#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:25:22 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181042 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/22/2212288.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_2212288_Fobs loop_ _publ_author_name 'Jones, Nigel A.' 'Watkin, David J.' 'Curran, Louise A.' 'Jenkinson, Sarah F.' 'Fleet, George W. J.' _publ_section_title ; 3-C-Methyl-D-allono-1,5-lactone ; _journal_coeditor_code LH2287 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o992 _journal_page_last o994 _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 06-12-04 _audit_creation_method CRYSTALS _cell_angle_alpha 90 _cell_angle_beta 103.1470(13) _cell_angle_gamma 90 _cell_length_a 5.6603(2) _cell_length_b 8.0045(2) _cell_length_c 9.3242(3) _cod_data_source_file lh22874sup2.hkl _cod_data_source_block 4 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 0 740.60 731.77 18.20 o 3 0 0 918.50 933.14 20.20 o 4 0 0 481.90 458.66 11.90 o 5 0 0 0.80 0.57 2.86 o 6 0 0 86.60 89.16 5.60 o 7 0 0 57.50 59.14 6.20 o 2 1 0 726.75 716.05 15.30 o 3 1 0 982.45 967.94 22.97 o 4 1 0 340.05 329.30 8.66 o 5 1 0 553.55 540.76 15.85 o 6 1 0 6.10 4.00 2.75 o 7 1 0 6.10 2.12 5.17 o 0 2 0 416.30 439.25 11.40 o 1 2 0 483.50 493.88 16.08 o 2 2 0 836.10 828.31 19.35 o 3 2 0 950.65 910.98 21.05 o 4 2 0 20.45 21.76 1.40 o 5 2 0 259.15 257.39 9.77 o 6 2 0 20.05 20.09 3.31 o 1 3 0 427.50 460.07 8.87 o 2 3 0 914.75 854.08 36.66 o 3 3 0 383.40 377.57 9.00 o 4 3 0 288.00 280.15 7.67 o 5 3 0 14.95 14.74 2.20 o 6 3 0 91.75 93.11 6.49 o 0 4 0 741.10 758.27 19.31 o 1 4 0 231.30 245.48 4.60 o 2 4 0 410.30 411.90 11.45 o 3 4 0 43.10 45.16 1.80 o 4 4 0 94.15 100.08 3.40 o 5 4 0 38.85 35.10 3.10 o 6 4 0 22.10 23.10 3.71 o 1 5 0 113.50 110.34 2.85 o 2 5 0 203.50 191.45 4.80 o 3 5 0 474.10 468.22 12.16 o 4 5 0 2.20 1.18 2.31 o 5 5 0 5.15 5.89 2.07 o 6 5 0 9.45 4.57 5.27 o 0 6 0 309.05 292.43 12.36 o 1 6 0 866.30 883.28 23.15 o 2 6 0 59.70 54.90 2.21 o 3 6 0 113.50 117.60 4.35 o 4 6 0 56.65 56.32 3.63 o 5 6 0 48.20 42.47 5.82 o 1 7 0 457.75 477.33 13.99 o 2 7 0 137.80 141.09 4.61 o 3 7 0 100.65 101.66 4.10 o 4 7 0 55.05 48.24 4.93 o 5 7 0 113.20 104.15 6.80 o 0 8 0 592.25 586.20 31.06 o 1 8 0 135.65 130.91 5.47 o 2 8 0 5.60 3.23 1.60 o 3 8 0 46.70 45.92 5.18 o 4 8 0 313.40 279.06 22.71 o 1 9 0 196.55 183.51 15.85 o 2 9 0 105.75 102.20 11.23 o 3 9 0 229.05 228.30 19.75 o 0 10 0 260.20 236.45 26.40 o 1 10 0 25.50 25.46 3.30 o -7 0 1 10.80 7.20 4.10 o -6 0 1 6.50 6.76 2.90 o -5 0 1 3.80 4.67 1.50 o -4 0 1 343.80 350.33 11.10 o -3 0 1 99.20 114.44 3.60 o -2 0 1 519.00 560.16 10.70 o 2 0 1 816.70 850.88 17.30 o 3 0 1 1415.00 1387.23 28.30 o 4 0 1 258.70 258.13 6.70 o 5 0 1 320.20 311.20 11.30 o 6 0 1 309.80 307.01 17.00 o -7 1 1 22.30 25.31 5.70 o -6 1 1 44.60 48.63 4.73 o -5 1 1 312.70 324.71 10.45 o -4 1 1 170.15 162.44 4.90 o -3 1 1 58.50 64.94 2.60 o -2 1 1 639.70 643.07 14.70 o 1 1 1 3526.65 3782.86 83.16 o 2 1 1 2664.45 2698.09 54.90 o 3 1 1 56.60 51.45 2.05 o 4 1 1 1139.25 1129.56 27.71 o 5 1 1 78.90 82.55 4.35 o 6 1 1 25.05 21.29 3.85 o -7 2 1 15.05 9.74 4.74 o -6 2 1 16.25 19.91 2.87 o -5 2 1 22.45 25.19 2.96 o -4 2 1 343.15 369.96 9.86 o -3 2 1 779.55 757.11 25.55 o -2 2 1 1674.55 1662.64 39.87 o -1 2 1 3166.35 3346.64 66.67 o 0 2 1 53.65 58.28 1.26 o 1 2 1 2001.20 2026.67 41.50 o 2 2 1 730.30 642.34 17.45 o 3 2 1 98.75 85.18 2.65 o 4 2 1 67.40 61.74 2.60 o 5 2 1 20.35 17.88 2.81 o 6 2 1 68.60 69.69 5.78 o -6 3 1 88.25 82.92 6.36 o -5 3 1 134.95 119.24 5.86 o -4 3 1 77.40 77.97 2.82 o -3 3 1 72.80 74.69 2.40 o -2 3 1 1733.70 894.33 95.11 o -1 3 1 2452.75 2476.73 53.14 o 0 3 1 2234.90 2331.86 45.35 o 1 3 1 832.00 806.59 17.65 o 2 3 1 2047.75 1998.83 52.57 o 3 3 1 31.50 26.78 1.51 o 4 3 1 29.60 26.36 1.80 o 5 3 1 51.00 54.93 3.41 o 6 3 1 14.20 8.80 3.32 o -6 4 1 47.05 56.25 4.87 o -5 4 1 12.05 17.38 2.10 o -4 4 1 176.00 176.28 5.07 o -3 4 1 11.40 12.81 1.22 o -2 4 1 113.35 111.52 3.71 o -1 4 1 1063.70 1019.84 24.82 o 0 4 1 127.45 119.49 3.32 o 1 4 1 352.45 357.48 7.67 o 2 4 1 3.65 2.54 0.65 o 3 4 1 2.00 1.12 1.05 o 4 4 1 18.80 16.84 1.70 o 5 4 1 3.95 5.18 2.61 o 6 4 1 70.20 67.61 5.60 o -6 5 1 29.50 27.48 4.02 o -5 5 1 29.10 34.33 3.26 o -4 5 1 203.70 208.92 9.87 o -3 5 1 186.65 181.80 6.82 o -2 5 1 566.05 550.79 12.91 o -1 5 1 114.65 110.79 4.25 o 0 5 1 24.50 21.54 1.05 o 1 5 1 182.20 192.47 4.16 o 2 5 1 174.70 179.64 4.11 o 3 5 1 694.95 708.40 17.16 o 4 5 1 65.65 59.41 3.41 o 5 5 1 22.60 21.15 2.91 o 6 5 1 58.25 70.39 7.20 o -5 6 1 66.55 66.99 6.57 o -4 6 1 229.05 219.44 12.82 o -3 6 1 164.55 157.37 7.06 o -2 6 1 683.70 669.93 18.01 o -1 6 1 193.60 199.93 6.57 o 0 6 1 80.60 79.69 3.59 o 1 6 1 1417.60 1408.34 37.05 o 2 6 1 692.20 707.23 16.50 o 3 6 1 101.00 99.59 4.13 o 4 6 1 9.95 9.97 1.86 o 5 6 1 119.70 116.65 8.49 o -5 7 1 21.20 23.69 5.10 o -4 7 1 40.80 42.51 4.71 o -3 7 1 44.15 42.54 2.65 o -2 7 1 299.90 292.76 9.69 o -1 7 1 16.00 13.07 1.25 o 0 7 1 470.10 486.84 14.37 o 1 7 1 194.40 178.64 9.18 o 2 7 1 66.20 66.68 2.75 o 3 7 1 3.80 4.79 1.65 o 4 7 1 59.50 58.13 5.46 o 5 7 1 89.00 83.94 7.91 o -4 8 1 6.05 7.29 3.75 o -3 8 1 116.25 103.91 8.26 o -2 8 1 62.30 63.62 3.85 o -1 8 1 76.10 82.04 3.40 o 0 8 1 267.65 260.06 16.45 o 1 8 1 219.00 217.53 10.06 o 2 8 1 11.10 14.45 1.86 o 3 8 1 165.50 154.39 11.22 o 4 8 1 6.00 3.82 3.67 o -3 9 1 32.75 30.41 6.18 o -2 9 1 56.20 57.31 6.93 o -1 9 1 76.30 81.49 6.50 o 0 9 1 111.60 107.17 7.30 o 1 9 1 140.70 127.33 10.89 o 2 9 1 59.70 62.12 6.47 o 3 9 1 18.05 15.03 4.84 o -1 10 1 46.40 40.16 5.60 o 0 10 1 3.70 7.52 4.10 o 1 10 1 127.55 113.30 12.98 o -7 0 2 8.10 1.85 4.20 o -6 0 2 151.30 145.20 8.60 o -5 0 2 180.80 171.12 5.90 o -4 0 2 384.60 47.18 19.70 o -3 0 2 700.70 707.69 16.90 o -2 0 2 85.80 101.34 2.20 o -1 0 2 41.80 43.09 0.80 o 1 0 2 1040.10 1073.54 29.60 o 2 0 2 71.60 80.97 2.00 o 3 0 2 239.50 248.34 5.90 o 4 0 2 1.60 0.04 1.20 o 5 0 2 9.70 11.17 2.00 o 6 0 2 9.20 9.89 3.40 o -7 1 2 35.35 36.81 4.51 o -6 1 2 104.90 105.10 6.76 o -5 1 2 152.15 142.68 5.85 o -4 1 2 201.40 66.83 19.51 o -3 1 2 107.50 108.31 3.61 o -2 1 2 949.45 972.94 23.20 o -1 1 2 1041.35 1158.04 21.40 o 0 1 2 217.65 249.24 4.77 o 1 1 2 1430.80 1499.99 34.62 o 2 1 2 9.15 9.25 0.90 o 3 1 2 82.55 75.30 2.45 o 4 1 2 110.95 111.57 3.75 o 5 1 2 164.05 170.81 7.52 o 6 1 2 24.80 23.81 4.35 o -7 2 2 57.15 54.97 5.79 o -6 2 2 22.80 20.69 3.52 o -5 2 2 136.25 127.16 5.87 o -4 2 2 29.10 25.51 1.66 o -3 2 2 69.75 60.00 3.35 o -2 2 2 675.25 654.34 16.25 o -1 2 2 7.50 7.99 0.45 o 0 2 2 1605.95 1691.64 37.60 o 1 2 2 453.60 465.99 9.67 o 2 2 2 1590.45 1545.12 32.20 o 3 2 2 645.25 591.01 13.75 o 4 2 2 51.65 53.48 2.55 o 5 2 2 147.95 147.02 7.40 o 6 2 2 117.40 114.65 7.83 o -6 3 2 59.35 66.21 4.47 o -5 3 2 59.10 63.42 3.83 o -4 3 2 15.95 13.34 1.51 o -3 3 2 288.85 277.18 7.37 o -2 3 2 1225.55 1188.24 48.18 o -1 3 2 1400.20 1404.43 35.59 o 0 3 2 987.55 978.25 22.52 o 1 3 2 127.85 129.59 3.18 o 2 3 2 400.45 365.14 8.91 o 3 3 2 1122.40 1080.17 28.57 o 4 3 2 86.40 96.32 3.41 o 5 3 2 10.60 9.70 2.62 o 6 3 2 21.80 25.41 3.59 o -6 4 2 168.20 161.69 11.28 o -5 4 2 20.85 27.50 2.42 o -4 4 2 47.10 56.86 2.25 o -3 4 2 889.90 889.56 22.83 o -2 4 2 209.30 216.38 5.31 o -1 4 2 995.25 943.65 19.74 o 0 4 2 1587.65 1612.47 37.64 o 1 4 2 22.55 20.40 0.95 o 2 4 2 264.70 273.27 6.27 o 3 4 2 2.05 3.93 0.90 o 4 4 2 316.75 315.69 10.65 o 5 4 2 24.65 28.60 2.90 o 6 4 2 3.05 1.93 3.93 o -6 5 2 15.95 19.25 3.99 o -5 5 2 4.10 9.52 2.36 o -4 5 2 100.20 85.15 4.57 o -3 5 2 320.95 330.25 8.50 o -2 5 2 166.65 164.06 4.05 o -1 5 2 175.65 175.16 5.47 o 0 5 2 335.35 333.21 8.31 o 1 5 2 48.90 47.24 1.55 o 2 5 2 1072.85 1073.81 25.83 o 3 5 2 205.45 201.76 5.75 o 4 5 2 94.55 104.33 4.43 o 5 5 2 3.90 3.90 2.98 o -5 6 2 15.15 20.51 3.40 o -4 6 2 44.15 43.73 3.52 o -3 6 2 44.70 49.39 2.16 o -2 6 2 117.55 123.64 3.31 o -1 6 2 355.70 352.07 10.42 o 0 6 2 179.05 171.00 4.40 o 1 6 2 574.15 578.31 12.87 o 2 6 2 758.05 776.53 19.41 o 3 6 2 13.85 14.49 1.46 o 4 6 2 126.25 119.99 8.00 o 5 6 2 39.25 33.65 5.55 o -5 7 2 90.40 88.26 8.95 o -4 7 2 120.45 103.46 10.17 o -3 7 2 43.35 42.89 2.98 o -2 7 2 24.85 26.06 1.51 o -1 7 2 73.25 63.23 2.60 o 0 7 2 13.10 15.02 0.70 o 1 7 2 67.95 71.64 2.83 o 2 7 2 38.60 40.84 1.90 o 3 7 2 144.30 157.55 6.88 o 4 7 2 45.40 48.31 5.31 o -4 8 2 35.65 36.77 5.58 o -3 8 2 105.60 77.47 10.69 o -2 8 2 38.95 42.19 2.87 o -1 8 2 59.35 52.98 4.90 o 0 8 2 188.60 182.64 10.95 o 1 8 2 206.45 211.16 10.66 o 2 8 2 84.75 94.83 7.05 o 3 8 2 129.10 123.33 7.75 o 4 8 2 19.70 23.16 3.70 o -3 9 2 39.00 20.63 28.56 o -2 9 2 54.90 45.08 5.50 o -1 9 2 0.70 2.72 1.84 o 0 9 2 24.90 19.63 5.16 o 1 9 2 92.45 76.79 10.30 o 2 9 2 11.35 8.54 5.46 o 3 9 2 22.70 31.08 8.40 o -1 10 2 12.20 14.48 3.60 o 0 10 2 148.70 131.70 14.00 o 1 10 2 22.50 11.74 6.91 o -7 0 3 -1.60 2.01 7.60 o -6 0 3 308.70 325.17 21.00 o -5 0 3 31.10 29.12 2.60 o -4 0 3 259.90 250.28 7.30 o -3 0 3 50.60 46.74 1.90 o -2 0 3 334.90 322.49 7.70 o -1 0 3 849.60 850.55 15.90 o 0 0 3 4692.80 5131.45 103.30 o 1 0 3 838.20 847.23 16.70 o 2 0 3 46.50 47.53 1.80 o 3 0 3 118.70 122.32 3.40 o 4 0 3 54.00 58.66 2.60 o 5 0 3 12.80 14.07 2.60 o 6 0 3 7.60 6.32 3.60 o -7 1 3 20.85 19.85 4.65 o -6 1 3 25.60 28.96 3.00 o -5 1 3 62.30 59.76 3.96 o -4 1 3 453.10 443.76 12.34 o -3 1 3 531.25 505.67 11.92 o -2 1 3 37.35 35.90 1.15 o -1 1 3 592.75 613.72 11.37 o 0 1 3 392.25 431.25 7.95 o 1 1 3 14.25 14.01 0.80 o 2 1 3 40.95 35.82 1.60 o 3 1 3 208.70 206.15 5.65 o 4 1 3 168.25 163.74 6.00 o 5 1 3 125.70 128.60 6.85 o 6 1 3 13.60 13.80 4.06 o -7 2 3 119.05 112.35 9.16 o -6 2 3 112.55 107.25 6.47 o -5 2 3 349.45 332.85 12.87 o -4 2 3 258.95 251.97 7.01 o -3 2 3 127.30 112.68 3.30 o -2 2 3 704.45 682.29 13.64 o -1 2 3 692.80 678.99 12.60 o 0 2 3 778.15 816.65 17.42 o 1 2 3 1630.75 1635.05 37.16 o 2 2 3 613.60 586.41 12.55 o 3 2 3 126.85 113.90 3.60 o 4 2 3 123.50 130.86 4.93 o 5 2 3 46.50 51.25 3.88 o 6 2 3 40.75 41.17 5.66 o -7 3 3 12.70 24.04 5.00 o -6 3 3 84.90 46.59 10.01 o -5 3 3 41.05 35.73 3.43 o -4 3 3 116.90 113.23 3.52 o -3 3 3 101.15 99.30 2.95 o -2 3 3 140.20 128.58 3.47 o -1 3 3 569.35 574.20 13.98 o 0 3 3 799.60 779.68 18.96 o 1 3 3 172.45 170.93 4.20 o 2 3 3 76.70 89.03 2.25 o 3 3 3 53.40 54.36 2.20 o 4 3 3 277.70 271.90 8.75 o 5 3 3 89.85 96.66 5.29 o 6 3 3 20.65 21.87 4.45 o -6 4 3 93.70 87.52 7.93 o -5 4 3 63.90 69.99 3.87 o -4 4 3 37.95 42.12 2.07 o -3 4 3 100.95 99.00 2.82 o -2 4 3 420.75 419.61 8.58 o -1 4 3 52.55 49.44 1.60 o 0 4 3 785.80 793.92 18.11 o 1 4 3 395.05 405.95 8.40 o 2 4 3 92.15 94.84 2.98 o 3 4 3 317.85 317.50 9.00 o 4 4 3 189.80 175.57 7.49 o 5 4 3 60.20 61.85 4.90 o -6 5 3 8.85 10.41 3.59 o -5 5 3 102.30 95.01 6.31 o -4 5 3 98.40 113.69 5.98 o -3 5 3 7.35 3.60 1.06 o -2 5 3 208.55 207.61 5.25 o -1 5 3 128.05 133.66 3.41 o 0 5 3 11.20 12.10 1.30 o 1 5 3 105.50 103.01 5.41 o 2 5 3 184.65 190.10 4.95 o 3 5 3 776.25 763.33 20.75 o 4 5 3 172.45 165.26 7.90 o 5 5 3 60.05 62.79 6.53 o -5 6 3 31.35 24.58 4.53 o -4 6 3 61.45 72.37 6.51 o -3 6 3 93.05 92.94 3.55 o -2 6 3 96.45 93.68 2.87 o -1 6 3 238.25 239.57 8.03 o 0 6 3 48.35 48.00 2.71 o 1 6 3 28.30 26.88 2.16 o 2 6 3 36.85 36.62 1.76 o 3 6 3 109.35 113.71 3.91 o 4 6 3 11.30 10.50 3.51 o 5 6 3 0.60 3.45 4.95 o -5 7 3 6.40 7.20 4.30 o -4 7 3 76.25 74.68 6.34 o -3 7 3 112.20 121.26 4.75 o -2 7 3 83.25 83.48 3.78 o -1 7 3 156.85 159.86 7.11 o 0 7 3 15.30 14.14 2.10 o 1 7 3 71.65 72.46 4.73 o 2 7 3 5.75 7.76 0.75 o 3 7 3 8.40 10.37 2.82 o 4 7 3 65.80 76.86 7.02 o -4 8 3 99.00 93.56 9.98 o -3 8 3 11.85 10.35 4.94 o -2 8 3 39.75 40.24 4.44 o -1 8 3 97.90 107.96 7.49 o 0 8 3 62.15 60.16 4.55 o 1 8 3 44.70 41.48 4.30 o 2 8 3 22.05 22.69 4.09 o 3 8 3 37.35 40.38 6.22 o -3 9 3 15.40 15.26 2.90 o -2 9 3 29.20 20.65 6.00 o -1 9 3 37.20 33.37 5.80 o 0 9 3 70.60 73.91 9.40 o 1 9 3 155.85 144.95 15.18 o 2 9 3 53.35 52.28 7.55 o -1 10 3 -5.40 1.46 5.10 o 0 10 3 46.60 26.73 8.30 o -7 0 4 -2.60 1.37 6.20 o -6 0 4 153.20 145.69 8.20 o -5 0 4 193.70 196.01 6.30 o -4 0 4 2.00 0.32 1.10 o -3 0 4 367.40 370.63 9.80 o -2 0 4 221.40 236.38 5.30 o -1 0 4 3038.40 3004.26 63.60 o 0 0 4 1516.90 1603.37 28.70 o 1 0 4 14.90 16.24 1.00 o 2 0 4 584.70 526.76 13.30 o 3 0 4 176.30 187.23 5.10 o 4 0 4 5.60 9.09 2.10 o 5 0 4 27.60 33.12 3.20 o 6 0 4 30.40 30.58 7.80 o -7 1 4 25.75 17.13 5.90 o -6 1 4 144.30 143.23 11.11 o -5 1 4 450.15 449.81 13.52 o -4 1 4 228.95 230.24 5.81 o -3 1 4 225.75 220.45 4.97 o -2 1 4 1180.45 1156.63 24.41 o -1 1 4 824.55 839.27 14.25 o 0 1 4 134.15 147.06 2.95 o 1 1 4 538.45 543.79 11.31 o 2 1 4 333.65 313.82 7.05 o 3 1 4 223.55 211.01 7.14 o 4 1 4 468.70 451.52 15.90 o 5 1 4 50.05 48.59 4.91 o 6 1 4 68.50 72.56 6.50 o -7 2 4 6.15 2.05 7.83 o -6 2 4 32.00 32.38 3.63 o -5 2 4 363.45 365.79 12.06 o -4 2 4 359.40 354.09 8.83 o -3 2 4 39.70 37.12 1.71 o -2 2 4 268.70 265.96 5.69 o -1 2 4 448.05 479.33 8.01 o 0 2 4 47.60 49.75 1.40 o 1 2 4 336.60 339.56 6.93 o 2 2 4 54.75 50.76 1.95 o 3 2 4 162.30 152.35 5.05 o 4 2 4 88.90 88.84 4.30 o 5 2 4 16.00 16.16 2.56 o 6 2 4 25.40 33.33 4.50 o -6 3 4 26.05 26.40 3.88 o -5 3 4 57.90 55.20 3.77 o -4 3 4 43.45 44.00 2.25 o -3 3 4 98.90 97.31 2.56 o -2 3 4 88.60 86.93 2.35 o 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