#------------------------------------------------------------------------------ #$Date: 2016-04-03 03:54:30 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181121 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/00/2220026.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_2220026_Fobs loop_ _publ_author_name 'Chen, Shao-Yuan' 'Huang, Chao' 'Zhang, Chu-Long' 'Chen, Yu-Zhe' 'Lin, Fu-Cheng' _publ_section_title ; Bostrycin ; _journal_coeditor_code XU2453 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2226 _journal_volume 64 _journal_year 2008 _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 102.120 _cell_angle_gamma 90.000 _cell_length_a 8.2802 _cell_length_b 6.6441 _cell_length_c 13.1535 _exptl_crystal_F_000 352.00 _reflns_d_resolution_high 0.8108 _cod_data_source_file xu2453Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' chsy in' _shelx_refln_list_code 4 _shelx_f_calc_maximum 191.22 _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 0 0 1761.46 1610.96 16.34 o 3 0 0 112.77 98.71 1.91 o 4 0 0 0.68 2.40 1.14 o 5 0 0 118.27 120.05 2.55 o 6 0 0 40.49 42.16 2.45 o 7 0 0 240.61 232.03 5.27 o 8 0 0 22.04 21.90 2.76 o 9 0 0 0.26 1.10 2.22 o 1 1 0 5223.01 4748.65 30.83 o 2 1 0 21.41 18.70 1.09 o 3 1 0 180.01 156.28 1.70 o 4 1 0 0.33 0.17 0.58 o 5 1 0 83.08 89.45 1.70 o 6 1 0 17.31 18.19 1.23 o 7 1 0 595.91 619.36 6.54 o 8 1 0 1.68 2.21 1.68 o 9 1 0 6.90 5.54 2.36 o 0 2 0 36563.33 36387.48 727.18 o 1 2 0 261.77 254.62 1.67 o 2 2 0 181.10 142.20 1.63 o 3 2 0 120.04 121.20 1.43 o 4 2 0 129.22 139.71 2.11 o 5 2 0 320.64 319.76 4.14 o 6 2 0 132.06 135.57 2.98 o 7 2 0 326.61 317.38 5.35 o 8 2 0 46.18 48.45 3.92 o 9 2 0 3.85 3.15 2.38 o 1 3 0 1354.07 1463.29 8.30 o 2 3 0 85.49 76.66 2.05 o 3 3 0 93.87 88.54 1.27 o 4 3 0 6.92 7.98 0.62 o 5 3 0 24.56 23.86 0.91 o 6 3 0 8.82 9.90 1.07 o 7 3 0 279.73 299.75 3.93 o 8 3 0 11.11 11.32 1.29 o 9 3 0 3.61 2.49 1.23 o 0 4 0 6302.81 6650.71 63.39 o 1 4 0 2.97 4.40 0.61 o 2 4 0 43.16 44.53 0.76 o 3 4 0 0.69 1.06 0.64 o 4 4 0 60.55 64.18 1.17 o 5 4 0 57.60 58.00 1.29 o 6 4 0 54.99 54.76 1.61 o 7 4 0 125.88 122.54 3.36 o 8 4 0 13.08 13.89 1.41 o 1 5 0 313.76 331.75 2.74 o 2 5 0 20.84 22.76 0.85 o 3 5 0 20.59 21.16 0.84 o 4 5 0 10.40 13.39 1.19 o 5 5 0 5.63 5.08 0.92 o 6 5 0 20.94 20.60 1.06 o 7 5 0 92.59 99.54 2.07 o 0 6 0 830.36 853.95 13.40 o 1 6 0 118.65 113.71 1.66 o 2 6 0 24.68 23.33 0.96 o 3 6 0 23.43 20.19 1.07 o 4 6 0 0.77 0.00 0.71 o 5 6 0 19.93 19.58 2.10 o 6 6 0 9.50 6.30 2.07 o 1 7 0 74.93 73.70 1.41 o 2 7 0 2.19 1.65 0.82 o 3 7 0 1.64 0.69 0.84 o 4 7 0 2.39 0.57 0.85 o 5 7 0 0.06 0.20 0.81 o 0 8 0 160.36 147.94 5.16 o 1 8 0 28.30 28.06 1.28 o 2 8 0 0.33 0.19 0.77 o -10 0 1 1.51 2.24 3.26 o -9 0 1 8.02 2.04 4.51 o -8 0 1 73.50 69.51 3.82 o -7 0 1 0.22 0.29 1.29 o -6 0 1 0.05 0.48 1.31 o -5 0 1 0.73 0.18 0.89 o -4 0 1 206.24 190.77 3.01 o -3 0 1 467.60 521.96 10.69 o -2 0 1 553.03 501.79 5.59 o 1 0 1 619.24 656.32 8.20 o 2 0 1 11.60 4.44 0.77 o 3 0 1 0.53 0.17 0.66 o 4 0 1 141.87 126.09 2.36 o 5 0 1 251.79 251.48 4.28 o 6 0 1 475.78 481.39 7.51 o 7 0 1 1539.94 1534.01 19.49 o 8 0 1 0.25 1.35 2.66 o 9 0 1 1.52 0.65 1.79 o -10 1 1 3.75 4.23 2.32 o -9 1 1 84.69 90.42 3.84 o -8 1 1 34.00 37.47 2.11 o -7 1 1 23.30 21.03 1.90 o -6 1 1 66.95 63.46 2.07 o -5 1 1 82.76 83.02 2.36 o -4 1 1 357.94 362.89 4.28 o -3 1 1 1051.66 1019.63 9.05 o -2 1 1 356.03 340.89 3.92 o -1 1 1 1756.17 1672.46 11.13 o 0 1 1 715.78 653.66 9.39 o 1 1 1 969.72 1010.05 6.85 o 2 1 1 156.87 148.77 1.57 o 3 1 1 124.18 112.85 2.18 o 4 1 1 94.27 90.52 1.61 o 5 1 1 4.24 3.67 0.98 o 6 1 1 2013.71 2026.92 17.60 o 7 1 1 332.02 328.21 4.50 o 8 1 1 2.28 2.50 1.34 o 9 1 1 1.66 0.00 1.40 o -9 2 1 10.71 11.88 2.40 o -8 2 1 38.68 45.67 2.28 o -7 2 1 1.26 1.86 1.41 o -6 2 1 14.05 14.73 1.62 o -5 2 1 6.02 6.84 1.06 o -4 2 1 238.75 239.22 2.43 o -3 2 1 676.13 709.96 5.69 o -2 2 1 391.27 380.94 2.44 o -1 2 1 385.29 393.52 2.30 o 0 2 1 2885.40 2903.68 19.26 o 1 2 1 331.33 320.49 2.05 o 2 2 1 413.71 412.23 4.68 o 3 2 1 107.83 104.68 1.36 o 4 2 1 32.20 27.28 1.32 o 5 2 1 20.99 20.59 1.28 o 6 2 1 198.49 206.47 4.03 o 7 2 1 828.16 817.12 16.24 o 8 2 1 6.34 4.18 2.28 o 9 2 1 2.03 1.01 1.55 o -9 3 1 36.44 36.72 1.71 o -8 3 1 19.60 20.64 2.04 o -7 3 1 22.57 25.00 1.84 o -6 3 1 39.70 38.48 1.38 o -5 3 1 21.02 20.81 0.88 o -4 3 1 16.45 16.42 0.83 o -3 3 1 106.92 97.24 1.45 o -2 3 1 214.18 210.50 1.62 o -1 3 1 732.01 812.89 4.59 o 0 3 1 23.32 33.89 0.59 o 1 3 1 367.54 370.20 2.39 o 2 3 1 23.78 26.32 0.84 o 3 3 1 46.02 46.12 0.90 o 4 3 1 42.58 42.43 1.00 o 5 3 1 31.37 28.93 1.43 o 6 3 1 944.96 985.67 13.29 o 7 3 1 266.11 274.21 8.70 o 8 3 1 22.33 25.02 1.86 o 9 3 1 5.96 3.24 2.19 o -8 4 1 9.81 8.55 1.73 o -7 4 1 11.33 12.61 1.30 o -6 4 1 1.03 1.74 0.71 o -5 4 1 2.47 2.86 0.64 o -4 4 1 52.07 50.18 1.28 o -3 4 1 93.25 92.42 1.34 o -2 4 1 0.05 0.03 0.31 o -1 4 1 564.18 602.72 4.12 o 0 4 1 779.56 808.33 5.39 o 1 4 1 409.08 408.11 2.78 o 2 4 1 101.17 100.64 1.36 o 3 4 1 35.66 38.97 1.18 o 4 4 1 3.05 1.88 0.78 o 5 4 1 4.16 3.91 0.71 o 6 4 1 156.85 170.98 2.77 o 7 4 1 358.47 364.18 4.52 o 8 4 1 0.43 0.28 0.81 o -8 5 1 4.09 3.38 1.35 o -7 5 1 39.65 40.68 1.49 o -6 5 1 12.54 12.09 0.95 o -5 5 1 28.44 28.76 1.42 o -4 5 1 61.23 63.68 1.75 o -3 5 1 69.76 67.27 1.35 o -2 5 1 16.99 15.33 0.77 o -1 5 1 109.19 118.38 1.48 o 0 5 1 118.06 112.46 1.39 o 1 5 1 15.58 16.46 0.83 o 2 5 1 23.54 24.05 0.97 o 3 5 1 12.87 14.01 1.02 o 4 5 1 12.85 13.81 1.30 o 5 5 1 6.29 5.70 0.97 o 6 5 1 390.52 401.05 4.21 o 7 5 1 94.88 100.82 2.70 o -6 6 1 0.39 0.09 0.75 o -5 6 1 1.83 0.93 0.91 o -4 6 1 3.73 2.55 0.92 o -3 6 1 22.28 24.49 1.08 o -2 6 1 38.57 38.26 1.26 o -1 6 1 119.02 123.92 1.66 o 0 6 1 247.70 241.96 2.59 o 1 6 1 10.61 11.92 1.69 o 2 6 1 41.86 39.71 1.36 o 3 6 1 3.06 2.57 0.89 o 4 6 1 15.75 13.39 1.84 o 5 6 1 12.30 13.05 1.39 o 6 6 1 45.50 45.16 1.61 o -5 7 1 1.52 0.76 1.08 o -4 7 1 4.09 1.70 1.73 o -3 7 1 4.05 2.97 1.07 o -2 7 1 8.74 5.91 0.94 o -1 7 1 114.05 106.46 1.73 o 0 7 1 13.09 14.51 1.03 o 1 7 1 3.64 2.92 0.87 o 2 7 1 4.58 2.61 1.09 o 3 7 1 1.10 0.64 0.93 o 4 7 1 2.91 1.36 0.81 o 5 7 1 5.77 2.48 1.15 o -2 8 1 8.76 6.31 1.21 o -1 8 1 53.36 54.37 1.91 o 0 8 1 69.71 63.36 1.74 o 1 8 1 3.58 1.97 0.96 o -10 0 2 0.26 0.00 3.85 o -9 0 2 3.65 5.58 3.05 o -8 0 2 7.81 5.59 1.92 o -7 0 2 109.97 103.79 3.09 o -6 0 2 5.19 4.23 2.28 o -5 0 2 98.96 116.73 2.56 o -4 0 2 668.38 765.51 8.73 o -3 0 2 259.91 274.10 5.38 o -2 0 2 101.93 114.43 3.63 o -1 0 2 51.53 33.74 0.49 o 0 0 2 3.81 8.98 0.45 o 1 0 2 162.76 161.20 1.86 o 2 0 2 539.04 588.61 6.40 o 3 0 2 857.44 896.10 9.57 o 4 0 2 16.93 18.53 1.21 o 5 0 2 2.37 2.05 1.10 o 6 0 2 6.44 9.96 2.57 o 7 0 2 4.80 6.27 1.92 o 8 0 2 5.76 6.27 1.95 o 9 0 2 5.46 4.18 4.29 o -10 1 2 1.27 0.74 2.23 o -9 1 2 25.15 29.10 2.36 o -8 1 2 3.53 2.82 1.50 o -7 1 2 8.78 8.25 1.48 o -6 1 2 73.24 75.33 1.99 o -5 1 2 31.77 28.82 1.33 o -4 1 2 589.59 694.27 7.22 o -3 1 2 296.81 336.80 3.55 o -2 1 2 1902.97 1861.20 13.27 o -1 1 2 2080.03 1944.72 11.01 o 0 1 2 761.68 707.23 5.02 o 1 1 2 399.99 372.63 2.79 o 2 1 2 118.12 110.16 1.41 o 3 1 2 425.18 457.93 3.71 o 4 1 2 373.69 347.11 3.44 o 5 1 2 14.80 14.02 0.97 o 6 1 2 173.23 173.12 2.70 o 7 1 2 157.05 156.86 2.61 o 8 1 2 20.79 20.06 1.75 o 9 1 2 1.33 1.28 1.59 o -9 2 2 15.03 15.13 2.39 o -8 2 2 0.79 0.80 1.37 o -7 2 2 16.82 17.28 1.82 o -6 2 2 49.18 48.13 1.99 o -5 2 2 207.12 218.38 2.60 o -4 2 2 315.50 371.86 2.94 o -3 2 2 120.54 131.20 1.36 o -2 2 2 464.53 472.45 2.73 o -1 2 2 251.91 225.45 1.46 o 0 2 2 333.72 311.71 2.68 o 1 2 2 332.29 324.88 2.35 o 2 2 2 237.23 256.27 3.48 o 3 2 2 258.49 261.36 2.85 o 4 2 2 28.86 30.69 1.18 o 5 2 2 19.37 21.71 1.59 o 6 2 2 73.94 75.71 2.12 o 7 2 2 0.31 0.97 1.21 o 8 2 2 7.14 6.96 2.63 o 9 2 2 1.41 1.52 1.71 o -9 3 2 1.99 1.73 0.95 o -8 3 2 16.24 18.63 1.11 o -7 3 2 2.63 2.78 0.90 o -6 3 2 58.18 64.87 1.63 o -5 3 2 30.14 33.90 1.03 o -4 3 2 481.99 522.64 4.36 o -3 3 2 249.66 265.27 2.35 o -2 3 2 246.49 236.64 1.82 o -1 3 2 467.53 471.18 2.95 o 0 3 2 167.23 172.56 1.24 o 1 3 2 40.24 40.09 0.58 o 2 3 2 62.08 63.34 0.87 o 3 3 2 138.95 149.94 1.68 o 4 3 2 21.21 17.39 0.81 o 5 3 2 64.46 61.44 1.46 o 6 3 2 225.36 235.89 3.25 o 7 3 2 79.48 85.03 2.10 o 8 3 2 20.49 19.26 1.60 o -8 4 2 5.14 4.70 1.24 o -7 4 2 0.70 1.18 0.72 o -6 4 2 20.88 18.76 1.74 o -5 4 2 61.27 62.36 1.19 o -4 4 2 216.78 232.32 2.41 o -3 4 2 148.01 151.64 1.52 o -2 4 2 185.59 188.93 1.69 o -1 4 2 174.37 173.49 1.58 o 0 4 2 42.48 34.52 0.66 o 1 4 2 22.97 21.68 0.68 o 2 4 2 125.05 128.22 1.64 o 3 4 2 18.99 19.41 0.95 o 4 4 2 49.43 54.43 1.11 o 5 4 2 21.80 22.04 1.03 o 6 4 2 96.63 97.69 1.80 o 7 4 2 3.30 3.28 1.06 o 8 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-2 8 2 2.20 1.53 0.92 o -1 8 2 8.23 4.12 1.51 o 0 8 2 0.59 0.09 0.64 o 1 8 2 1.87 1.03 0.73 o -10 0 3 0.26 0.00 2.85 o -9 0 3 0.67 0.06 2.18 o -8 0 3 0.79 0.00 3.57 o -7 0 3 42.38 39.89 3.37 o -6 0 3 31.25 34.97 2.61 o -5 0 3 1078.31 1140.02 13.27 o -4 0 3 577.57 564.54 10.75 o -3 0 3 903.80 915.40 12.47 o -2 0 3 128.53 136.62 1.41 o -1 0 3 0.25 0.35 0.33 o 0 0 3 341.51 295.55 3.10 o 1 0 3 54.13 61.59 1.15 o 2 0 3 38.16 41.16 1.43 o 3 0 3 3433.33 3709.14 40.70 o 4 0 3 535.59 550.62 6.61 o 5 0 3 117.16 117.91 2.94 o 6 0 3 15.04 18.27 2.31 o 7 0 3 8.59 7.57 1.72 o 8 0 3 5.59 4.35 1.90 o 9 0 3 0.18 0.58 2.94 o -10 1 3 9.73 10.86 2.79 o -9 1 3 3.97 3.79 1.77 o -8 1 3 3.10 4.42 1.76 o -7 1 3 3.08 2.76 1.28 o -6 1 3 150.38 147.15 2.90 o -5 1 3 31.55 34.26 1.77 o -4 1 3 2005.04 2294.22 20.59 o -3 1 3 222.58 245.63 2.68 o -2 1 3 1466.11 1438.71 9.27 o -1 1 3 247.24 209.22 1.58 o 0 1 3 89.26 93.24 1.26 o 1 1 3 170.95 170.60 1.95 o 2 1 3 1962.54 2152.78 15.67 o 3 1 3 117.65 132.50 1.55 o 4 1 3 9.42 8.50 0.89 o 5 1 3 10.23 10.52 0.95 o 6 1 3 35.51 32.66 1.63 o 7 1 3 1.04 0.99 1.18 o 8 1 3 5.55 5.97 1.75 o 9 1 3 6.67 6.51 1.82 o -9 2 3 1.82 0.27 1.55 o -8 2 3 18.42 23.25 3.04 o -7 2 3 6.21 5.24 1.41 o -6 2 3 6.67 7.01 0.88 o -5 2 3 240.64 262.65 2.16 o -4 2 3 890.72 908.30 8.64 o -3 2 3 28.73 23.54 0.82 o -2 2 3 100.89 94.60 0.97 o -1 2 3 389.67 377.38 2.41 o 0 2 3 510.82 498.85 6.48 o 1 2 3 91.13 80.25 0.94 o 2 2 3 710.51 727.61 6.91 o 3 2 3 879.65 988.40 8.88 o 4 2 3 126.88 130.06 2.05 o 5 2 3 246.49 232.84 3.45 o 6 2 3 39.33 37.41 1.40 o 7 2 3 3.72 3.83 1.36 o 8 2 3 20.58 20.58 6.29 o 9 2 3 1.89 1.73 1.96 o -9 3 3 2.61 1.50 1.23 o -8 3 3 10.66 14.04 1.12 o -7 3 3 11.12 10.19 0.75 o -6 3 3 67.12 64.62 1.20 o -5 3 3 102.80 105.32 1.47 o -4 3 3 648.10 724.32 5.44 o -3 3 3 193.16 180.21 1.83 o -2 3 3 177.89 158.78 1.58 o -1 3 3 71.77 64.00 0.79 o 0 3 3 48.55 49.09 0.57 o 1 3 3 85.61 91.07 1.11 o 2 3 3 547.45 596.97 4.51 o 3 3 3 60.14 60.10 1.32 o 4 3 3 5.77 8.97 1.05 o 5 3 3 0.14 0.00 0.80 o 6 3 3 22.70 23.82 1.56 o 7 3 3 3.93 4.47 1.21 o 8 3 3 6.16 6.24 1.34 o -8 4 3 1.49 1.10 1.08 o -7 4 3 8.08 7.57 0.77 o -6 4 3 7.07 7.75 0.69 o -5 4 3 111.34 112.01 1.59 o -4 4 3 170.81 170.38 2.41 o -3 4 3 81.56 82.26 1.19 o -2 4 3 24.32 24.49 0.95 o -1 4 3 114.55 117.70 1.24 o 0 4 3 38.90 34.62 0.73 o 1 4 3 143.61 143.84 1.50 o 2 4 3 100.26 97.95 1.28 o 3 4 3 560.58 587.77 4.65 o 4 4 3 173.66 173.46 2.85 o 5 4 3 32.10 34.25 1.23 o 6 4 3 4.38 4.74 1.03 o 7 4 3 5.12 4.22 1.21 o 8 4 3 1.82 1.49 1.16 o -8 5 3 6.44 6.21 1.47 o -7 5 3 9.97 10.72 1.89 o -6 5 3 11.61 12.82 1.15 o -5 5 3 85.58 87.34 2.29 o -4 5 3 130.77 142.40 2.41 o -3 5 3 31.19 29.01 0.88 o -2 5 3 6.84 6.75 0.63 o -1 5 3 12.09 10.67 0.70 o 0 5 3 1.50 1.04 0.54 o 1 5 3 1.78 1.98 0.46 o 2 5 3 36.29 41.15 1.10 o 3 5 3 3.60 5.48 0.58 o 4 5 3 58.24 64.49 1.20 o 5 5 3 11.22 12.00 1.00 o 6 5 3 0.49 0.51 0.70 o 7 5 3 7.36 6.01 1.22 o -6 6 3 7.14 3.60 1.55 o -5 6 3 2.65 2.42 1.51 o -4 6 3 69.29 70.60 2.00 o -3 6 3 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