 2 2 35.10 42.35 3.30 o -5 2 2 843.05 811.61 25.30 o -4 2 2 2202.60 2013.21 58.92 o -3 2 2 9625.50 9615.21 395.70 o -2 2 2 1390.20 1484.41 43.57 o 0 2 2 437.20 457.41 11.14 o 2 2 2 2868.75 2935.33 90.32 o 3 2 2 252.85 276.06 9.59 o 4 2 2 113.90 111.10 5.91 o 5 2 2 317.15 322.31 13.99 o 6 2 2 13.05 20.17 3.22 o 7 2 2 368.55 387.22 26.84 o -7 3 2 136.15 127.88 11.97 o -6 3 2 1060.15 1069.81 50.44 o -5 3 2 62.40 47.20 3.20 o -4 3 2 598.60 595.01 18.77 o -3 3 2 15.90 16.06 1.65 o -2 3 2 3312.30 3167.94 91.85 o -1 3 2 2911.05 2978.76 83.21 o 0 3 2 3029.15 3193.82 103.90 o 1 3 2 162.25 143.40 4.56 o 2 3 2 1589.45 1597.08 44.63 o 3 3 2 1082.00 1146.54 30.44 o 4 3 2 2573.45 2473.57 109.69 o 5 3 2 243.15 233.89 14.68 o 6 3 2 288.00 282.50 15.14 o 7 3 2 501.05 503.21 45.49 o -7 4 2 1084.30 1068.13 88.16 o -6 4 2 111.30 105.87 9.64 o -5 4 2 247.10 226.38 11.51 o -4 4 2 657.75 628.16 23.11 o -3 4 2 176.40 166.30 5.11 o -2 4 2 1727.05 1716.40 47.02 o -1 4 2 162.95 159.61 4.60 o 0 4 2 1997.30 1893.79 66.52 o 1 4 2 2845.70 2764.14 78.79 o 2 4 2 800.30 786.84 21.65 o 3 4 2 1864.50 1848.70 56.42 o 4 4 2 5.95 9.35 1.48 o 5 4 2 114.20 126.43 9.15 o 6 4 2 139.50 128.49 8.50 o 7 4 2 58.25 52.70 8.46 o -6 5 2 461.65 452.96 34.37 o -5 5 2 334.10 343.93 17.66 o -4 5 2 85.35 97.17 4.37 o -3 5 2 1022.25 1047.03 29.46 o -2 5 2 1029.05 1015.94 26.89 o -1 5 2 1687.95 1673.46 55.62 o 0 5 2 1070.20 1091.57 32.61 o 1 5 2 2572.95 2522.84 70.15 o 2 5 2 15.45 15.66 1.81 o 3 5 2 1182.55 1202.75 35.48 o 4 5 2 976.90 1032.19 34.37 o 5 5 2 55.45 43.10 6.43 o 6 5 2 96.80 105.27 11.70 o -6 6 2 278.90 270.87 25.60 o -5 6 2 284.35 303.92 20.26 o -4 6 2 1643.20 1602.46 69.11 o -3 6 2 605.65 613.92 19.33 o -2 6 2 1518.50 1566.01 44.71 o -1 6 2 1566.90 1518.09 57.62 o 0 6 2 1552.10 1538.21 53.76 o 1 6 2 98.40 83.92 4.78 o 2 6 2 691.35 702.31 21.08 o 3 6 2 505.50 517.79 17.19 o 4 6 2 36.80 45.00 3.04 o 5 6 2 28.15 29.11 5.50 o -5 7 2 364.50 356.57 27.89 o -4 7 2 378.30 343.23 20.51 o -3 7 2 512.95 528.69 21.37 o -2 7 2 177.05 186.81 10.03 o -1 7 2 23.15 20.99 3.65 o 0 7 2 2072.50 2113.19 54.10 o 1 7 2 544.40 556.38 25.49 o 2 7 2 2.40 0.83 2.59 o 3 7 2 245.95 233.06 10.65 o 4 7 2 670.90 657.50 45.29 o 5 7 2 258.65 260.42 23.07 o -4 8 2 34.05 32.01 5.85 o -3 8 2 155.90 152.52 9.60 o -2 8 2 113.10 118.98 5.80 o -1 8 2 221.00 232.42 9.20 o 0 8 2 26.30 30.75 2.50 o 1 8 2 803.10 784.81 28.60 o 2 8 2 153.10 154.70 7.10 o 3 8 2 704.55 635.65 47.70 o 4 8 2 296.10 306.99 23.30 o -2 9 2 21.20 30.24 4.20 o -1 9 2 210.10 198.54 11.80 o 0 9 2 99.80 85.92 7.70 o 1 9 2 538.90 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234.72 6.43 o -3 2 3 1126.45 1074.80 31.66 o -2 2 3 3340.15 3251.99 95.76 o -1 2 3 1085.20 1099.91 31.11 o 1 2 3 2203.15 2213.07 55.37 o 2 2 3 1769.25 1848.46 55.31 o 3 2 3 2176.50 2198.30 81.55 o 4 2 3 309.50 318.99 14.24 o 5 2 3 1490.90 1513.49 63.66 o 6 2 3 148.45 147.98 9.39 o 7 2 3 196.20 197.81 17.53 o -7 3 3 186.40 196.19 14.75 o -6 3 3 510.95 472.97 24.27 o -5 3 3 238.60 267.38 8.49 o -4 3 3 133.00 112.63 5.45 o -3 3 3 2586.80 2444.02 70.98 o -2 3 3 2216.90 2312.17 57.55 o -1 3 3 4174.20 3965.08 122.53 o 0 3 3 2791.10 2761.28 90.70 o 1 3 3 6754.75 6717.79 287.33 o 2 3 3 1202.75 1257.80 34.46 o 3 3 3 774.70 763.89 23.03 o 4 3 3 523.10 544.60 21.46 o 5 3 3 311.90 304.82 19.65 o 6 3 3 65.05 66.82 5.63 o 7 3 3 77.55 86.89 8.85 o -7 4 3 287.00 269.87 24.91 o -6 4 3 236.70 243.49 12.79 o -5 4 3 17.95 20.90 2.90 o -4 4 3 1533.65 1595.31 48.75 o -3 4 3 1078.95 1040.66 30.13 o -2 4 3 1053.65 1058.32 29.68 o -1 4 3 538.95 553.41 16.25 o 0 4 3 1496.70 1490.78 61.59 o 1 4 3 623.85 585.75 17.40 o 2 4 3 223.60 190.84 6.25 o 3 4 3 1505.45 1449.36 46.67 o 4 4 3 1287.55 1292.17 65.74 o 5 4 3 106.45 102.49 8.30 o 6 4 3 133.50 123.73 8.90 o -6 5 3 365.70 362.06 25.35 o -5 5 3 23.90 24.14 2.89 o -4 5 3 141.30 139.06 6.37 o -3 5 3 680.20 725.49 20.11 o -2 5 3 5796.75 5719.24 165.26 o -1 5 3 744.20 742.56 23.67 o 0 5 3 249.00 240.80 9.24 o 1 5 3 2.70 0.04 1.85 o 2 5 3 155.80 154.60 4.91 o 3 5 3 1988.50 2009.76 60.58 o 4 5 3 25.90 35.19 2.28 o 5 5 3 187.30 219.79 13.25 o 6 5 3 771.00 697.88 61.40 o -6 6 3 40.30 41.77 7.30 o -5 6 3 783.90 709.21 56.19 o -4 6 3 14.80 20.09 2.70 o -3 6 3 235.20 235.90 8.15 o -2 6 3 675.60 673.07 29.45 o -1 6 3 1031.65 1025.42 37.92 o 0 6 3 23.15 34.09 2.44 o 1 6 3 444.95 447.10 18.48 o 2 6 3 1200.90 1207.41 36.89 o 3 6 3 695.95 681.98 23.79 o 4 6 3 311.30 291.18 13.22 o 5 6 3 34.70 32.43 5.85 o -5 7 3 47.35 46.57 6.04 o -4 7 3 82.70 79.29 6.48 o -3 7 3 129.95 118.47 6.01 o -2 7 3 186.10 193.43 10.59 o -1 7 3 91.35 94.87 6.65 o 0 7 3 818.10 843.41 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670.09 37.53 o 0 7 9 386.10 376.04 18.50 o 1 7 9 71.50 65.86 5.10 o -5 0 10 216.50 208.24 17.50 o -4 0 10 657.00 630.93 25.70 o -3 0 10 229.30 224.83 10.80 o -2 0 10 544.70 557.93 16.90 o -1 0 10 3544.10 3652.17 144.60 o 0 0 10 784.30 778.14 23.50 o 1 0 10 900.20 954.71 32.60 o 2 0 10 44.00 53.94 3.00 o 3 0 10 11.90 11.87 2.10 o 4 0 10 92.40 95.26 6.10 o 5 0 10 509.70 548.40 55.30 o -5 1 10 342.70 356.88 20.95 o -4 1 10 202.25 208.28 8.21 o -3 1 10 1061.40 1034.99 43.71 o -2 1 10 5.35 5.79 1.66 o -1 1 10 550.25 539.75 18.98 o 0 1 10 2523.50 2592.76 98.25 o 1 1 10 466.90 452.69 21.85 o 2 1 10 50.95 62.67 4.59 o 3 1 10 265.90 248.96 12.15 o 4 1 10 388.75 378.68 24.27 o 5 1 10 49.95 58.69 6.90 o -5 2 10 1305.15 1340.36 72.77 o -4 2 10 467.65 458.78 21.79 o -3 2 10 428.20 429.55 19.85 o -2 2 10 815.25 849.28 35.08 o -1 2 10 171.70 152.43 7.84 o 0 2 10 83.00 93.38 3.00 o 1 2 10 36.95 40.39 2.62 o 2 2 10 129.20 174.28 9.81 o 3 2 10 227.30 246.74 18.16 o 4 2 10 173.95 168.01 13.19 o -5 3 10 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