#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2214647.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_2214647_Fobs loop_ _publ_author_name 'Lv, Quan-Jian' 'Hou, Xue-Hui' _publ_section_title ; 2,2-Di-C-methoxy-1,4:3,6-dianhydromannitol ; _journal_coeditor_code FL2143 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3653 _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' _cell_angle_alpha 90.000 _cell_angle_beta 93.065 _cell_angle_gamma 90.000 _cell_length_a 6.4996 _cell_length_b 6.3375 _cell_length_c 10.9834 _exptl_crystal_F_000 204.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file fl2143Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 53.25 _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 1 0 0 204.15 184.24 4.81 o 2 0 0 358.96 355.63 0.62 o 3 0 0 6.41 6.04 0.14 o 4 0 0 270.76 279.98 0.51 o 5 0 0 117.01 113.94 0.98 o 6 0 0 5.98 7.05 0.17 o 7 0 0 1.26 0.80 0.14 o 1 1 0 1638.51 1855.21 166.29 o 2 1 0 162.85 163.41 6.68 o 3 1 0 1.46 1.55 0.10 o 4 1 0 162.65 156.55 7.55 o 5 1 0 83.17 86.45 9.96 o 6 1 0 18.29 20.25 0.42 o 7 1 0 5.23 6.18 0.24 o 0 2 0 990.90 1175.37 9.34 o 1 2 0 269.75 257.62 10.96 o 2 2 0 3.94 2.66 0.47 o 3 2 0 17.57 20.52 0.81 o 4 2 0 4.34 5.20 0.32 o 5 2 0 105.19 97.14 11.05 o 6 2 0 17.39 17.84 0.66 o 7 2 0 3.70 4.76 0.54 o 1 3 0 148.05 136.73 1.53 o 2 3 0 54.39 51.58 0.45 o 3 3 0 104.17 104.79 2.06 o 4 3 0 16.24 14.46 0.53 o 5 3 0 16.33 12.71 1.25 o 6 3 0 1.60 0.36 0.72 o 7 3 0 6.17 4.62 0.52 o 0 4 0 17.37 16.84 0.64 o 1 4 0 285.33 300.20 3.25 o 2 4 0 15.07 14.68 0.34 o 3 4 0 9.17 8.15 0.44 o 4 4 0 7.60 6.82 0.22 o 5 4 0 20.20 17.45 2.02 o 6 4 0 5.29 3.72 1.31 o 1 5 0 45.09 47.09 1.79 o 2 5 0 51.09 54.07 2.75 o 3 5 0 10.55 11.41 0.79 o 4 5 0 9.56 10.17 0.61 o 5 5 0 1.67 1.77 0.39 o 0 6 0 68.68 65.60 1.49 o 1 6 0 1.96 1.72 0.54 o 2 6 0 4.10 3.99 0.63 o 3 6 0 2.75 2.52 0.51 o 4 6 0 5.05 5.39 0.53 o 1 7 0 1.74 1.19 0.35 o 2 7 0 4.56 4.54 0.58 o -7 0 1 0.34 0.47 0.21 o -6 0 1 38.54 36.88 1.11 o -5 0 1 4.32 4.48 0.45 o -4 0 1 0.81 0.99 0.14 o -3 0 1 53.19 49.65 0.43 o -2 0 1 172.68 162.13 0.39 o -1 0 1 566.98 537.52 0.79 o 0 0 1 0.28 0.47 0.05 o 1 0 1 1580.74 1044.94 4.94 o 2 0 1 348.78 336.09 1.18 o 3 0 1 10.65 9.25 0.19 o 4 0 1 27.46 29.96 0.17 o 5 0 1 0.39 0.57 0.14 o -7 1 1 3.72 3.07 0.79 o -6 1 1 18.15 19.38 2.21 o -5 1 1 16.72 16.70 0.34 o -4 1 1 41.19 44.10 5.92 o -3 1 1 65.10 70.16 0.77 o -2 1 1 174.86 164.64 7.58 o -1 1 1 1773.18 1848.99 107.71 o 0 1 1 1697.54 1922.92 77.90 o 1 1 1 1435.42 1499.57 199.67 o 2 1 1 44.87 37.62 0.34 o 3 1 1 70.95 70.53 0.26 o 4 1 1 62.21 72.10 0.78 o 5 1 1 57.68 54.85 1.59 o 6 1 1 14.55 11.02 1.63 o 7 1 1 3.01 3.35 0.40 o -6 2 1 1.03 0.81 0.24 o -5 2 1 15.14 14.27 1.09 o -4 2 1 3.12 2.65 0.31 o -3 2 1 26.93 26.24 0.38 o -2 2 1 39.15 40.89 0.83 o -1 2 1 195.84 208.60 0.45 o 0 2 1 565.58 662.81 12.93 o 1 2 1 105.94 97.84 1.83 o 2 2 1 24.36 27.62 0.62 o 3 2 1 287.43 272.85 6.27 o 4 2 1 41.72 36.30 2.28 o 5 2 1 15.86 17.84 0.66 o 7 2 1 1.75 1.56 0.26 o -7 3 1 1.96 1.79 0.38 o -6 3 1 4.41 4.69 0.59 o -5 3 1 12.66 14.26 1.79 o -4 3 1 36.46 30.59 2.73 o -3 3 1 16.72 20.44 1.99 o -2 3 1 0.27 1.22 0.38 o -1 3 1 183.43 211.68 7.35 o 0 3 1 52.97 49.76 1.63 o 1 3 1 161.60 163.68 9.74 o 2 3 1 68.19 61.11 1.85 o 3 3 1 4.04 3.24 0.19 o 4 3 1 46.11 54.35 1.59 o 5 3 1 16.19 14.53 1.60 o 6 3 1 34.55 40.10 1.75 o 7 3 1 0.19 0.12 0.31 o -6 4 1 13.92 13.31 0.74 o -5 4 1 15.46 15.47 1.83 o -4 4 1 0.69 1.08 0.45 o -3 4 1 8.96 8.29 0.53 o -2 4 1 60.56 66.85 1.38 o -1 4 1 89.53 88.35 1.75 o 0 4 1 0.38 1.25 0.45 o 1 4 1 133.91 141.38 1.31 o 2 4 1 4.09 3.68 0.34 o 3 4 1 49.67 53.16 1.66 o 4 4 1 36.06 41.79 1.04 o 5 4 1 23.58 21.69 2.76 o 6 4 1 2.72 2.50 0.38 o -5 5 1 14.74 14.39 0.53 o -4 5 1 32.73 31.39 0.66 o -3 5 1 10.29 9.14 0.67 o -2 5 1 12.46 13.36 0.86 o -1 5 1 64.19 68.64 0.98 o 0 5 1 272.23 290.02 6.58 o 1 5 1 48.00 47.85 2.96 o 2 5 1 16.13 14.88 1.22 o 3 5 1 36.38 37.53 2.04 o 4 5 1 39.06 39.34 0.72 o 5 5 1 1.48 2.39 0.26 o -4 6 1 21.71 16.72 2.89 o -3 6 1 11.76 11.27 0.66 o -2 6 1 16.97 15.43 1.04 o -1 6 1 107.11 110.14 4.15 o 0 6 1 5.65 5.77 0.38 o 1 6 1 32.14 32.55 1.29 o 2 6 1 13.83 14.70 1.51 o 3 6 1 1.21 1.39 0.80 o 4 6 1 28.19 28.77 0.83 o -2 7 1 9.57 10.11 0.76 o -1 7 1 0.82 1.56 0.57 o 1 7 1 0.42 2.27 1.86 o 2 7 1 0.07 1.23 0.65 o -7 0 2 1.16 1.51 0.33 o -6 0 2 64.70 61.41 0.73 o -5 0 2 241.68 260.41 2.01 o -4 0 2 0.44 0.71 0.24 o -3 0 2 49.39 56.11 0.69 o -2 0 2 1130.36 1178.09 1.17 o -1 0 2 136.01 117.42 0.35 o 0 0 2 2836.05 2548.30 10.64 o 1 0 2 5.92 4.44 0.07 o 2 0 2 165.93 193.88 3.49 o 3 0 2 1211.11 970.72 1.03 o 4 0 2 215.95 203.11 0.44 o -7 1 2 1.10 1.01 0.19 o -6 1 2 28.87 29.19 1.72 o -5 1 2 38.17 40.85 2.26 o -4 1 2 93.86 90.18 7.71 o -3 1 2 250.11 252.45 7.04 o -2 1 2 344.77 355.90 4.01 o -1 1 2 928.07 997.70 21.40 o 0 1 2 453.17 444.76 8.68 o 1 1 2 482.06 502.76 17.37 o 2 1 2 778.48 771.61 101.87 o 3 1 2 115.43 85.76 6.88 o 4 1 2 83.14 84.55 3.12 o 5 1 2 51.72 53.89 0.69 o 6 1 2 0.34 0.82 0.19 o 7 1 2 7.01 5.80 0.21 o -7 2 2 3.14 2.99 0.62 o -6 2 2 16.02 17.21 0.37 o -5 2 2 7.03 6.50 0.24 o -4 2 2 55.92 60.12 1.81 o -3 2 2 24.60 26.61 1.18 o -2 2 2 544.88 657.31 4.80 o -1 2 2 266.50 309.06 3.33 o 0 2 2 517.76 546.48 17.45 o 1 2 2 636.90 701.15 27.83 o 2 2 2 22.69 25.06 0.53 o 3 2 2 77.23 84.00 1.40 o 4 2 2 4.14 4.36 0.26 o 5 2 2 30.98 31.83 2.95 o 6 2 2 12.98 12.69 0.33 o 7 2 2 1.29 1.23 0.24 o -7 3 2 3.58 2.08 0.74 o -6 3 2 3.32 3.99 1.24 o -5 3 2 13.58 13.38 1.84 o -4 3 2 24.71 30.18 1.89 o -3 3 2 0.07 0.09 0.24 o -2 3 2 26.47 29.40 0.61 o -1 3 2 149.48 165.79 2.88 o 0 3 2 329.07 349.71 2.24 o 1 3 2 76.87 83.61 3.39 o 2 3 2 117.83 137.94 5.09 o 3 3 2 153.50 175.85 13.80 o 4 3 2 20.75 20.72 0.41 o 5 3 2 60.01 59.23 4.03 o 6 3 2 1.21 1.44 0.28 o -6 4 2 8.02 6.62 1.58 o -5 4 2 3.55 4.18 0.86 o -4 4 2 4.90 3.98 0.22 o -3 4 2 34.15 37.82 2.12 o -2 4 2 2.63 2.19 0.32 o -1 4 2 77.79 85.74 1.28 o 0 4 2 10.94 13.88 0.36 o 1 4 2 8.69 9.39 0.77 o 2 4 2 8.84 8.65 1.00 o 3 4 2 2.13 2.64 0.57 o 4 4 2 81.78 86.28 5.20 o 5 4 2 6.06 7.34 0.35 o 6 4 2 1.71 2.59 0.40 o -5 5 2 4.99 4.59 0.55 o -4 5 2 2.05 2.15 0.37 o -3 5 2 33.22 31.88 0.61 o -2 5 2 6.83 7.22 0.94 o -1 5 2 51.42 48.78 0.78 o 0 5 2 12.20 10.81 0.87 o 1 5 2 48.91 50.07 0.84 o 2 5 2 42.75 41.06 2.07 o 3 5 2 56.17 56.93 1.40 o 4 5 2 0.39 0.61 0.52 o 5 5 2 1.29 1.19 0.44 o -4 6 2 0.85 1.08 0.45 o -3 6 2 5.39 6.29 0.48 o -2 6 2 2.87 3.30 0.45 o -1 6 2 0.32 2.59 0.80 o 0 6 2 4.78 4.82 0.35 o 1 6 2 0.96 1.67 0.75 o 2 6 2 8.20 8.34 0.79 o 3 6 2 6.10 4.94 0.91 o 4 6 2 0.73 1.25 0.25 o -2 7 2 16.52 13.84 0.50 o -1 7 2 2.68 3.31 0.86 o 0 7 2 24.35 23.96 1.90 o 1 7 2 1.07 1.60 0.61 o 2 7 2 3.60 5.01 1.81 o -5 0 3 12.94 12.27 0.54 o -4 0 3 63.28 63.72 0.50 o -3 0 3 39.76 42.82 0.81 o -2 0 3 89.23 63.38 1.22 o -1 0 3 70.91 53.48 0.46 o 0 0 3 19.94 16.64 0.50 o 1 0 3 120.33 123.41 5.19 o 2 0 3 550.42 561.89 16.80 o 3 0 3 6.90 8.96 0.19 o 4 0 3 51.87 51.49 0.21 o -7 1 3 13.10 11.89 1.14 o -6 1 3 6.85 6.72 0.33 o -5 1 3 42.24 39.28 3.23 o -4 1 3 13.66 15.18 1.26 o -3 1 3 210.56 189.44 4.11 o -2 1 3 38.41 33.70 0.64 o -1 1 3 835.57 903.81 7.49 o 0 1 3 733.79 754.86 5.82 o 1 1 3 344.54 307.66 25.80 o 2 1 3 263.53 278.87 5.23 o 3 1 3 100.48 100.36 2.49 o 4 1 3 76.43 91.67 0.59 o 5 1 3 25.70 26.83 0.31 o 6 1 3 24.51 26.49 0.31 o -7 2 3 2.16 4.04 1.89 o -6 2 3 12.73 12.92 0.53 o -5 2 3 55.46 47.11 3.60 o -4 2 3 33.43 36.41 0.56 o -3 2 3 25.77 27.87 0.50 o -2 2 3 28.06 40.76 0.98 o -1 2 3 359.67 385.07 8.02 o 0 2 3 661.13 752.15 9.82 o 1 2 3 130.89 132.74 2.83 o 2 2 3 117.58 122.29 0.70 o 3 2 3 45.06 46.89 1.50 o 4 2 3 60.65 58.82 2.61 o 5 2 3 24.49 26.19 0.94 o 6 2 3 2.63 3.35 0.33 o 7 2 3 1.86 1.67 0.42 o -6 3 3 20.18 17.76 0.72 o -5 3 3 33.94 36.76 2.30 o -4 3 3 26.18 23.15 2.15 o -3 3 3 45.64 48.30 0.75 o -2 3 3 68.71 75.37 0.53 o -1 3 3 78.24 87.15 1.11 o 0 3 3 480.47 508.79 9.99 o 1 3 3 419.41 468.68 19.74 o 2 3 3 37.27 38.64 0.19 o 3 3 3 12.77 13.40 0.31 o 4 3 3 18.62 20.40 0.41 o 5 3 3 7.49 7.14 0.83 o 6 3 3 0.60 0.66 0.31 o -6 4 3 7.18 8.06 1.12 o -5 4 3 0.72 0.57 0.71 o -4 4 3 10.66 12.59 1.79 o -3 4 3 34.11 34.49 0.52 o -2 4 3 31.73 30.49 0.95 o -1 4 3 48.44 40.78 2.52 o 0 4 3 50.85 51.24 1.84 o 1 4 3 133.90 147.73 2.80 o 2 4 3 24.13 22.04 1.48 o 3 4 3 26.27 24.89 3.17 o 4 4 3 29.63 34.20 0.64 o 5 4 3 15.28 19.79 5.34 o 6 4 3 3.67 3.51 0.87 o -5 5 3 13.29 12.45 0.61 o -4 5 3 11.95 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19.98 23.01 1.04 o -1 1 4 210.88 189.40 2.15 o 0 1 4 435.55 394.60 10.59 o 1 1 4 47.74 50.81 3.03 o 2 1 4 132.90 161.56 24.28 o 3 1 4 147.50 129.72 17.79 o 4 1 4 32.58 34.33 0.71 o 5 1 4 21.44 20.14 0.28 o 6 1 4 3.83 3.23 0.28 o -7 2 4 8.50 9.17 0.41 o -6 2 4 12.65 11.97 0.44 o -5 2 4 27.94 25.32 1.39 o -4 2 4 6.92 7.22 0.33 o -3 2 4 4.75 4.86 0.28 o -2 2 4 98.34 91.21 0.99 o -1 2 4 223.48 210.26 5.19 o 0 2 4 448.95 471.64 11.28 o 1 2 4 302.27 333.59 14.79 o 2 2 4 35.87 45.10 0.69 o 3 2 4 102.26 107.17 10.35 o 4 2 4 94.34 95.35 5.43 o 5 2 4 41.46 48.96 0.85 o 6 2 4 3.09 3.11 0.16 o -6 3 4 4.58 4.91 0.72 o -5 3 4 43.62 36.40 4.48 o -4 3 4 15.15 15.75 1.11 o -3 3 4 11.20 10.99 0.38 o -2 3 4 22.42 21.04 0.41 o -1 3 4 235.06 236.31 2.64 o 0 3 4 242.98 273.78 3.08 o 1 3 4 70.54 72.04 0.65 o 2 3 4 26.13 27.88 0.57 o 3 3 4 44.76 44.90 1.22 o 4 3 4 28.27 28.87 2.28 o 5 3 4 25.37 26.82 0.47 o 6 3 4 2.75 3.44 0.57 o -6 4 4 6.35 6.19 0.56 o -5 4 4 1.49 2.23 0.40 o -4 4 4 7.92 7.70 0.41 o -3 4 4 10.03 11.05 1.16 o -2 4 4 2.02 2.28 0.41 o -1 4 4 174.52 167.27 1.25 o 0 4 4 15.80 16.24 0.77 o 1 4 4 69.40 71.55 0.77 o 2 4 4 44.73 49.80 2.95 o 3 4 4 17.73 18.84 0.73 o 4 4 4 21.16 18.42 0.66 o 5 4 4 12.25 14.27 0.71 o -5 5 4 0.86 1.38 0.90 o -4 5 4 4.05 3.16 0.37 o -3 5 4 41.59 41.91 1.61 o -2 5 4 5.64 5.75 0.52 o -1 5 4 13.30 15.68 0.47 o 0 5 4 11.76 11.95 0.74 o 1 5 4 3.37 2.46 0.59 o 2 5 4 16.95 14.64 0.58 o 3 5 4 2.13 1.32 0.37 o 4 5 4 1.03 1.12 0.31 o 5 5 4 7.49 7.98 1.94 o -4 6 4 0.30 0.49 0.64 o -3 6 4 0.68 0.84 0.88 o -2 6 4 13.87 12.44 1.25 o -1 6 4 0.57 1.25 0.45 o 0 6 4 6.72 5.12 0.66 o 1 6 4 0.82 2.06 0.57 o 2 6 4 5.75 4.60 0.42 o 3 6 4 3.37 1.83 0.51 o -1 7 4 0.15 1.58 0.59 o 0 7 4 8.04 7.16 0.75 o 1 7 4 0.25 0.78 0.68 o -7 0 5 0.56 1.81 0.59 o -6 0 5 2.70 2.12 0.75 o -5 0 5 14.56 14.04 1.04 o -4 0 5 10.09 11.63 0.42 o -3 0 5 239.33 267.86 10.71 o -2 0 5 24.28 22.44 0.59 o 0 0 5 1.66 1.06 0.28 o 1 0 5 26.94 22.01 0.28 o 2 0 5 2.98 2.26 0.28 o 3 0 5 36.99 47.08 0.64 o 4 0 5 20.83 19.17 0.40 o -7 1 5 0.51 0.97 0.43 o -6 1 5 9.21 9.23 0.81 o -5 1 5 12.11 9.83 0.25 o -4 1 5 16.24 13.47 1.20 o -3 1 5 26.79 30.04 0.35 o -2 1 5 165.96 166.26 10.61 o -1 1 5 55.37 52.77 0.57 o 0 1 5 173.76 161.63 2.79 o 1 1 5 38.83 40.74 0.69 o 2 1 5 91.43 84.22 5.70 o 3 1 5 11.16 11.30 1.07 o 4 1 5 25.83 27.14 0.80 o 5 1 5 41.78 36.16 0.38 o 6 1 5 7.88 7.54 0.17 o -6 2 5 1.66 1.96 0.57 o -5 2 5 12.66 12.17 0.49 o -4 2 5 48.47 54.83 1.12 o -3 2 5 35.59 32.75 1.94 o -2 2 5 81.62 74.93 0.52 o -1 2 5 136.31 141.74 5.26 o 0 2 5 39.91 47.02 1.58 o 1 2 5 45.55 46.94 0.42 o 2 2 5 60.02 54.22 6.58 o 3 2 5 116.87 125.33 10.29 o 4 2 5 33.53 34.32 0.54 o 5 2 5 6.08 6.11 0.45 o 6 2 5 1.72 2.00 0.57 o -6 3 5 8.76 6.73 0.79 o -5 3 5 28.59 31.18 3.31 o -4 3 5 29.55 30.63 1.30 o -3 3 5 40.28 46.95 2.13 o -2 3 5 51.12 48.72 3.70 o -1 3 5 39.88 33.23 0.98 o 0 3 5 0.62 1.26 0.29 o 1 3 5 171.71 203.15 4.19 o 2 3 5 18.76 18.15 1.72 o 3 3 5 58.16 57.22 4.25 o 4 3 5 78.72 77.06 6.56 o 5 3 5 15.47 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