#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:52:33 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180925 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/05/2200535.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_2200535_Fobs loop_ _publ_author_name 'Deschamps, Jeffrey R.' 'George, Clifford' 'Flippen-Anderson, Judith L.' 'Spencer, Gayland' _publ_section_title ; A new Cryptocarya lactone ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o648 _journal_page_last o649 _journal_volume 57 _journal_year 2001 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.543 _cell_angle_gamma 90.000 _cell_length_a 5.2472 _cell_length_b 5.2528 _cell_length_c 58.7260 _exptl_crystal_F_000 656.00 _reflns_d_resolution_high 0.9256 _cod_data_source_file tk6027Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 13475x in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 65.21 _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' 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 -4 0 14.90 19.23 2.29 o 3 -4 0 1.41 3.33 0.36 o 1 -3 0 295.96 288.91 15.18 o 2 -3 0 149.36 149.82 6.79 o 3 -3 0 9.43 12.38 0.59 o 4 -3 0 5.59 6.98 0.53 o 0 -2 0 1389.48 1184.03 41.40 o 1 -2 0 70.84 47.69 5.25 o 2 -2 0 453.51 411.99 11.36 o 3 -2 0 198.95 199.50 6.64 o 4 -2 0 17.02 17.22 0.75 o 5 -2 0 26.46 25.49 1.42 o 3 -1 0 39.53 29.85 1.36 o 4 -1 0 72.25 88.86 4.52 o 5 -1 0 29.03 25.36 1.43 o 2 0 0 139.08 120.29 5.13 o 3 0 0 107.05 109.01 3.89 o 4 0 0 150.95 152.96 7.52 o 2 1 0 552.67 553.41 29.29 o 3 1 0 39.14 29.65 1.34 o 4 1 0 72.86 80.40 4.16 o 1 2 0 71.11 46.89 1.53 o 2 2 0 451.89 410.13 20.28 o 3 2 0 200.28 190.92 5.44 o 4 2 0 16.92 17.06 1.16 o 1 3 0 292.84 273.32 12.20 o 2 3 0 149.35 138.13 4.60 o 3 3 0 9.67 12.57 0.61 o 1 4 0 22.91 21.98 1.24 o 2 4 0 14.63 18.60 1.11 o 3 4 0 1.40 2.93 0.38 o 2 5 0 22.11 29.79 1.60 o -3 -4 1 59.65 51.15 2.70 o -2 -4 1 26.27 21.12 3.49 o 2 -4 1 15.49 17.90 1.19 o -4 -3 1 50.24 46.22 2.45 o -3 -3 1 94.88 92.66 3.36 o -2 -3 1 20.01 17.88 1.21 o -1 -3 1 358.30 300.76 15.79 o 0 -3 1 168.28 169.36 9.11 o 1 -3 1 354.04 374.62 19.54 o 2 -3 1 148.58 147.55 6.65 o 3 -3 1 21.39 22.06 1.24 o 4 -3 1 10.57 10.24 0.69 o -5 -2 1 31.64 24.46 1.37 o -4 -2 1 20.02 20.23 0.87 o -2 -2 1 339.99 331.49 16.41 o -1 -2 1 260.27 260.49 13.26 o 0 -2 1 1185.32 952.47 26.59 o 1 -2 1 698.73 712.43 26.17 o 2 -2 1 395.96 392.90 10.82 o 3 -2 1 29.17 25.22 0.98 o 4 -2 1 0.27 0.76 0.21 o 5 -2 1 10.75 10.13 0.66 o -5 -1 1 13.71 11.31 0.74 o -4 -1 1 6.89 7.92 0.58 o -3 -1 1 296.89 322.09 10.62 o -2 -1 1 276.39 195.56 9.96 o 3 -1 1 82.53 94.85 3.26 o 4 -1 1 13.32 14.41 0.91 o 5 -1 1 21.63 27.87 1.55 o -4 0 1 354.80 353.53 17.04 o -3 0 1 123.56 117.39 4.77 o -2 0 1 325.13 219.29 8.37 o -1 0 1 1076.37 1352.65 47.16 o 2 0 1 1908.81 1952.87 65.90 o 3 0 1 42.13 49.30 2.37 o -4 1 1 6.93 8.70 0.72 o -3 1 1 298.74 314.79 18.07 o -2 1 1 279.21 196.72 10.34 o 0 1 1 826.61 815.45 41.48 o 3 1 1 81.97 99.81 3.61 o 4 1 1 13.35 14.12 0.98 o -4 2 1 20.56 23.47 1.44 o -3 2 1 7.37 8.39 0.44 o -2 2 1 339.45 330.04 12.19 o -1 2 1 262.45 247.70 7.13 o 1 2 1 702.15 710.28 20.69 o 2 2 1 397.48 393.04 12.78 o 3 2 1 29.54 24.83 0.98 o -3 3 1 93.86 93.94 2.75 o -2 3 1 20.03 16.61 1.15 o -1 3 1 360.59 301.20 13.39 o 1 3 1 352.89 316.11 14.12 o 2 3 1 147.96 141.74 6.43 o 3 3 1 21.54 22.85 0.94 o 4 3 1 10.57 9.47 0.64 o -3 4 1 59.96 54.60 2.78 o -2 4 1 26.48 20.61 1.21 o -1 4 1 84.61 74.42 3.71 o 1 4 1 112.74 147.73 7.18 o 2 4 1 15.86 18.07 1.08 o 3 4 1 104.77 86.96 4.32 o -2 5 1 16.21 20.33 1.15 o 2 5 1 88.32 86.56 4.28 o -3 -4 2 37.53 38.53 2.07 o -2 -4 2 24.91 37.17 45.14 o 2 -4 2 5.59 5.29 0.76 o -4 -3 2 61.48 48.59 2.57 o -3 -3 2 75.35 84.11 3.06 o -2 -3 2 83.13 92.55 4.42 o -1 -3 2 275.06 250.97 13.28 o 0 -3 2 134.23 170.68 9.34 o 1 -3 2 597.76 600.21 20.23 o 2 -3 2 39.72 38.10 1.96 o 3 -3 2 32.42 28.74 1.14 o 4 -3 2 38.03 40.84 2.20 o -5 -2 2 2.65 5.85 0.51 o -4 -2 2 28.18 18.96 0.82 o -3 -2 2 57.56 52.20 4.48 o 0 -2 2 46.37 60.72 3.60 o 1 -2 2 458.83 530.99 22.46 o 2 -2 2 721.29 826.72 23.83 o 3 -2 2 72.47 80.31 2.77 o 4 -2 2 75.51 79.17 2.90 o 5 -2 2 0.80 0.80 0.24 o -5 -1 2 15.69 11.19 0.74 o -4 -1 2 24.07 19.50 1.12 o -3 -1 2 606.85 568.96 18.55 o 2 -1 2 410.97 405.10 17.75 o 3 -1 2 133.05 102.25 3.60 o 4 -1 2 40.70 42.86 2.29 o 5 -1 2 80.83 79.82 4.12 o -4 0 2 128.66 128.77 6.37 o -3 0 2 21.72 19.96 1.85 o -2 0 2 1103.18 1031.05 28.98 o -1 0 2 762.74 461.51 16.45 o 2 0 2 1.13 0.29 0.16 o 3 0 2 18.06 14.65 0.70 o -4 1 2 24.46 18.60 1.19 o -3 1 2 602.88 604.73 20.57 o -2 1 2 649.99 660.55 31.71 o 3 1 2 131.54 96.80 4.22 o 4 1 2 40.65 46.08 2.48 o -4 2 2 28.45 19.58 1.27 o -3 2 2 58.08 56.95 1.70 o -2 2 2 875.95 685.91 30.06 o -1 2 2 456.54 386.40 18.34 o 1 2 2 456.64 496.43 14.66 o 2 2 2 721.10 744.36 36.16 o 3 2 2 73.50 83.03 2.92 o 4 2 2 75.52 86.82 4.42 o -3 3 2 73.87 83.66 2.47 o -2 3 2 83.36 88.42 2.94 o -1 3 2 275.23 262.49 11.70 o 1 3 2 599.32 542.10 23.84 o 2 3 2 40.01 37.09 1.74 o 3 3 2 32.14 28.40 1.13 o 4 3 2 38.16 44.78 2.28 o -3 4 2 37.38 40.45 2.12 o -2 4 2 24.56 35.29 1.89 o -1 4 2 18.98 25.44 1.40 o 1 4 2 26.16 33.90 1.80 o 2 4 2 5.59 5.33 0.51 o 3 4 2 92.69 97.15 4.80 o -2 5 2 7.41 6.10 0.50 o 2 5 2 25.55 22.57 1.27 o -3 -4 3 10.67 7.95 0.58 o -2 -4 3 28.46 37.29 2.05 o 2 -4 3 67.40 78.28 3.69 o -4 -3 3 11.89 12.71 0.81 o -3 -3 3 23.20 23.49 1.44 o -2 -3 3 30.18 34.21 1.76 o -1 -3 3 281.74 320.25 16.77 o 0 -3 3 188.51 206.46 10.91 o 1 -3 3 115.10 83.22 3.95 o 2 -3 3 53.86 48.62 2.46 o 3 -3 3 12.75 10.06 0.52 o 4 -3 3 15.58 19.91 1.16 o -5 -2 3 39.35 38.42 2.05 o -4 -2 3 26.24 29.15 1.62 o -3 -2 3 20.49 23.26 3.29 o 1 -2 3 198.81 219.52 10.50 o 2 -2 3 300.40 314.31 9.31 o 3 -2 3 88.08 100.18 3.41 o 4 -2 3 75.00 74.94 2.74 o 5 -2 3 6.17 3.36 0.36 o -4 -1 3 95.34 110.19 5.58 o -3 -1 3 476.12 456.50 14.86 o -2 -1 3 58.35 73.39 2.62 o -1 -1 3 1772.24 1685.49 65.02 o 2 -1 3 763.04 638.04 32.74 o 3 -1 3 116.55 96.57 3.38 o 4 -1 3 86.78 94.32 4.82 o 5 -1 3 0.07 7.37 0.59 o -4 0 3 32.11 35.71 1.97 o -3 0 3 237.63 246.72 8.52 o -2 0 3 910.74 813.48 30.52 o -1 0 3 1029.07 1152.53 40.13 o 1 0 3 838.03 719.70 60.29 o 2 0 3 360.89 328.59 14.05 o 3 0 3 43.07 44.34 1.70 o -4 1 3 95.44 105.06 5.32 o -3 1 3 474.10 469.62 16.14 o -2 1 3 58.10 72.99 2.59 o -1 1 3 1766.31 1846.45 93.83 o 0 1 3 1926.54 1810.72 86.39 o 2 1 3 760.97 640.96 32.86 o 3 1 3 117.63 97.21 4.07 o 4 1 3 87.47 92.44 4.70 o -4 2 3 26.81 29.38 1.74 o -3 2 3 20.74 24.14 0.95 o -2 2 3 556.80 415.25 21.67 o 0 2 3 288.53 217.23 11.31 o 1 2 3 199.28 216.63 5.89 o 2 2 3 301.58 314.57 15.12 o 3 2 3 88.00 103.03 3.59 o 4 2 3 74.87 73.55 3.85 o -3 3 3 23.43 25.38 0.86 o -2 3 3 29.94 32.81 1.27 o -1 3 3 281.21 307.29 13.71 o 2 3 3 54.47 47.08 2.10 o 3 3 3 13.13 10.47 0.54 o 4 3 3 15.86 20.89 1.17 o -3 4 3 10.86 6.73 0.56 o -2 4 3 28.34 36.33 1.94 o -1 4 3 23.26 28.98 1.57 o 1 4 3 83.28 76.74 3.82 o 2 4 3 67.38 83.10 4.12 o 3 4 3 22.16 25.44 1.42 o -2 5 3 20.95 17.17 1.02 o 2 5 3 25.59 26.95 1.47 o -3 -4 4 2.56 1.91 0.30 o -2 -4 4 52.02 49.17 4.50 o 2 -4 4 28.45 28.63 1.57 o -4 -3 4 41.78 47.37 2.51 o -3 -3 4 15.87 19.81 1.27 o -1 -3 4 122.17 127.01 9.01 o 0 -3 4 276.83 275.65 14.92 o 1 -3 4 11.02 11.30 0.75 o 2 -3 4 80.17 73.46 3.53 o 3 -3 4 46.82 45.39 1.72 o 4 -3 4 16.52 12.24 0.80 o -5 -2 4 42.21 46.33 2.45 o -4 -2 4 36.23 52.47 2.75 o -3 -2 4 40.43 46.11 2.27 o -2 -2 4 33.02 32.46 2.75 o 0 -2 4 229.18 235.54 12.23 o 1 -2 4 66.06 78.46 3.82 o 2 -2 4 1038.51 1114.04 32.44 o 3 -2 4 34.82 31.71 1.20 o 4 -2 4 102.70 97.21 3.51 o 5 -2 4 13.06 11.38 0.73 o -4 -1 4 34.84 40.81 2.16 o -3 -1 4 210.67 227.55 7.52 o -2 -1 4 527.35 566.27 19.07 o -1 -1 4 2371.28 2360.88 112.59 o 1 -1 4 2620.90 2531.76 128.54 o 2 -1 4 112.36 81.94 2.40 o 3 -1 4 113.96 124.12 4.20 o 4 -1 4 48.24 54.18 2.84 o 5 -1 4 94.55 109.93 5.61 o -4 0 4 11.45 10.23 0.76 o -3 0 4 255.86 285.87 9.84 o -2 0 4 45.36 64.03 2.31 o -1 0 4 4.74 24.42 2.57 o 2 0 4 864.89 978.20 38.05 o 3 0 4 24.44 16.83 0.94 o 4 0 4 42.21 47.30 2.50 o -4 1 4 35.32 38.58 2.16 o -3 1 4 211.12 243.04 8.41 o -2 1 4 525.04 541.86 15.23 o -1 1 4 2383.45 2533.43 128.67 o 2 1 4 110.11 82.50 5.52 o 3 1 4 116.17 134.58 4.83 o 4 1 4 48.28 52.83 2.81 o -4 2 4 35.70 47.25 2.61 o -3 2 4 40.51 45.72 1.39 o -2 2 4 33.14 34.34 1.82 o 0 2 4 231.09 227.52 27.69 o 1 2 4 66.58 83.75 4.58 o 2 2 4 1031.57 1049.81 50.55 o 3 2 4 34.71 30.37 1.17 o 4 2 4 102.30 98.16 5.00 o -3 3 4 15.78 20.71 0.73 o -2 3 4 138.27 144.19 3.66 o -1 3 4 123.81 118.90 5.48 o 1 3 4 10.89 14.70 0.93 o 2 3 4 80.30 72.18 2.59 o 3 3 4 46.80 45.22 1.70 o 4 3 4 16.55 12.11 0.76 o -3 4 4 2.50 0.88 0.28 o -2 4 4 52.09 49.95 2.58 o -1 4 4 12.73 13.38 0.84 o 1 4 4 53.17 60.15 3.03 o 2 4 4 28.77 28.59 1.57 o 3 4 4 53.26 56.82 2.89 o -2 5 4 9.50 13.51 0.84 o 2 5 4 9.13 15.02 0.91 o -3 -4 5 31.29 36.68 1.96 o -2 -4 5 18.31 22.20 8.18 o 2 -4 5 24.12 20.27 1.26 o -4 -3 5 145.93 124.83 6.34 o -3 -3 5 25.46 27.90 1.63 o -1 -3 5 338.47 373.74 19.52 o 0 -3 5 19.69 25.94 2.16 o 1 -3 5 682.87 693.52 23.12 o 2 -3 5 37.96 35.09 2.08 o 3 -3 5 19.88 19.14 0.80 o 4 -3 5 27.66 24.02 1.36 o -5 -2 5 14.34 16.29 0.97 o -4 -2 5 15.98 16.94 1.04 o -3 -2 5 197.08 204.49 9.17 o 1 -2 5 333.18 364.29 12.54 o 2 -2 5 193.56 228.96 10.36 o 3 -2 5 31.29 27.36 1.11 o 4 -2 5 19.43 21.68 1.48 o 5 -2 5 6.91 5.60 0.47 o -4 -1 5 47.27 47.20 2.51 o -3 -1 5 249.27 288.30 9.80 o -2 -1 5 128.66 98.30 3.45 o -1 -1 5 33.48 89.88 10.09 o 0 -1 5 775.96 1103.45 56.65 o 1 -1 5 1783.91 2215.96 154.62 o 2 -1 5 811.39 807.43 22.02 o 3 -1 5 331.64 315.51 8.67 o 4 -1 5 116.27 105.94 5.38 o 5 -1 5 6.40 11.54 0.76 o -4 0 5 82.94 103.69 5.19 o -3 0 5 902.90 855.25 29.00 o -2 0 5 28.74 31.03 1.05 o -1 0 5 100.05 189.60 8.33 o 0 0 5 0.05 1.11 0.53 o 2 0 5 1854.95 1980.56 96.23 o 3 0 5 0.86 1.57 0.25 o 4 0 5 29.32 29.00 1.59 o -4 1 5 48.03 51.84 2.75 o -3 1 5 248.50 281.58 13.64 o -2 1 5 128.14 97.82 2.47 o -1 1 5 33.43 71.58 8.31 o 0 1 5 773.13 1020.63 35.52 o 1 1 5 1776.01 2030.09 97.17 o 2 1 5 809.94 773.61 41.09 o 3 1 5 330.92 323.48 11.19 o 4 1 5 118.10 101.18 5.13 o -4 2 5 16.05 18.17 1.22 o -3 2 5 197.42 210.21 6.37 o -2 2 5 414.22 370.31 20.17 o -1 2 5 88.04 68.55 7.46 o 1 2 5 332.96 351.22 9.51 o 2 2 5 193.75 225.92 7.82 o 3 2 5 29.96 28.15 1.09 o 4 2 5 19.29 20.28 1.33 o -3 3 5 25.47 27.34 0.92 o -2 3 5 114.73 109.38 5.54 o -1 3 5 338.91 307.55 13.66 o 1 3 5 678.16 769.15 36.31 o 2 3 5 38.28 35.14 1.62 o 3 3 5 19.69 19.22 1.06 o 4 3 5 27.37 26.07 1.41 o -3 4 5 31.14 34.28 1.85 o -2 4 5 18.49 22.48 1.29 o -1 4 5 30.70 28.20 1.53 o 1 4 5 82.16 91.80 4.53 o 2 4 5 23.45 20.15 1.18 o 3 4 5 82.29 80.03 3.98 o -2 5 5 3.20 3.04 0.37 o 2 5 5 12.95 14.29 0.86 o -3 -4 6 45.24 47.33 2.52 o -2 -4 6 150.96 135.22 6.82 o 2 -4 6 32.83 33.61 1.79 o -4 -3 6 6.99 9.88 0.71 o -3 -3 6 18.15 13.18 0.97 o -1 -3 6 43.22 39.53 7.11 o 0 -3 6 162.24 181.41 9.65 o 1 -3 6 118.52 139.55 6.23 o 2 -3 6 74.33 77.32 4.04 o 3 -3 6 2.64 2.54 0.29 o 4 -3 6 17.68 20.50 1.19 o -5 -2 6 15.55 17.22 1.02 o -4 -2 6 13.32 17.48 1.04 o -3 -2 6 56.38 47.55 3.81 o 1 -2 6 672.32 678.74 24.36 o 2 -2 6 806.78 757.06 20.79 o 3 -2 6 337.18 338.45 11.18 o 4 -2 6 50.66 36.51 1.42 o 5 -2 6 7.13 9.78 0.66 o -4 -1 6 58.88 36.19 1.95 o -3 -1 6 653.85 693.01 18.62 o -2 -1 6 886.07 815.55 27.54 o 2 -1 6 523.96 626.02 17.14 o 3 -1 6 282.25 317.37 8.68 o 4 -1 6 85.17 92.17 4.70 o 5 -1 6 91.36 93.38 4.79 o -4 0 6 40.33 34.43 1.91 o -3 0 6 65.61 74.84 3.13 o -2 0 6 237.96 298.04 9.14 o 1 0 6 1808.91 1681.92 80.27 o 2 0 6 9.88 19.66 1.04 o 3 0 6 5.96 10.13 0.65 o 4 0 6 2.03 8.02 0.64 o -4 1 6 59.68 35.55 2.00 o -3 1 6 652.57 717.14 34.12 o -2 1 6 884.74 814.79 27.05 o 1 1 6 3757.43 3471.34 167.32 o 2 1 6 519.07 585.84 19.97 o 3 1 6 279.89 304.58 10.59 o 4 1 6 84.53 85.86 4.41 o -4 2 6 13.45 16.10 1.12 o -3 2 6 56.57 49.53 1.50 o 0 2 6 389.01 358.06 18.66 o 1 2 6 671.73 672.97 22.86 o 2 2 6 807.36 770.23 31.94 o 3 2 6 337.47 353.77 12.82 o 4 2 6 50.54 35.01 2.03 o -3 3 6 18.57 15.18 0.58 o -2 3 6 57.32 50.64 1.78 o -1 3 6 42.75 45.99 2.55 o 1 3 6 119.84 133.01 6.57 o 2 3 6 72.44 75.20 2.68 o 3 3 6 2.75 2.40 0.61 o 4 3 6 17.96 23.22 1.27 o -3 4 6 45.63 51.19 2.62 o -2 4 6 150.81 127.87 6.30 o -1 4 6 5.95 5.55 0.49 o 1 4 6 32.05 33.44 1.77 o 2 4 6 33.04 35.02 1.87 o 3 4 6 27.10 29.26 1.59 o -2 5 6 1.50 1.05 0.27 o 2 5 6 24.20 15.76 0.94 o -3 -4 7 20.81 16.42 1.01 o -2 -4 7 57.56 66.64 3.90 o 2 -4 7 12.50 9.64 0.74 o -4 -3 7 54.40 47.92 2.54 o -3 -3 7 51.33 46.39 2.54 o 0 -3 7 78.20 70.45 18.39 o 1 -3 7 7.53 6.97 0.54 o 2 -3 7 213.06 235.51 10.47 o 3 -3 7 7.64 8.76 0.49 o 4 -3 7 45.19 48.75 2.57 o -5 -2 7 17.93 21.31 1.21 o -4 -2 7 41.62 43.08 2.31 o -3 -2 7 167.07 178.76 8.20 o 0 -2 7 162.32 191.65 10.03 o 1 -2 7 225.64 271.78 9.14 o 2 -2 7 254.36 277.65 11.98 o 3 -2 7 68.69 70.82 2.54 o 4 -2 7 9.08 8.11 0.47 o 5 -2 7 1.30 3.42 0.37 o -4 -1 7 1.00 0.66 0.26 o -3 -1 7 263.01 318.27 8.64 o -2 -1 7 140.02 187.34 6.58 o 0 -1 7 1359.38 1188.91 42.77 o 1 -1 7 1883.85 2234.99 77.69 o 2 -1 7 33.98 41.75 1.34 o 3 -1 7 75.69 76.07 2.63 o 4 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