#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013642.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_2013642_Fobs loop_ _publ_author_name 'Fronczek, Frank R.' 'Kamel, Haidy Nasr' 'Slattery, Marc' _publ_section_title ; Three polymorphs (\a, \b, and \d) of D-mannitol at 100K ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o567 _journal_page_last o570 _journal_volume 59 _journal_year 2003 _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 118.390 _cell_angle_gamma 90.000 _cell_length_a 4.8990 _cell_length_b 18.2680 _cell_length_c 5.0430 _exptl_crystal_F_000 196.00 _reflns_d_resolution_high 0.7699 _[local]_cod_data_source_file jz1573Deltasup4.hkl _[local]_cod_data_source_block Delta #BEGIN Tags that were not found in dictionaries: _shelx_title Delta_mannitol _shelx_refln_list_code 4 _shelx_f_calc_maximum 49.91 _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 0 374.08 352.21 7.02 o 2 0 0 588.50 612.43 14.31 o 3 0 0 2.25 1.22 0.41 o 4 0 0 142.05 136.34 3.57 o 5 0 0 12.14 11.80 1.09 o 1 1 0 784.45 743.96 11.26 o 2 1 0 61.39 72.07 1.49 o 3 1 0 44.81 44.99 0.99 o 4 1 0 215.72 210.80 3.91 o 5 1 0 9.87 9.14 0.81 o 1 2 0 94.55 91.57 1.40 o 2 2 0 491.61 488.25 11.27 o 3 2 0 89.43 83.33 1.46 o 4 2 0 96.21 87.50 1.93 o 5 2 0 0.27 0.32 0.74 o 1 3 0 1367.77 1271.33 20.28 o 2 3 0 348.05 369.38 11.02 o 3 3 0 87.03 87.38 1.60 o 4 3 0 18.21 19.33 0.67 o 5 3 0 9.40 10.16 1.38 o 0 4 0 542.21 489.97 19.40 o 1 4 0 26.27 27.10 1.00 o 2 4 0 434.65 452.76 10.05 o 3 4 0 412.14 416.77 10.52 o 4 4 0 20.01 20.25 0.67 o 5 4 0 16.17 15.57 1.26 o 1 5 0 151.73 152.36 3.13 o 2 5 0 60.24 62.49 1.31 o 3 5 0 136.84 143.68 2.92 o 4 5 0 22.73 21.56 0.76 o 5 5 0 30.10 29.61 2.90 o 0 6 0 154.49 154.58 6.48 o 1 6 0 1880.57 1908.06 39.68 o 2 6 0 170.72 170.53 3.72 o 3 6 0 94.33 91.01 1.88 o 4 6 0 14.39 12.28 0.93 o 5 6 0 16.77 17.07 1.40 o 1 7 0 1798.47 1803.86 30.89 o 2 7 0 130.04 138.25 2.93 o 3 7 0 1068.25 1094.23 17.48 o 4 7 0 5.50 7.68 0.80 o 5 7 0 14.78 14.38 1.42 o 0 8 0 711.45 648.49 20.38 o 1 8 0 1597.71 1649.43 39.80 o 2 8 0 179.02 183.28 5.48 o 3 8 0 32.54 30.01 0.81 o 4 8 0 20.51 18.77 1.04 o 5 8 0 5.51 6.48 0.92 o 1 9 0 17.98 15.86 0.67 o 2 9 0 36.64 38.47 1.46 o 3 9 0 112.23 110.47 4.01 o 4 9 0 13.44 12.39 0.78 o 5 9 0 15.53 14.86 1.44 o 0 10 0 186.50 191.26 7.11 o 1 10 0 23.30 22.32 0.90 o 2 10 0 374.93 357.11 7.41 o 3 10 0 141.99 139.94 5.70 o 4 10 0 29.06 28.22 3.49 o 5 10 0 21.66 21.39 1.89 o 1 11 0 190.67 186.81 5.01 o 2 11 0 120.74 124.83 3.01 o 3 11 0 52.55 50.80 1.37 o 4 11 0 34.17 32.82 3.94 o 0 12 0 28.42 27.06 1.14 o 1 12 0 3.04 1.67 0.43 o 2 12 0 199.20 202.67 5.29 o 3 12 0 17.98 16.44 1.29 o 4 12 0 58.95 61.93 17.96 o 1 13 0 54.55 50.00 1.92 o 2 13 0 30.35 25.94 1.11 o 3 13 0 21.55 22.42 1.93 o 4 13 0 102.78 112.18 9.27 o 0 14 0 2491.02 2689.19 82.02 o 1 14 0 68.23 68.18 3.59 o 2 14 0 102.40 89.91 2.86 o 3 14 0 2.73 2.84 0.50 o 4 14 0 62.59 67.44 7.44 o 1 15 0 135.20 131.15 4.06 o 2 15 0 6.18 3.94 0.66 o 3 15 0 33.67 33.28 10.54 o 4 15 0 99.21 115.01 8.27 o 0 16 0 199.22 187.04 7.32 o 1 16 0 33.74 32.93 1.41 o 2 16 0 26.93 32.83 1.39 o 3 16 0 22.19 25.05 1.36 o 4 16 0 27.14 27.91 1.98 o 1 17 0 88.96 92.09 3.03 o 2 17 0 37.49 32.71 2.10 o 3 17 0 12.48 10.11 1.26 o 0 18 0 22.94 20.56 1.63 o 1 18 0 5.65 6.13 0.80 o 2 18 0 34.11 32.39 1.87 o 3 18 0 122.70 130.71 7.52 o 1 19 0 22.68 23.81 2.79 o 2 19 0 10.86 10.96 1.24 o 3 19 0 16.45 18.17 1.89 o 0 20 0 0.08 -0.06 1.55 o 1 20 0 84.04 92.41 4.58 o 2 20 0 30.32 34.82 2.34 o 3 20 0 38.41 41.32 3.21 o 1 21 0 108.27 107.83 7.18 o 2 21 0 18.22 21.45 2.62 o 0 22 0 110.39 95.16 9.40 o 1 22 0 112.04 118.32 8.63 o 2 22 0 32.83 36.99 3.93 o 1 23 0 4.41 4.28 1.06 o -5 0 1 65.19 67.92 3.74 o -4 0 1 82.38 86.94 2.33 o -3 0 1 38.97 44.05 1.20 o -2 0 1 1793.81 1800.95 38.00 o -1 0 1 312.27 291.47 6.77 o 0 0 1 297.76 276.01 10.17 o 1 0 1 1641.39 1603.65 30.87 o 2 0 1 466.15 527.50 10.94 o 3 0 1 22.08 18.56 0.78 o 4 0 1 96.49 81.22 3.27 o -5 1 1 11.98 11.60 0.80 o -4 1 1 125.87 122.10 4.36 o -3 1 1 73.48 77.65 1.55 o -2 1 1 146.06 145.01 3.50 o -1 1 1 827.68 763.34 18.26 o 0 1 1 2068.32 1890.89 39.31 o 1 1 1 52.99 64.14 1.31 o 2 1 1 1201.42 1301.33 19.37 o 3 1 1 47.04 40.17 0.96 o 4 1 1 8.47 8.44 0.61 o 5 1 1 33.13 31.54 2.44 o -5 2 1 3.57 1.82 3.65 o -4 2 1 67.67 67.34 1.52 o -3 2 1 31.44 32.06 0.63 o -2 2 1 99.12 100.24 2.62 o -1 2 1 63.29 64.61 2.13 o 0 2 1 1046.85 994.48 27.08 o 1 2 1 189.34 194.97 3.53 o 2 2 1 52.19 63.81 1.63 o 3 2 1 29.43 26.78 0.85 o 4 2 1 83.35 79.36 2.49 o 5 2 1 22.83 21.03 2.70 o -5 3 1 15.58 15.28 1.79 o -4 3 1 105.96 104.73 2.08 o -3 3 1 122.13 131.03 3.32 o -2 3 1 2.59 2.56 0.36 o -1 3 1 1426.40 1337.70 33.16 o 0 3 1 1434.37 1325.33 26.43 o 1 3 1 132.32 135.87 2.69 o 2 3 1 226.75 231.34 4.51 o 3 3 1 39.70 37.67 0.91 o 4 3 1 67.14 68.34 2.25 o 5 3 1 10.34 9.59 1.19 o -5 4 1 34.19 36.18 2.93 o -4 4 1 114.24 110.21 2.00 o -3 4 1 142.21 140.49 2.60 o -2 4 1 30.01 27.64 1.15 o -1 4 1 66.97 62.06 1.55 o 0 4 1 592.05 571.71 11.51 o 1 4 1 967.88 972.51 15.27 o 2 4 1 0.98 1.84 0.42 o 3 4 1 77.09 78.37 1.84 o 4 4 1 39.69 41.87 1.50 o -5 5 1 42.82 45.58 2.57 o -4 5 1 18.93 17.00 1.02 o -3 5 1 58.93 58.84 1.44 o -2 5 1 8.09 7.46 0.38 o -1 5 1 276.28 268.10 5.67 o 0 5 1 15.15 16.61 0.77 o 1 5 1 51.10 49.16 1.12 o 2 5 1 85.62 94.45 2.03 o 3 5 1 66.16 67.17 2.26 o 4 5 1 2.09 2.01 1.59 o -5 6 1 18.45 19.29 1.19 o -4 6 1 59.53 56.82 1.35 o -3 6 1 60.55 59.06 4.54 o -2 6 1 6.05 6.11 0.36 o -1 6 1 1984.11 1935.71 46.18 o 0 6 1 21.56 20.91 0.68 o 1 6 1 10.14 9.00 0.59 o 2 6 1 266.45 266.20 5.00 o 3 6 1 414.31 415.78 8.29 o 4 6 1 5.80 5.63 0.80 o -5 7 1 0.23 -0.35 1.04 o -4 7 1 102.72 103.87 2.62 o -3 7 1 101.13 100.45 2.47 o -2 7 1 263.49 297.70 6.45 o -1 7 1 1500.32 1526.60 34.18 o 0 7 1 32.07 35.59 1.95 o 1 7 1 189.37 179.31 5.43 o 2 7 1 93.25 87.82 1.78 o 3 7 1 245.96 240.49 5.19 o 4 7 1 34.18 35.93 2.35 o -5 8 1 12.02 11.01 1.26 o -4 8 1 139.88 134.50 2.89 o -3 8 1 27.11 27.36 0.72 o -2 8 1 87.90 88.16 1.98 o -1 8 1 1568.38 1617.81 35.79 o 0 8 1 3.25 3.15 0.49 o 1 8 1 44.18 43.25 1.05 o 2 8 1 424.35 441.16 8.10 o 3 8 1 443.90 443.79 8.60 o 4 8 1 2.37 3.16 0.76 o -5 9 1 37.32 36.94 11.00 o -4 9 1 9.69 8.33 0.53 o -3 9 1 64.74 66.62 4.30 o -2 9 1 1.30 0.65 0.28 o -1 9 1 42.32 39.85 1.10 o 0 9 1 15.31 14.04 0.65 o 1 9 1 11.32 13.40 0.66 o 2 9 1 79.92 82.85 1.93 o 3 9 1 76.20 77.48 2.20 o 4 9 1 0.13 0.09 0.69 o -5 10 1 15.81 14.86 1.27 o -4 10 1 119.27 121.72 6.97 o -3 10 1 83.96 84.08 1.73 o -2 10 1 42.67 45.64 1.27 o -1 10 1 9.22 7.94 0.47 o 0 10 1 368.58 360.49 7.78 o 1 10 1 221.72 224.22 5.10 o 2 10 1 5.15 5.27 0.54 o 3 10 1 24.55 24.19 1.09 o 4 10 1 7.17 7.13 2.17 o -5 11 1 12.14 10.51 1.21 o -4 11 1 22.59 22.23 10.67 o -3 11 1 22.34 23.33 0.75 o -2 11 1 1.89 2.63 0.47 o -1 11 1 146.96 155.21 3.83 o 0 11 1 455.13 447.70 9.98 o 1 11 1 16.53 17.97 0.84 o 2 11 1 168.28 169.16 3.88 o 3 11 1 12.21 11.43 0.78 o 4 11 1 45.53 47.46 9.35 o -5 12 1 0.74 2.12 1.02 o -4 12 1 35.41 36.72 1.72 o -3 12 1 2.86 3.03 0.39 o -2 12 1 15.59 16.27 0.66 o -1 12 1 0.96 0.28 0.36 o 0 12 1 225.55 229.46 5.61 o 1 12 1 17.42 15.33 1.15 o 2 12 1 36.18 37.09 2.04 o 3 12 1 12.06 13.07 1.83 o 4 12 1 33.55 32.65 2.53 o -5 13 1 19.71 20.36 1.79 o -4 13 1 77.56 78.19 3.81 o -3 13 1 3.65 1.16 0.44 o -2 13 1 58.39 66.71 2.07 o -1 13 1 49.77 48.90 1.36 o 0 13 1 153.08 153.46 3.76 o 1 13 1 9.70 10.40 0.66 o 2 13 1 235.52 234.36 8.02 o 3 13 1 8.18 7.94 3.32 o 4 13 1 5.74 7.25 1.38 o -4 14 1 32.84 36.58 2.19 o -3 14 1 11.93 10.09 0.62 o -2 14 1 208.46 248.34 6.38 o -1 14 1 63.13 54.88 3.82 o 0 14 1 52.64 55.42 1.80 o 1 14 1 205.37 199.89 5.75 o 2 14 1 118.23 111.41 3.49 o 3 14 1 24.37 25.13 6.88 o -4 15 1 35.94 37.89 2.37 o -3 15 1 33.62 28.57 1.09 o -2 15 1 18.84 19.29 0.93 o -1 15 1 209.52 202.14 5.36 o 0 15 1 286.68 285.05 7.14 o 1 15 1 14.70 12.96 0.85 o 2 15 1 318.12 310.81 17.09 o 3 15 1 26.16 30.10 1.74 o -4 16 1 11.66 9.93 1.29 o -3 16 1 20.82 18.22 1.02 o -2 16 1 4.15 5.58 0.71 o -1 16 1 19.61 20.12 1.20 o 0 16 1 93.35 94.13 2.89 o 1 16 1 70.76 66.49 5.79 o 2 16 1 8.98 9.35 0.71 o 3 16 1 13.54 17.88 1.25 o -4 17 1 44.88 48.61 3.16 o -3 17 1 31.09 34.35 2.39 o -2 17 1 0.44 0.19 0.60 o -1 17 1 120.47 122.42 4.77 o 0 17 1 33.84 35.71 2.16 o 1 17 1 10.45 8.57 0.76 o 2 17 1 11.01 12.99 6.22 o 3 17 1 23.32 23.10 2.12 o -4 18 1 16.25 16.01 1.50 o -3 18 1 27.73 27.19 2.48 o -2 18 1 2.35 2.41 0.83 o -1 18 1 3.05 3.76 0.81 o 0 18 1 4.23 5.17 0.90 o 1 18 1 134.52 148.27 7.32 o 2 18 1 1.49 2.63 0.77 o 3 18 1 29.59 28.93 2.19 o -3 19 1 7.69 8.46 1.75 o -2 19 1 0.44 0.86 0.96 o -1 19 1 40.18 38.88 2.54 o 0 19 1 2.17 2.19 0.87 o 1 19 1 5.53 5.40 0.84 o 2 19 1 15.29 12.27 1.47 o -3 20 1 10.08 7.78 1.87 o -2 20 1 9.70 14.86 2.32 o -1 20 1 114.59 120.67 8.59 o 0 20 1 0.40 -0.23 1.06 o 1 20 1 1.77 1.29 0.77 o 2 20 1 22.61 22.29 2.30 o -2 21 1 63.00 69.80 7.20 o -1 21 1 88.73 93.29 5.15 o 0 21 1 10.34 10.15 1.12 o 1 21 1 5.04 4.14 1.22 o 2 21 1 18.59 18.26 2.33 o -2 22 1 19.39 18.17 2.61 o -1 22 1 113.02 124.81 7.98 o 0 22 1 1.46 1.77 1.03 o 1 22 1 13.94 13.41 1.49 o -1 23 1 12.80 9.90 2.18 o 0 23 1 2.31 2.74 0.94 o -6 0 2 32.15 31.87 1.92 o -5 0 2 77.39 78.89 2.82 o -4 0 2 153.03 156.63 4.40 o -3 0 2 34.62 33.23 1.18 o -2 0 2 356.82 359.91 7.96 o -1 0 2 1516.27 1460.81 36.83 o 0 0 2 114.31 100.09 3.86 o 1 0 2 468.33 505.09 10.44 o 2 0 2 390.76 435.80 11.36 o 3 0 2 11.90 12.35 0.92 o 4 0 2 4.99 6.19 1.58 o -6 1 2 49.23 49.83 1.72 o -5 1 2 188.56 200.93 4.09 o -4 1 2 38.73 37.40 0.95 o -3 1 2 44.69 48.71 0.92 o -2 1 2 151.63 164.88 3.05 o -1 1 2 230.99 226.90 4.38 o 0 1 2 280.25 269.35 6.26 o 1 1 2 239.55 269.34 4.47 o 2 1 2 3.55 3.85 0.33 o 3 1 2 2.37 1.15 0.45 o 4 1 2 4.46 4.03 1.26 o -6 2 2 76.41 79.19 3.03 o -5 2 2 98.23 102.08 2.55 o -4 2 2 7.07 7.84 0.31 o -3 2 2 17.47 18.97 0.48 o -2 2 2 420.43 411.16 7.51 o -1 2 2 78.43 85.90 1.97 o 0 2 2 11.09 13.11 0.44 o 1 2 2 31.29 34.12 0.82 o 2 2 2 36.75 39.31 1.31 o 3 2 2 15.16 15.08 0.80 o 4 2 2 6.49 5.17 0.88 o -6 3 2 23.61 23.83 1.52 o -5 3 2 9.76 9.69 1.39 o -4 3 2 15.40 15.03 0.43 o -3 3 2 180.67 183.26 3.49 o -2 3 2 506.85 520.94 10.66 o -1 3 2 62.58 69.42 1.38 o 0 3 2 18.71 18.82 0.57 o 1 3 2 53.89 53.33 1.23 o 2 3 2 179.65 186.40 4.45 o 3 3 2 29.76 28.05 1.02 o 4 3 2 29.82 29.32 1.68 o -6 4 2 2.65 2.22 0.83 o -5 4 2 20.74 21.81 0.86 o -4 4 2 8.59 9.30 0.60 o -3 4 2 91.46 99.34 2.39 o -2 4 2 263.60 271.13 6.64 o -1 4 2 960.39 961.48 17.87 o 0 4 2 35.79 42.85 1.07 o 1 4 2 252.97 260.75 4.54 o 2 4 2 22.53 22.46 0.82 o 3 4 2 44.51 44.89 1.64 o 4 4 2 30.85 28.95 1.63 o -6 5 2 12.70 14.04 1.40 o -5 5 2 3.76 3.32 0.47 o -4 5 2 46.39 44.54 1.53 o -3 5 2 171.69 169.22 4.28 o -2 5 2 56.41 54.09 1.11 o -1 5 2 83.15 80.64 1.68 o 0 5 2 4.49 3.56 0.74 o 1 5 2 97.98 100.52 2.89 o 2 5 2 44.59 40.63 1.18 o 3 5 2 8.60 9.22 1.93 o 4 5 2 2.21 1.77 0.87 o -6 6 2 7.86 7.16 1.03 o -5 6 2 106.82 111.57 6.25 o -4 6 2 71.65 66.53 1.57 o -3 6 2 56.55 57.26 1.72 o -2 6 2 124.61 122.12 2.64 o -1 6 2 27.03 29.17 0.88 o 0 6 2 3.69 4.41 0.68 o 1 6 2 201.23 211.98 4.47 o 2 6 2 56.94 57.68 1.50 o 3 6 2 22.54 18.95 1.07 o 4 6 2 66.00 66.27 4.43 o -5 7 2 91.66 88.00 3.40 o -4 7 2 412.51 410.39 10.34 o -3 7 2 6.20 11.68 0.93 o -2 7 2 250.04 258.42 11.79 o -1 7 2 198.81 196.53 4.63 o 0 7 2 15.59 17.34 0.85 o 1 7 2 28.95 30.79 1.07 o 2 7 2 277.88 287.49 6.56 o 3 7 2 25.15 24.64 1.12 o 4 7 2 60.86 61.38 3.76 o -5 8 2 102.19 99.52 3.96 o -4 8 2 88.74 88.53 2.45 o -3 8 2 22.60 24.66 0.90 o -2 8 2 162.55 174.72 4.37 o -1 8 2 7.80 8.27 0.49 o 0 8 2 19.38 19.16 0.99 o 1 8 2 142.90 140.61 3.42 o 2 8 2 66.58 67.86 2.05 o 3 8 2 56.56 55.32 3.88 o 4 8 2 67.05 66.98 3.84 o -5 9 2 4.65 5.67 0.94 o -4 9 2 129.53 128.64 3.22 o -3 9 2 104.66 101.57 2.17 o -2 9 2 135.06 129.04 2.62 o -1 9 2 35.39 32.85 2.05 o 0 9 2 5.21 4.17 0.48 o 1 9 2 42.20 39.36 2.77 o 2 9 2 69.97 68.45 2.42 o 3 9 2 4.08 4.14 2.43 o -5 10 2 23.01 20.25 1.43 o -4 10 2 12.37 13.32 0.79 o -3 10 2 27.56 26.32 1.28 o -2 10 2 180.51 199.11 3.77 o -1 10 2 244.91 234.84 5.46 o 0 10 2 9.06 8.39 0.63 o 1 10 2 63.06 62.89 1.73 o 2 10 2 10.71 10.10 0.64 o 3 10 2 21.99 22.05 1.14 o -5 11 2 4.24 5.17 0.88 o -4 11 2 18.83 16.70 1.11 o -3 11 2 14.03 13.32 0.50 o -2 11 2 271.06 279.16 6.95 o -1 11 2 47.31 45.28 1.46 o 0 11 2 34.53 36.04 1.26 o 1 11 2 24.38 22.26 1.08 o 2 11 2 155.04 154.02 5.28 o 3 11 2 10.21 7.51 1.32 o -5 12 2 23.83 24.21 1.67 o -4 12 2 0.26 0.86 0.25 o -3 12 2 13.60 11.64 0.50 o -2 12 2 177.95 182.39 4.02 o -1 12 2 2.98 2.64 0.42 o 0 12 2 0.77 1.16 0.48 o 1 12 2 5.23 5.22 1.56 o 2 12 2 5.50 5.27 0.59 o 3 12 2 16.37 12.90 3.22 o -5 13 2 71.80 76.79 4.67 o -4 13 2 33.33 34.88 1.67 o -3 13 2 8.14 5.24 0.39 o -2 13 2 13.40 9.80 1.86 o -1 13 2 13.48 12.35 0.83 o 0 13 2 49.32 49.80 1.98 o 1 13 2 37.67 38.64 3.50 o 2 13 2 1.86 3.62 0.78 o 3 13 2 7.36 7.53 0.90 o 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