#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:05:47 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181140 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/19/2221925.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_2221925_Fobs loop_ _publ_author_name 'Siegel, David' 'Koch, Matthias' 'Emmerling, Franziska' 'Nehls, Irene' _publ_section_title ; Deacetyl tenuazonic acid ; _journal_coeditor_code BT2937 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1201 _journal_volume 65 _journal_year 2009 _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 95.778 _cell_angle_gamma 90.000 _cell_length_a 5.0114 _cell_length_b 7.7961 _cell_length_c 10.9919 _exptl_crystal_F_000 168.00 _reflns_d_resolution_high 0.8210 _cod_data_source_file bt2937Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' fe189 P21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 78.06 _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 0 -8 0 41.40 46.49 1.08 o 1 -8 0 16.10 19.02 0.47 o 2 -8 0 7.15 8.12 0.24 o 3 -8 0 0.01 0.15 0.05 o 1 -7 0 44.04 44.20 1.07 o 2 -7 0 19.78 19.39 0.50 o 3 -7 0 12.60 14.39 0.40 o 4 -7 0 12.98 14.81 0.45 o 0 -6 0 77.60 82.68 1.49 o 1 -6 0 54.10 50.75 1.11 o 2 -6 0 36.21 36.05 0.94 o 3 -6 0 7.50 7.02 0.24 o 4 -6 0 12.77 15.05 0.39 o 1 -5 0 12.67 10.06 0.30 o 2 -5 0 12.73 14.03 0.39 o 3 -5 0 15.08 16.70 0.46 o 4 -5 0 30.18 32.77 0.88 o 5 -5 0 8.32 8.79 0.26 o 0 -4 0 445.10 461.58 5.13 o 1 -4 0 339.34 334.63 3.89 o 2 -4 0 119.85 126.26 1.86 o 3 -4 0 13.61 13.33 0.38 o 4 -4 0 40.38 41.34 1.02 o 5 -4 0 15.48 16.76 0.41 o 1 -3 0 176.23 179.45 2.18 o 2 -3 0 36.00 34.77 0.73 o 3 -3 0 19.33 22.82 0.66 o 4 -3 0 9.13 10.36 0.35 o 5 -3 0 26.87 28.11 0.77 o 0 -2 0 406.04 378.25 8.01 o 1 -2 0 48.03 43.00 0.66 o 2 -2 0 161.06 154.31 1.96 o 3 -2 0 20.05 20.49 0.59 o 4 -2 0 2.15 2.18 0.12 o 5 -2 0 2.05 2.86 0.15 o 1 -1 0 609.77 615.54 10.70 o 2 -1 0 71.49 69.35 1.03 o 3 -1 0 239.65 258.11 3.19 o 4 -1 0 21.22 23.96 0.72 o 1 0 0 22.16 17.56 1.11 o 2 0 0 376.03 365.10 16.22 o 3 0 0 0.59 1.01 0.13 o 4 0 0 11.73 13.29 0.28 o 5 0 0 10.76 11.58 0.37 o 6 0 0 43.89 42.42 0.83 o 1 1 0 612.41 591.46 10.46 o 2 1 0 70.98 64.76 0.98 o 3 1 0 241.53 247.81 3.09 o 4 1 0 21.28 23.99 0.73 o 5 1 0 4.06 3.94 0.18 o 6 1 0 9.78 11.10 0.28 o 0 2 0 409.65 347.06 7.63 o 1 2 0 46.98 38.60 0.62 o 2 2 0 160.82 151.19 1.93 o 3 2 0 20.28 18.97 0.56 o 4 2 0 2.17 2.25 0.12 o 5 2 0 2.07 2.51 0.15 o 1 3 0 175.12 168.66 2.07 o 2 3 0 35.69 33.12 0.71 o 3 3 0 19.67 22.10 0.65 o 4 3 0 8.92 9.28 0.33 o 5 3 0 26.77 26.92 0.75 o 0 4 0 442.52 405.71 4.57 o 1 4 0 336.76 310.00 3.64 o 2 4 0 119.97 112.77 1.72 o 3 4 0 13.43 12.91 0.38 o 4 4 0 40.37 40.27 1.00 o 5 4 0 15.51 15.11 0.39 o 1 5 0 12.53 9.54 0.29 o 2 5 0 13.19 12.90 0.37 o 3 5 0 15.24 15.18 0.43 o 4 5 0 30.46 30.44 0.85 o 5 5 0 8.26 8.13 0.25 o 0 6 0 77.99 66.42 1.30 o 1 6 0 53.17 43.52 1.02 o 2 6 0 36.23 33.14 0.91 o 3 6 0 7.52 6.24 0.22 o 4 6 0 12.65 12.28 0.35 o 1 7 0 44.08 36.13 0.95 o 2 7 0 19.76 18.04 0.48 o 3 7 0 12.42 12.19 0.37 o 4 7 0 12.82 12.26 0.30 o 0 8 0 41.50 38.49 0.96 o 1 8 0 15.90 15.18 0.42 o 2 8 0 7.33 7.23 0.22 o 3 8 0 0.01 0.13 0.05 o 1 9 0 3.28 3.88 0.15 o -3 -8 1 0.62 0.97 0.08 o -2 -8 1 8.82 9.94 0.32 o -1 -8 1 1.45 2.01 0.13 o 0 -8 1 18.48 19.96 0.35 o 1 -8 1 29.11 33.73 0.88 o 2 -8 1 5.40 6.57 0.21 o 3 -8 1 11.01 11.77 0.30 o -4 -7 1 4.01 4.72 0.15 o -3 -7 1 10.21 10.22 0.34 o -2 -7 1 0.42 0.38 0.09 o -1 -7 1 5.23 6.36 0.23 o 0 -7 1 38.01 36.80 0.85 o 1 -7 1 62.21 63.86 1.33 o 2 -7 1 11.43 12.41 0.39 o 3 -7 1 0.81 1.15 0.10 o 4 -7 1 7.59 8.64 0.24 o -4 -6 1 20.29 20.51 0.63 o -3 -6 1 44.75 47.82 1.12 o -2 -6 1 101.72 97.51 1.72 o -1 -6 1 9.29 9.75 0.27 o 0 -6 1 163.57 170.07 4.04 o 1 -6 1 50.67 49.02 1.10 o 2 -6 1 25.73 24.61 0.77 o 3 -6 1 35.37 34.89 0.93 o 4 -6 1 26.55 30.44 0.77 o -5 -5 1 18.38 21.26 0.57 o -4 -5 1 0.67 0.73 0.10 o -3 -5 1 14.00 14.51 0.42 o -2 -5 1 2.63 2.43 0.12 o -1 -5 1 30.32 27.96 0.72 o 0 -5 1 31.22 33.99 0.56 o 1 -5 1 48.16 53.02 1.06 o 2 -5 1 12.63 12.46 0.36 o 3 -5 1 13.92 13.88 0.41 o 4 -5 1 20.14 23.46 0.73 o 5 -5 1 1.32 1.41 0.09 o -5 -4 1 6.10 6.47 0.20 o -4 -4 1 37.40 39.07 0.98 o -3 -4 1 77.10 82.50 1.50 o -2 -4 1 164.34 160.50 2.23 o -1 -4 1 14.80 15.16 0.45 o 0 -4 1 93.95 94.43 2.40 o 1 -4 1 145.49 144.42 1.95 o 2 -4 1 7.08 8.14 0.27 o 3 -4 1 125.86 125.73 2.00 o 4 -4 1 4.02 4.57 0.19 o 5 -4 1 30.38 33.31 0.79 o -5 -3 1 48.56 50.81 1.09 o -4 -3 1 41.50 43.17 1.03 o -3 -3 1 11.90 11.62 0.33 o -2 -3 1 4.91 5.90 0.20 o -1 -3 1 89.16 89.67 1.26 o 0 -3 1 713.45 737.34 10.44 o 1 -3 1 284.99 286.76 3.28 o 2 -3 1 49.85 47.33 0.90 o 3 -3 1 32.48 33.43 0.83 o 4 -3 1 1.40 1.48 0.12 o 5 -3 1 7.24 8.21 0.29 o -5 -2 1 19.79 20.26 0.49 o -4 -2 1 8.87 8.95 0.32 o -3 -2 1 35.87 35.37 0.80 o -2 -2 1 219.86 228.30 2.72 o -1 -2 1 890.24 896.17 15.61 o 0 -2 1 931.96 895.56 49.85 o 1 -2 1 278.33 282.00 3.13 o 2 -2 1 168.56 182.17 2.27 o 3 -2 1 19.43 20.64 0.60 o 4 -2 1 35.63 37.12 0.95 o 5 -2 1 5.61 5.28 0.20 o -4 -1 1 66.26 66.27 1.30 o -3 -1 1 67.99 68.27 1.17 o -2 -1 1 12.29 15.07 0.38 o -1 -1 1 56.41 50.03 0.69 o 0 -1 1 1251.38 1128.84 82.32 o 1 -1 1 412.60 453.87 9.16 o 2 -1 1 61.33 75.73 1.12 o 3 -1 1 41.58 45.92 0.93 o 4 -1 1 26.05 25.90 0.77 o 5 -1 1 0.97 1.30 0.11 o -6 0 1 0.73 0.63 0.08 o -5 0 1 15.54 16.97 0.46 o -4 0 1 46.79 46.34 0.88 o -3 0 1 104.85 104.19 1.11 o -2 0 1 77.94 70.50 1.52 o -1 0 1 1065.69 884.58 46.83 o 0 0 1 681.87 671.80 17.77 o 1 0 1 1136.34 1220.39 69.16 o 2 0 1 78.79 77.82 3.23 o 3 0 1 6.21 8.48 0.37 o 4 0 1 0.29 0.69 0.06 o 5 0 1 20.90 21.50 0.53 o 6 0 1 7.83 8.01 0.23 o -6 1 1 15.97 15.97 0.46 o -5 1 1 1.46 1.41 0.13 o -4 1 1 65.24 64.64 1.29 o -3 1 1 67.81 64.58 1.13 o -2 1 1 12.59 17.80 0.42 o -1 1 1 56.88 49.74 0.68 o 0 1 1 1245.58 1151.33 67.58 o 1 1 1 412.23 415.36 8.71 o 2 1 1 60.39 70.86 1.07 o 3 1 1 40.94 44.10 0.91 o 4 1 1 26.12 25.96 0.77 o 5 1 1 0.96 1.15 0.11 o -5 2 1 19.82 18.42 0.46 o -4 2 1 8.88 8.45 0.30 o -3 2 1 36.14 34.39 0.79 o -2 2 1 220.31 217.20 2.61 o -1 2 1 887.12 860.16 15.22 o 0 2 1 931.67 849.62 10.20 o 1 2 1 279.07 262.97 2.94 o 2 2 1 167.38 171.64 2.17 o 3 2 1 19.34 19.48 0.58 o 4 2 1 35.87 36.30 0.94 o 5 2 1 5.62 5.27 0.20 o -5 3 1 48.63 51.11 1.09 o -4 3 1 41.68 40.77 1.01 o -3 3 1 11.95 11.05 0.33 o -2 3 1 5.05 5.69 0.20 o -1 3 1 89.60 81.90 1.18 o 0 3 1 715.00 634.35 9.55 o 1 3 1 285.83 283.34 3.25 o 2 3 1 49.96 44.94 0.87 o 3 3 1 32.86 33.64 0.84 o 4 3 1 1.35 1.33 0.12 o 5 3 1 7.14 8.14 0.25 o -5 4 1 6.17 5.75 0.19 o -4 4 1 37.57 36.28 0.95 o -3 4 1 77.60 75.58 1.41 o -2 4 1 165.38 155.56 2.18 o -1 4 1 14.63 14.57 0.45 o 0 4 1 94.82 86.33 0.92 o 1 4 1 145.40 139.21 1.90 o 2 4 1 7.02 7.91 0.26 o 3 4 1 126.72 114.91 1.88 o 4 4 1 4.13 4.20 0.19 o 5 4 1 30.36 31.29 0.77 o -5 5 1 18.28 17.94 0.52 o -4 5 1 0.65 0.80 0.10 o -3 5 1 13.91 13.30 0.40 o -2 5 1 2.78 2.43 0.12 o -1 5 1 30.20 28.38 0.73 o 0 5 1 31.63 31.36 0.78 o 1 5 1 47.70 45.78 0.96 o 2 5 1 12.63 11.70 0.36 o 3 5 1 13.88 11.27 0.37 o 4 5 1 20.43 21.06 0.51 o 5 5 1 1.33 1.31 0.09 o -4 6 1 20.44 20.03 0.63 o -3 6 1 44.80 42.41 1.05 o -2 6 1 102.45 89.05 1.63 o -1 6 1 9.23 8.96 0.26 o 0 6 1 162.90 144.22 1.55 o 1 6 1 50.40 42.54 1.01 o 2 6 1 25.85 24.33 0.77 o 3 6 1 35.76 31.44 0.88 o 4 6 1 26.51 25.84 0.72 o -4 7 1 4.05 4.22 0.14 o -3 7 1 10.12 8.85 0.31 o -2 7 1 0.46 0.23 0.08 o -1 7 1 5.20 5.59 0.21 o 0 7 1 38.51 31.65 0.70 o 1 7 1 62.82 57.87 1.26 o 2 7 1 11.48 9.95 0.36 o 3 7 1 0.83 1.05 0.10 o 4 7 1 7.47 6.67 0.22 o -3 8 1 0.61 0.78 0.07 o -2 8 1 9.01 8.25 0.24 o -1 8 1 1.46 1.55 0.11 o 0 8 1 18.28 15.76 0.31 o 1 8 1 28.88 26.76 0.78 o 2 8 1 5.47 5.84 0.20 o 3 8 1 11.11 10.96 0.29 o -1 9 1 0.23 0.52 0.06 o 0 9 1 4.33 4.55 0.11 o 1 9 1 4.83 4.90 0.17 o -3 -8 2 7.08 8.23 0.25 o -2 -8 2 5.16 4.51 0.18 o -1 -8 2 5.17 5.81 0.20 o 0 -8 2 3.40 3.56 0.12 o 1 -8 2 18.18 18.71 0.46 o 2 -8 2 7.85 9.43 0.30 o 3 -8 2 5.79 6.42 0.21 o -4 -7 2 1.69 2.14 0.10 o -3 -7 2 37.10 41.80 0.98 o -2 -7 2 12.58 13.01 0.40 o -1 -7 2 24.56 25.58 0.79 o 0 -7 2 67.97 72.50 1.02 o 1 -7 2 7.71 8.32 0.26 o 2 -7 2 28.77 27.81 0.80 o 3 -7 2 9.11 8.96 0.30 o -4 -6 2 5.94 6.28 0.21 o -3 -6 2 2.35 1.99 0.14 o -2 -6 2 0.77 0.79 0.08 o -1 -6 2 72.33 76.03 1.45 o 0 -6 2 116.44 115.34 1.84 o 1 -6 2 113.97 113.67 1.88 o 2 -6 2 21.15 19.34 0.50 o 3 -6 2 25.22 28.04 0.82 o 4 -6 2 7.18 7.43 0.22 o -5 -5 2 7.64 8.91 0.26 o -4 -5 2 5.31 5.04 0.20 o -3 -5 2 43.07 43.79 1.06 o -2 -5 2 7.06 9.88 0.32 o -1 -5 2 9.76 7.20 0.21 o 0 -5 2 95.81 102.01 3.34 o 1 -5 2 41.26 40.59 0.91 o 2 -5 2 25.53 21.28 0.67 o 3 -5 2 17.49 18.79 0.49 o 4 -5 2 3.14 3.25 0.17 o -5 -4 2 16.23 17.35 0.42 o -4 -4 2 22.70 21.57 0.52 o -3 -4 2 3.36 3.15 0.14 o -2 -4 2 10.63 13.78 0.36 o -1 -4 2 352.19 383.09 4.42 o 0 -4 2 194.34 191.18 3.39 o 1 -4 2 169.80 181.95 2.37 o 2 -4 2 166.74 172.05 2.38 o 3 -4 2 2.48 2.75 0.13 o 4 -4 2 3.10 2.66 0.16 o 5 -4 2 12.44 14.33 0.36 o -5 -3 2 26.24 28.67 0.78 o -4 -3 2 45.50 43.57 1.05 o -3 -3 2 2.64 3.59 0.14 o -2 -3 2 127.70 139.13 1.91 o -1 -3 2 2.69 6.18 0.18 o 0 -3 2 185.22 188.83 7.44 o 1 -3 2 23.26 25.78 0.57 o 2 -3 2 37.78 37.08 0.79 o 3 -3 2 7.56 8.75 0.30 o 4 -3 2 39.19 41.01 1.01 o 5 -3 2 2.58 3.00 0.15 o -5 -2 2 3.02 2.61 0.14 o -4 -2 2 29.14 28.51 0.80 o -3 -2 2 27.13 29.03 0.72 o -2 -2 2 7.51 8.35 0.23 o -1 -2 2 454.88 442.39 10.44 o 0 -2 2 191.77 181.70 9.74 o 1 -2 2 748.85 775.85 15.12 o 2 -2 2 40.52 43.91 0.83 o 3 -2 2 119.19 131.90 1.97 o 4 -2 2 9.16 9.52 0.34 o 5 -2 2 11.98 11.69 0.36 o -4 -1 2 38.28 36.14 0.91 o -3 -1 2 160.35 161.93 2.20 o -2 -1 2 331.92 343.23 3.85 o -1 -1 2 226.25 226.15 2.52 o 0 -1 2 763.20 704.20 26.78 o 1 -1 2 119.00 123.19 1.50 o 2 -1 2 335.26 374.16 4.21 o 3 -1 2 22.75 25.68 0.68 o 4 -1 2 18.41 18.75 0.48 o 5 -1 2 12.25 13.15 0.39 o -6 0 2 12.18 11.74 0.29 o -5 0 2 93.32 87.76 1.59 o -4 0 2 168.12 161.40 2.35 o -3 0 2 49.05 42.36 0.61 o -2 0 2 24.59 24.88 0.37 o -1 0 2 1551.51 1389.54 106.04 o 0 0 2 279.14 281.58 4.19 o 1 0 2 6093.75 7289.14 330.46 o 2 0 2 61.00 71.22 2.16 o 3 0 2 14.51 18.90 0.41 o 4 0 2 4.27 5.46 0.13 o 5 0 2 0.09 0.04 0.05 o -6 1 2 4.32 4.26 0.14 o -5 1 2 22.62 24.31 0.73 o -4 1 2 38.62 35.65 0.89 o -3 1 2 160.53 153.88 2.11 o -2 1 2 333.61 333.99 3.76 o -1 1 2 226.87 225.29 2.52 o 0 1 2 765.17 737.11 52.75 o 1 1 2 118.92 114.16 1.41 o 2 1 2 336.67 354.46 4.02 o 3 1 2 22.62 25.06 0.68 o 4 1 2 18.42 18.48 0.48 o 5 1 2 12.26 14.29 0.41 o -5 2 2 3.02 2.85 0.15 o -4 2 2 29.36 27.15 0.78 o -3 2 2 26.91 26.75 0.69 o -2 2 2 7.70 8.08 0.22 o -1 2 2 454.75 436.72 10.39 o 0 2 2 190.29 172.77 4.18 o 1 2 2 749.34 733.34 14.64 o 2 2 2 40.89 39.92 0.78 o 3 2 2 118.86 124.58 1.90 o 4 2 2 9.24 8.24 0.26 o 5 2 2 11.88 12.17 0.36 o -5 3 2 25.97 27.76 0.76 o -4 3 2 45.04 42.17 1.03 o -3 3 2 2.61 3.20 0.13 o -2 3 2 128.85 133.16 1.85 o -1 3 2 2.61 5.23 0.17 o 0 3 2 185.02 178.18 3.48 o 1 3 2 23.41 24.44 0.55 o 2 3 2 37.10 34.30 0.76 o 3 3 2 7.26 7.84 0.24 o 4 3 2 39.46 39.82 1.01 o 5 3 2 2.54 2.65 0.14 o -5 4 2 16.18 15.73 0.39 o -4 4 2 22.63 19.28 0.49 o -3 4 2 3.43 2.96 0.13 o -2 4 2 10.29 12.72 0.34 o -1 4 2 352.28 353.06 4.12 o 0 4 2 192.54 170.66 1.57 o 1 4 2 169.49 162.66 2.18 o 2 4 2 165.64 158.81 2.25 o 3 4 2 2.58 2.14 0.12 o 4 4 2 3.09 2.68 0.15 o 5 4 2 12.42 12.37 0.33 o -5 5 2 7.66 7.49 0.24 o -4 5 2 5.30 4.78 0.20 o -3 5 2 43.19 40.07 1.01 o -2 5 2 7.22 8.87 0.31 o -1 5 2 9.99 6.61 0.21 o 0 5 2 95.81 88.29 1.04 o 1 5 2 40.97 37.02 0.87 o 2 5 2 25.42 18.55 0.46 o 3 5 2 17.52 16.49 0.46 o 4 5 2 3.17 3.32 0.16 o -4 6 2 5.90 5.77 0.20 o -3 6 2 2.21 1.97 0.13 o -2 6 2 0.75 0.55 0.07 o -1 6 2 72.39 65.23 1.31 o 0 6 2 115.16 96.35 2.40 o 1 6 2 114.20 98.92 1.71 o 2 6 2 20.76 16.48 0.45 o 3 6 2 25.21 23.49 0.56 o 4 6 2 7.16 6.46 0.21 o -4 7 2 1.73 1.96 0.10 o -3 7 2 36.98 37.18 0.92 o -2 7 2 12.35 12.60 0.39 o -1 7 2 24.74 22.66 0.55 o 0 7 2 67.80 59.19 2.20 o 1 7 2 7.68 6.00 0.22 o 2 7 2 28.81 25.07 0.77 o 3 7 2 9.32 8.69 0.30 o -3 8 2 7.14 6.93 0.22 o -2 8 2 5.20 4.06 0.17 o -1 8 2 5.35 4.78 0.19 o 0 8 2 3.25 2.83 0.11 o 1 8 2 18.15 15.91 0.42 o 2 8 2 7.68 8.56 0.28 o 3 8 2 5.91 5.68 0.16 o -1 9 2 4.07 4.45 0.15 o 0 9 2 3.87 4.41 0.11 o 1 9 2 0.32 0.56 0.06 o -3 -8 3 0.85 1.15 0.08 o -2 -8 3 4.95 6.12 0.20 o -1 -8 3 30.67 33.96 0.87 o 0 -8 3 9.85 12.75 0.27 o 1 -8 3 17.54 17.69 0.44 o 2 -8 3 20.77 24.99 0.68 o -4 -7 3 2.03 2.53 0.11 o -3 -7 3 6.22 5.75 0.21 o -2 -7 3 34.87 35.47 0.93 o -1 -7 3 0.01 0.17 0.07 o 0 -7 3 9.73 12.43 0.28 o 1 -7 3 36.86 36.89 0.96 o 2 -7 3 11.61 13.13 0.39 o 3 -7 3 0.64 0.59 0.08 o -4 -6 3 3.00 3.64 0.15 o -3 -6 3 49.97 54.38 1.19 o -2 -6 3 72.12 72.08 1.44 o -1 -6 3 47.58 45.94 1.07 o 0 -6 3 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