#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2209684.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_2209684_Fobs loop_ _publ_author_name 'Bonnet, Arnaud' 'Jones, William' 'Motherwell, W. D. Samuel' _publ_section_title ; allo-Inositol ; _journal_coeditor_code WN2031 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2578 _journal_page_last o2579 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.142 _cell_angle_gamma 90.000 _cell_length_a 4.9520 _cell_length_b 11.3145 _cell_length_c 12.7326 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.7720 _[local]_cod_data_source_file wn2031Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wj0429 in ?' _shelx_refln_list_code 4 _shelx_f_calc_maximum 85.85 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 5486.76 5739.34 148.80 o 4 0 0 1229.37 1312.54 48.17 o 6 0 0 87.29 114.07 7.19 o 1 1 0 489.41 76.34 130.55 o 2 1 0 459.49 490.50 8.05 o 3 1 0 0.02 0.81 0.72 o 4 1 0 4.33 7.66 1.37 o 5 1 0 36.51 43.33 1.56 o 6 1 0 48.26 57.22 5.45 o 0 2 0 3795.77 43.92 1740.72 o 1 2 0 943.12 616.26 282.46 o 2 2 0 334.87 375.63 8.49 o 3 2 0 34.39 38.15 0.94 o 4 2 0 46.74 63.10 2.88 o 5 2 0 6.32 9.01 1.49 o 6 2 0 38.63 37.44 2.50 o 1 3 0 801.69 763.71 14.70 o 2 3 0 49.97 52.94 1.07 o 3 3 0 53.92 47.69 1.02 o 4 3 0 0.59 2.67 1.00 o 5 3 0 154.90 171.85 5.42 o 6 3 0 42.26 40.74 3.70 o 1 4 0 2.08 1.44 0.82 o 2 4 0 1309.05 1366.29 24.08 o 3 4 0 86.48 78.69 2.93 o 4 4 0 765.06 801.15 19.95 o 5 4 0 38.08 40.89 2.06 o 6 4 0 228.05 247.02 11.48 o 1 5 0 3964.01 3973.11 70.43 o 2 5 0 227.57 218.81 4.30 o 3 5 0 429.16 399.83 7.94 o 4 5 0 6.09 5.50 1.23 o 5 5 0 218.56 212.50 7.40 o 6 5 0 66.56 67.07 5.87 o 0 6 0 1195.28 1234.97 41.51 o 1 6 0 58.70 52.00 1.23 o 2 6 0 358.88 397.15 8.21 o 3 6 0 86.19 86.17 2.12 o 4 6 0 157.72 166.10 6.73 o 5 6 0 28.95 25.31 1.98 o 1 7 0 0.32 -0.63 0.86 o 2 7 0 136.58 127.56 2.98 o 3 7 0 167.84 166.12 5.30 o 4 7 0 0.47 0.07 0.80 o 5 7 0 23.93 18.45 1.62 o 0 8 0 533.70 533.23 14.51 o 1 8 0 23.10 24.29 1.18 o 2 8 0 117.40 127.51 4.12 o 3 8 0 9.41 12.26 1.52 o 4 8 0 149.96 178.17 6.80 o 5 8 0 2.11 4.23 2.15 o 1 9 0 853.38 941.39 30.86 o 2 9 0 13.94 11.78 1.27 o 3 9 0 29.07 32.52 3.21 o 4 9 0 16.58 17.25 2.89 o 5 9 0 104.09 113.34 5.99 o 0 10 0 324.51 261.12 9.87 o 1 10 0 5.03 2.90 1.95 o 2 10 0 0.30 4.43 1.48 o 3 10 0 138.08 143.69 5.29 o 4 10 0 55.47 67.36 3.58 o 1 11 0 1.50 3.54 1.21 o 2 11 0 1.26 1.45 1.22 o 3 11 0 84.57 91.69 3.76 o 4 11 0 0.00 -0.23 1.49 o 0 12 0 237.93 227.96 10.93 o 1 12 0 3.15 6.40 3.67 o 2 12 0 215.58 213.07 7.16 o 3 12 0 6.36 5.29 2.25 o 1 13 0 59.37 57.16 5.54 o 2 13 0 13.73 11.96 2.03 o 0 14 0 254.79 288.81 18.53 o 1 14 0 0.00 1.03 1.60 o -5 0 1 359.61 328.63 13.14 o -3 0 1 2077.78 2331.25 59.89 o -1 0 1 1315.59 96.42 620.41 o 1 0 1 1220.76 1155.12 43.99 o 3 0 1 1032.73 1168.09 35.06 o 5 0 1 9.64 8.38 0.82 o -6 1 1 25.40 22.47 2.75 o -5 1 1 13.06 13.63 1.07 o -4 1 1 1.51 1.63 0.72 o -3 1 1 249.53 322.60 7.48 o -2 1 1 407.41 457.71 6.91 o 1 1 1 4346.73 4021.46 163.97 o 2 1 1 115.51 127.41 2.42 o 3 1 1 5085.52 5413.67 101.33 o 4 1 1 12.97 12.36 0.83 o 5 1 1 0.53 9.49 1.51 o 6 1 1 3.19 3.20 1.71 o -6 2 1 5.07 4.14 2.78 o -5 2 1 1.29 1.25 0.94 o -4 2 1 222.28 216.48 6.22 o -3 2 1 40.28 51.21 1.18 o -2 2 1 1918.08 1855.79 29.54 o -1 2 1 464.13 438.65 9.04 o 0 2 1 46.68 44.66 9.07 o 1 2 1 703.88 549.42 89.98 o 2 2 1 0.30 4.20 1.52 o 3 2 1 29.29 35.19 1.76 o 4 2 1 373.06 344.54 20.16 o 5 2 1 7.30 5.23 1.91 o 6 2 1 21.74 14.53 1.98 o -6 3 1 18.52 20.30 1.71 o -5 3 1 2.74 1.62 2.50 o -4 3 1 276.06 279.54 6.74 o -3 3 1 710.68 718.19 11.90 o -2 3 1 282.84 323.34 5.71 o -1 3 1 587.70 572.16 10.04 o 0 3 1 129.19 117.11 9.00 o 1 3 1 134.08 142.95 3.64 o 2 3 1 18.09 18.67 0.94 o 3 3 1 1902.40 1904.03 30.84 o 4 3 1 48.11 46.65 2.66 o 5 3 1 7.66 10.05 3.07 o 6 3 1 13.56 14.33 2.35 o -6 4 1 3.23 -0.89 1.35 o -5 4 1 88.01 75.61 2.96 o -4 4 1 116.90 121.60 2.97 o -3 4 1 574.25 590.46 10.44 o -2 4 1 494.38 490.41 9.07 o -1 4 1 15.05 10.82 0.77 o 0 4 1 14.14 18.77 0.60 o 1 4 1 28.82 31.11 1.19 o 2 4 1 173.80 166.75 3.99 o 3 4 1 328.61 352.60 6.51 o 4 4 1 843.94 838.39 19.75 o 5 4 1 0.15 1.57 2.49 o 6 4 1 60.96 55.26 9.51 o -6 5 1 4.88 5.42 1.89 o -5 5 1 2.58 2.97 3.00 o -4 5 1 698.22 716.59 21.66 o -3 5 1 14.16 20.69 1.26 o -2 5 1 0.27 0.68 0.43 o -1 5 1 2398.96 2308.84 38.60 o 0 5 1 3.55 2.59 0.57 o 1 5 1 209.96 245.24 4.18 o 2 5 1 72.92 70.23 1.62 o 3 5 1 1145.53 1145.11 23.07 o 4 5 1 30.13 28.58 1.00 o 5 5 1 24.22 35.35 1.98 o 6 5 1 16.08 14.24 2.08 o -5 6 1 25.55 22.85 1.90 o -4 6 1 254.38 245.09 6.78 o -3 6 1 81.90 85.35 2.93 o -2 6 1 8.73 14.90 1.40 o -1 6 1 228.74 248.15 4.83 o 0 6 1 39.68 34.67 1.67 o 1 6 1 615.32 628.29 11.80 o 2 6 1 306.11 292.97 5.75 o 3 6 1 85.29 88.12 2.41 o 4 6 1 1613.37 1557.88 40.75 o 5 6 1 1.01 1.64 1.51 o -5 7 1 1.23 -0.30 1.94 o -4 7 1 47.22 44.24 1.72 o -3 7 1 396.73 380.88 8.42 o -2 7 1 9.92 9.24 0.76 o -1 7 1 28.62 28.53 1.15 o 0 7 1 26.19 23.54 1.03 o 1 7 1 35.00 22.96 0.86 o 2 7 1 185.96 183.16 5.39 o 3 7 1 346.58 348.20 9.91 o 4 7 1 0.01 2.17 1.98 o 5 7 1 17.65 10.64 1.93 o -5 8 1 6.38 4.89 1.29 o -4 8 1 47.75 54.32 2.50 o -3 8 1 1.67 2.01 0.74 o -2 8 1 59.05 65.79 2.33 o -1 8 1 212.62 208.88 6.29 o 0 8 1 4.82 3.97 0.66 o 1 8 1 11.98 11.75 0.75 o 2 8 1 512.92 480.10 23.57 o 3 8 1 3.49 2.64 1.29 o 4 8 1 98.01 105.85 4.03 o 5 8 1 0.71 -0.02 1.20 o -5 9 1 31.00 28.19 2.13 o -4 9 1 380.56 419.99 14.20 o -3 9 1 0.19 1.09 0.99 o -2 9 1 25.47 17.84 1.36 o -1 9 1 49.52 56.60 2.88 o 0 9 1 34.46 36.18 1.73 o 1 9 1 43.29 36.96 1.75 o 2 9 1 97.62 95.09 3.40 o 3 9 1 0.76 1.80 1.13 o 4 9 1 13.91 15.48 1.65 o 5 9 1 88.35 94.18 6.71 o -4 10 1 32.02 36.38 3.60 o -3 10 1 1.83 0.58 1.45 o -2 10 1 33.08 42.45 1.90 o -1 10 1 0.61 -0.25 1.08 o 0 10 1 282.74 262.31 7.38 o 1 10 1 51.68 59.32 3.50 o 2 10 1 81.57 84.18 3.05 o 3 10 1 12.46 16.05 1.91 o 4 10 1 638.94 652.38 27.58 o -4 11 1 15.48 11.67 2.04 o -3 11 1 162.60 149.04 9.89 o -2 11 1 13.26 13.73 1.52 o -1 11 1 85.37 73.98 5.88 o 0 11 1 0.07 -0.66 1.34 o 1 11 1 500.41 480.72 14.22 o 2 11 1 53.04 59.18 5.09 o 3 11 1 402.53 388.68 13.29 o 4 11 1 2.63 -0.18 1.82 o -3 12 1 18.68 20.18 1.91 o -2 12 1 1.28 2.16 1.63 o -1 12 1 14.36 19.71 1.84 o 0 12 1 54.28 54.39 2.53 o 1 12 1 17.82 15.73 1.57 o 2 12 1 508.85 548.64 21.00 o 3 12 1 10.90 13.21 1.92 o -2 13 1 14.98 17.35 2.64 o -1 13 1 2.01 0.35 1.21 o 0 13 1 48.48 56.11 2.88 o 1 13 1 42.52 36.58 2.68 o 2 13 1 29.19 30.56 2.15 o -1 14 1 0.08 2.57 2.68 o 0 14 1 148.90 163.18 13.24 o 1 14 1 5.14 2.17 2.09 o -6 0 2 19.67 16.30 2.90 o -4 0 2 36.39 34.07 2.35 o -2 0 2 57.79 75.51 1.90 o 2 0 2 1201.43 1216.19 31.24 o 4 0 2 15.67 6.53 1.79 o 6 0 2 31.25 39.98 3.66 o -6 1 2 30.18 31.51 5.00 o -5 1 2 11.46 10.95 0.76 o -4 1 2 34.45 24.84 1.54 o -3 1 2 29.52 26.03 0.60 o -2 1 2 2713.84 2608.63 38.08 o -1 1 2 1209.80 1186.50 15.83 o 0 1 2 1718.44 241.73 424.02 o 1 1 2 426.36 403.23 31.99 o 2 1 2 0.88 9.82 2.53 o 3 1 2 21.45 22.60 0.90 o 4 1 2 22.86 14.84 1.13 o 5 1 2 1.78 -0.35 1.63 o 6 1 2 35.83 40.13 2.66 o -6 2 2 0.82 1.28 2.98 o -5 2 2 24.74 27.43 1.65 o -4 2 2 0.08 0.94 1.06 o -3 2 2 31.68 32.40 0.91 o -2 2 2 0.11 1.02 0.36 o -1 2 2 515.40 548.88 8.44 o 0 2 2 446.80 389.47 47.05 o 1 2 2 2137.89 1960.55 29.59 o 2 2 2 134.02 143.45 2.40 o 3 2 2 1.05 0.47 0.64 o 4 2 2 11.89 7.69 0.51 o 5 2 2 0.70 2.43 4.00 o 6 2 2 34.25 32.26 2.46 o -6 3 2 7.71 9.29 1.80 o -5 3 2 15.38 14.76 1.39 o -4 3 2 1.82 2.24 0.43 o -3 3 2 19.23 25.95 1.43 o -2 3 2 1376.03 1410.87 20.74 o -1 3 2 740.25 754.50 13.31 o 0 3 2 568.58 534.33 8.12 o 1 3 2 329.32 364.63 5.97 o 2 3 2 496.11 497.31 11.50 o 3 3 2 68.85 71.19 1.75 o 4 3 2 86.49 81.78 2.81 o 5 3 2 0.11 -0.35 1.14 o 6 3 2 28.66 29.90 3.49 o -6 4 2 9.04 9.00 3.54 o -5 4 2 0.00 -0.91 0.91 o -4 4 2 4.75 6.28 1.08 o -3 4 2 77.97 80.39 1.62 o -2 4 2 16.85 19.02 0.92 o -1 4 2 1742.93 1655.63 27.44 o 0 4 2 9.46 13.12 0.77 o 1 4 2 56.02 72.74 1.67 o 2 4 2 195.61 191.69 3.37 o 3 4 2 63.06 54.36 1.22 o 4 4 2 37.60 31.46 1.95 o 5 4 2 6.99 8.74 2.48 o 6 4 2 61.49 51.24 3.18 o -5 5 2 11.40 15.03 1.48 o -4 5 2 0.00 0.35 0.67 o -3 5 2 125.05 125.28 2.53 o -2 5 2 690.91 622.59 10.24 o -1 5 2 305.24 286.15 4.93 o 0 5 2 105.76 79.30 1.60 o 1 5 2 16.92 22.57 0.91 o 2 5 2 87.73 81.31 3.89 o 3 5 2 189.29 183.75 4.45 o 4 5 2 13.37 9.82 1.18 o 5 5 2 120.80 112.82 4.73 o -5 6 2 10.88 10.71 1.27 o -4 6 2 0.46 -0.22 1.23 o -3 6 2 5.84 3.76 0.76 o -2 6 2 7.41 9.00 0.92 o -1 6 2 585.39 645.00 11.86 o 0 6 2 970.91 950.94 16.25 o 1 6 2 520.28 525.75 10.35 o 2 6 2 51.43 53.66 1.75 o 3 6 2 96.75 98.85 7.79 o 4 6 2 235.68 235.06 6.30 o 5 6 2 52.13 49.37 2.68 o -5 7 2 28.36 24.99 2.09 o -4 7 2 18.75 19.28 3.12 o -3 7 2 26.45 25.52 2.04 o -2 7 2 344.92 341.09 7.72 o -1 7 2 138.09 136.13 3.01 o 0 7 2 45.99 46.84 1.18 o 1 7 2 40.76 42.95 1.23 o 2 7 2 290.65 280.02 7.71 o 3 7 2 70.32 63.12 4.11 o 4 7 2 13.04 11.88 1.59 o 5 7 2 208.50 199.54 9.62 o -5 8 2 20.13 22.94 2.12 o -4 8 2 26.19 26.41 4.14 o -3 8 2 102.16 96.33 4.54 o -2 8 2 5.26 5.35 1.63 o -1 8 2 411.24 403.11 10.93 o 0 8 2 35.02 34.16 2.36 o 1 8 2 43.41 49.33 2.56 o 2 8 2 5.20 4.12 1.13 o 3 8 2 0.01 -0.04 0.55 o 4 8 2 0.83 0.41 1.22 o 5 8 2 109.77 113.14 5.73 o -5 9 2 0.84 -0.43 1.63 o -4 9 2 2.99 -0.89 1.86 o -3 9 2 56.69 63.46 2.57 o -2 9 2 23.47 19.21 2.48 o -1 9 2 0.23 1.41 2.46 o 0 9 2 273.72 269.74 6.38 o 1 9 2 0.03 1.53 1.86 o 2 9 2 101.75 98.53 3.26 o 3 9 2 197.32 197.34 16.10 o 4 9 2 0.63 2.94 1.45 o -4 10 2 2.94 3.83 1.48 o -3 10 2 43.48 36.49 2.00 o -2 10 2 0.93 0.00 0.93 o -1 10 2 2.98 9.77 1.28 o 0 10 2 567.67 571.01 15.66 o 1 10 2 191.24 202.17 5.73 o 2 10 2 60.64 58.42 4.49 o 3 10 2 52.11 56.80 2.45 o 4 10 2 237.62 239.65 11.13 o -4 11 2 46.38 55.19 3.07 o -3 11 2 9.99 7.41 1.31 o -2 11 2 35.71 41.36 2.17 o -1 11 2 18.36 15.82 1.46 o 0 11 2 194.25 192.29 7.21 o 1 11 2 27.52 21.35 2.05 o 2 11 2 1.47 -0.81 1.04 o 3 11 2 371.30 413.72 16.94 o 4 11 2 11.27 7.52 1.98 o -3 12 2 3.31 8.20 1.86 o -2 12 2 8.91 11.31 1.37 o -1 12 2 227.91 222.59 11.34 o 0 12 2 113.14 105.65 4.78 o 1 12 2 0.14 1.84 1.56 o 2 12 2 104.48 100.02 3.79 o 3 12 2 37.25 39.05 2.75 o -2 13 2 3.67 3.30 1.49 o -1 13 2 1.99 2.29 1.73 o 0 13 2 94.32 97.07 4.48 o 1 13 2 22.75 20.30 2.44 o 2 13 2 0.02 -2.25 2.47 o -1 14 2 21.53 24.32 4.84 o 0 14 2 123.30 122.64 6.44 o 1 14 2 24.29 30.27 2.25 o -5 0 3 46.01 46.92 2.00 o -3 0 3 134.90 136.10 2.80 o -1 0 3 1966.62 1966.53 41.17 o 1 0 3 7370.65 7072.63 206.15 o 3 0 3 21.63 24.58 1.69 o 5 0 3 126.33 102.26 5.37 o -6 1 3 0.71 -0.55 1.55 o -5 1 3 1.05 1.91 0.70 o -4 1 3 550.83 545.79 9.84 o -3 1 3 1.16 1.20 0.33 o -2 1 3 69.02 79.33 1.64 o -1 1 3 3.69 7.91 0.47 o 0 1 3 76.51 66.60 10.96 o 1 1 3 990.40 920.59 20.66 o 2 1 3 1664.07 1691.86 26.20 o 3 1 3 81.29 78.44 1.77 o 4 1 3 145.62 150.13 4.74 o 5 1 3 2.04 0.96 2.72 o 6 1 3 8.17 6.57 1.86 o -6 2 3 127.51 145.78 7.00 o -5 2 3 18.49 16.44 1.49 o -4 2 3 936.09 924.90 23.47 o -3 2 3 281.93 285.54 5.74 o -2 2 3 149.44 133.90 1.88 o -1 2 3 169.08 170.66 2.41 o 0 2 3 24.98 25.76 0.63 o 1 2 3 18.27 17.10 0.42 o 2 2 3 715.08 724.78 16.55 o 3 2 3 113.35 120.05 3.97 o 4 2 3 4.85 1.97 1.03 o 5 2 3 13.60 14.79 1.45 o 6 2 3 7.33 6.53 3.80 o -6 3 3 2.45 2.55 1.61 o -5 3 3 2.77 0.33 1.53 o -4 3 3 767.20 772.36 21.04 o -3 3 3 375.39 375.86 6.28 o -2 3 3 104.16 98.30 2.11 o -1 3 3 280.20 277.64 4.34 o 0 3 3 603.32 549.13 8.12 o 1 3 3 81.36 91.14 1.61 o 2 3 3 512.73 538.96 8.70 o 3 3 3 15.09 15.45 0.81 o 4 3 3 46.65 50.47 4.18 o 5 3 3 2.03 4.61 1.25 o 6 3 3 42.23 50.11 2.94 o -6 4 3 220.70 229.90 10.65 o -5 4 3 40.46 42.32 2.11 o -4 4 3 201.17 199.44 4.73 o -3 4 3 2.23 2.34 0.43 o -2 4 3 74.10 86.06 1.45 o -1 4 3 292.30 310.94 4.80 o 0 4 3 803.00 799.33 11.72 o 1 4 3 3512.82 3490.34 53.30 o 2 4 3 187.34 186.53 2.86 o 3 4 3 9.13 7.53 0.61 o 4 4 3 0.77 0.67 1.02 o 5 4 3 205.28 197.08 7.53 o 6 4 3 8.24 5.76 1.62 o -5 5 3 9.78 10.57 2.84 o -4 5 3 19.77 20.29 1.10 o -3 5 3 1.08 1.25 0.65 o -2 5 3 78.16 79.35 1.58 o -1 5 3 0.92 4.12 0.81 o 0 5 3 40.35 38.92 0.81 o 1 5 3 330.13 299.11 4.77 o 2 5 3 667.37 648.71 11.21 o 3 5 3 98.04 90.36 3.47 o 4 5 3 195.72 194.86 5.50 o 5 5 3 0.81 -0.31 1.63 o -5 6 3 85.56 82.35 6.78 o -4 6 3 70.33 72.06 5.92 o -3 6 3 339.74 331.75 6.34 o -2 6 3 82.97 75.92 1.95 o -1 6 3 1.50 0.66 0.46 o 0 6 3 9.88 10.46 0.60 o 1 6 3 22.86 21.83 0.89 o 2 6 3 24.87 24.35 1.51 o 3 6 3 541.21 541.02 12.87 o 4 6 3 3.07 -0.19 1.31 o 5 6 3 1.00 0.20 1.28 o -5 7 3 12.36 12.83 1.56 o -4 7 3 46.77 48.10 2.30 o -3 7 3 412.81 380.86 9.32 o -2 7 3 69.23 66.55 2.23 o -1 7 3 43.72 43.69 1.13 o 0 7 3 513.68 500.68 8.22 o 1 7 3 93.06 81.98 1.67 o 2 7 3 142.69 134.08 2.96 o 3 7 3 108.64 100.72 2.64 o 4 7 3 0.00 1.57 1.01 o 5 7 3 13.40 11.14 2.01 o -5 8 3 28.22 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