#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/16/2011680.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_2011680_Fobs loop_ _publ_author_name 'Park, Young Ja' 'Lee, Bo Hyung' _publ_section_title ; Sodium \a-glucoheptonate dihydrate ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 12 _journal_page_last 13 _journal_volume 57 _journal_year 2001 _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 102.940 _cell_angle_gamma 90.000 _cell_length_a 6.1807 _cell_length_b 9.1998 _cell_length_c 10.6905 _exptl_crystal_F_000 300.00 _reflns_d_resolution_high 0.8111 _[local]_cod_data_source_file bk1543Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Sodium D-glycero-D-gulo-heptonate, dihydrate. 2000. 8. 26.' _shelx_refln_list_code 4 _shelx_f_calc_maximum 74.14 _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 67.63 64.96 0.64 o 2 0 0 112.95 104.26 1.10 o 3 0 0 498.08 491.71 2.74 o 4 0 0 13.43 14.02 0.51 o 5 0 0 21.76 22.54 0.73 o 6 0 0 34.87 33.23 0.97 o 7 0 0 32.76 33.06 1.08 o 1 1 0 1187.49 1421.92 12.14 o 2 1 0 189.87 185.93 1.43 o 3 1 0 123.52 119.65 1.45 o 4 1 0 83.27 89.38 1.53 o 5 1 0 120.97 119.37 2.03 o 6 1 0 28.05 25.28 0.87 o 7 1 0 17.17 16.80 0.89 o 0 2 0 96.19 102.34 0.86 o 1 2 0 886.94 1002.58 12.04 o 2 2 0 242.85 256.10 1.77 o 3 2 0 1178.38 1204.19 4.46 o 4 2 0 2.19 1.83 0.44 o 5 2 0 297.45 296.08 3.04 o 6 2 0 87.77 87.53 2.04 o 7 2 0 5.74 7.19 0.77 o 1 3 0 854.44 806.44 2.94 o 2 3 0 282.37 263.54 1.95 o 3 3 0 42.69 45.25 1.10 o 4 3 0 110.53 112.83 1.81 o 5 3 0 126.57 125.33 2.16 o 6 3 0 106.00 102.55 2.23 o 7 3 0 4.95 4.24 0.80 o 0 4 0 885.37 777.76 3.17 o 1 4 0 1623.08 1995.23 22.34 o 2 4 0 789.19 800.64 3.64 o 3 4 0 133.71 127.16 1.74 o 4 4 0 247.02 256.55 2.71 o 5 4 0 167.25 151.71 2.43 o 6 4 0 41.72 39.26 1.19 o 1 5 0 160.93 156.44 1.71 o 2 5 0 266.90 260.70 2.34 o 3 5 0 119.44 119.31 1.84 o 4 5 0 68.81 67.07 1.67 o 5 5 0 37.29 38.80 1.09 o 6 5 0 21.74 23.05 0.92 o 0 6 0 85.02 73.94 1.37 o 1 6 0 9.68 10.37 0.45 o 2 6 0 29.61 30.36 0.86 o 3 6 0 22.29 20.56 0.71 o 4 6 0 581.04 580.53 4.40 o 5 6 0 12.03 11.19 0.75 o 6 6 0 11.32 15.05 0.87 o 1 7 0 11.49 27.22 0.81 o 2 7 0 66.33 64.11 1.55 o 3 7 0 66.61 64.15 1.64 o 4 7 0 65.58 59.48 1.78 o 5 7 0 36.66 34.13 1.06 o 0 8 0 428.76 370.31 3.40 o 1 8 0 252.48 243.82 2.86 o 2 8 0 124.14 126.17 2.23 o 3 8 0 5.14 4.48 0.65 o 4 8 0 54.48 47.47 1.53 o 5 8 0 40.23 42.55 1.30 o 1 9 0 45.11 39.89 1.15 o 2 9 0 27.65 27.86 0.90 o 3 9 0 62.15 62.03 1.70 o 4 9 0 20.02 20.23 0.94 o 0 10 0 17.59 17.65 0.81 o 1 10 0 11.40 11.81 0.74 o 2 10 0 98.63 105.45 2.42 o 3 10 0 67.55 62.39 1.86 o 1 11 0 15.66 18.30 0.91 o -7 0 1 19.86 18.93 0.88 o -6 0 1 21.28 23.04 0.83 o -5 0 1 578.63 569.69 4.01 o -4 0 1 175.44 177.72 2.00 o -3 0 1 966.75 960.87 3.75 o -2 0 1 29.80 25.19 0.67 o -1 0 1 93.26 83.26 0.72 o 0 0 1 1023.62 1135.09 5.29 o 1 0 1 634.21 739.44 9.13 o 2 0 1 318.31 298.94 1.83 o 3 0 1 34.95 39.85 0.96 o 4 0 1 166.53 158.78 2.02 o 5 0 1 302.59 303.86 3.10 o 6 0 1 12.67 12.02 0.74 o 7 0 1 13.32 13.29 0.85 o -7 1 1 3.47 4.52 0.70 o -6 1 1 169.26 164.31 2.62 o -5 1 1 59.87 59.58 1.59 o -4 1 1 6.55 8.22 0.47 o -3 1 1 708.07 664.50 3.18 o -2 1 1 111.74 98.91 1.08 o -1 1 1 1412.97 1659.19 13.28 o 0 1 1 1363.19 1484.88 7.44 o 1 1 1 619.45 710.39 9.44 o 2 1 1 1359.81 1681.05 18.54 o 3 1 1 636.33 589.32 3.12 o 4 1 1 150.81 146.82 1.94 o 5 1 1 99.03 99.98 1.95 o 6 1 1 41.64 40.01 1.26 o 7 1 1 1.15 2.09 0.74 o -7 2 1 1.17 -0.33 1.20 o -6 2 1 236.67 233.94 3.08 o -5 2 1 144.73 139.09 2.16 o -4 2 1 21.71 24.22 0.72 o -3 2 1 73.49 66.10 1.17 o -2 2 1 2898.15 3481.69 26.86 o -1 2 1 2642.53 3161.62 21.38 o 0 2 1 667.68 588.14 83.27 o 1 2 1 437.84 404.70 1.91 o 2 2 1 3153.72 3970.64 30.05 o 3 2 1 693.79 672.07 3.45 o 4 2 1 51.73 53.35 1.33 o 5 2 1 33.07 30.70 0.90 o 6 2 1 25.89 25.07 0.88 o 7 2 1 35.93 33.93 1.05 o -7 3 1 26.02 27.18 1.00 o -6 3 1 6.43 7.39 0.70 o -5 3 1 12.41 12.31 0.69 o -4 3 1 100.16 100.29 1.69 o -3 3 1 1126.10 1125.20 4.50 o -2 3 1 581.38 499.12 2.63 o -1 3 1 380.50 414.61 2.14 o 0 3 1 664.58 648.13 4.00 o 1 3 1 2567.47 3059.20 25.00 o 2 3 1 14.48 15.19 0.45 o 3 3 1 343.45 337.83 2.60 o 4 3 1 230.88 232.14 2.55 o 5 3 1 34.01 34.90 1.09 o 6 3 1 13.00 11.06 0.77 o 7 3 1 6.26 7.23 0.82 o -7 4 1 60.52 64.94 1.84 o -6 4 1 12.98 12.16 0.79 o -5 4 1 33.70 33.88 1.00 o -4 4 1 59.78 54.78 1.45 o -3 4 1 69.96 70.86 1.37 o -2 4 1 139.39 142.50 1.62 o -1 4 1 132.08 141.54 1.47 o 0 4 1 2252.76 2646.76 63.84 o 1 4 1 385.22 390.33 2.41 o 2 4 1 258.43 269.60 2.21 o 3 4 1 67.73 65.61 1.40 o 4 4 1 11.88 12.73 0.61 o 5 4 1 50.36 51.91 1.39 o 6 4 1 16.94 15.73 0.84 o -6 5 1 1.85 0.00 1.14 o -5 5 1 90.48 86.79 2.06 o -4 5 1 327.98 319.85 3.12 o -3 5 1 152.93 162.08 2.07 o -2 5 1 1120.57 1091.25 4.62 o -1 5 1 374.63 372.68 2.59 o 0 5 1 12.09 12.04 0.28 o 1 5 1 4.23 3.33 0.34 o 2 5 1 343.32 354.73 2.74 o 3 5 1 204.30 198.53 2.33 o 4 5 1 162.73 162.17 2.42 o 5 5 1 48.82 48.43 1.45 o 6 5 1 96.23 102.21 2.40 o -6 6 1 125.52 137.05 2.76 o -5 6 1 32.49 33.41 0.98 o -4 6 1 145.88 144.64 2.34 o -3 6 1 234.14 230.34 2.62 o -2 6 1 217.47 216.67 2.35 o -1 6 1 126.88 132.16 1.79 o 0 6 1 43.36 40.40 0.88 o 1 6 1 537.38 509.28 3.36 o 2 6 1 147.89 133.05 1.94 o 3 6 1 245.74 233.35 2.68 o 4 6 1 106.01 105.85 2.09 o 5 6 1 83.37 80.33 2.10 o 6 6 1 3.83 3.72 0.81 o -5 7 1 87.53 89.14 2.26 o -4 7 1 25.55 22.90 0.84 o -3 7 1 37.63 35.78 1.07 o -2 7 1 89.13 93.82 1.81 o -1 7 1 593.61 621.28 4.03 o 0 7 1 260.66 241.80 6.47 o 1 7 1 121.38 100.22 1.79 o 2 7 1 58.80 53.88 1.48 o 3 7 1 171.72 160.86 2.42 o 4 7 1 28.21 29.85 0.95 o 5 7 1 15.68 14.91 0.85 o -5 8 1 18.08 21.30 0.92 o -4 8 1 12.68 12.01 0.79 o -3 8 1 84.89 83.10 2.01 o -2 8 1 222.09 233.65 2.89 o -1 8 1 30.71 34.91 1.04 o 0 8 1 167.26 152.65 5.92 o 1 8 1 17.63 15.87 0.66 o 2 8 1 13.87 11.32 0.66 o 3 8 1 2.00 1.79 0.60 o 4 8 1 28.34 32.37 0.99 o 5 8 1 32.48 32.00 1.09 o -4 9 1 79.01 77.86 2.23 o -3 9 1 132.29 137.93 2.59 o -2 9 1 47.09 46.40 1.31 o -1 9 1 102.05 99.63 2.10 o 0 9 1 150.11 140.80 3.72 o 1 9 1 11.35 9.94 0.65 o 2 9 1 3.57 3.15 0.65 o 3 9 1 13.13 14.00 0.79 o 4 9 1 9.12 11.33 0.83 o -3 10 1 86.22 87.21 2.43 o -2 10 1 59.89 64.12 1.73 o -1 10 1 18.68 18.07 0.83 o 0 10 1 16.32 15.55 1.08 o 1 10 1 20.50 15.65 0.79 o 2 10 1 32.80 34.22 1.08 o 3 10 1 53.38 57.30 1.77 o -1 11 1 32.96 36.99 1.15 o 0 11 1 9.95 9.00 0.57 o 1 11 1 31.40 31.04 1.02 o -7 0 2 3.72 3.00 0.72 o -6 0 2 180.27 170.62 2.62 o -5 0 2 85.33 82.57 1.73 o -4 0 2 49.06 49.53 1.23 o -3 0 2 919.01 933.20 3.73 o -2 0 2 727.80 757.30 2.78 o -1 0 2 36.94 37.49 0.63 o 0 0 2 154.47 137.67 0.66 o 1 0 2 2580.77 2977.56 20.98 o 2 0 2 336.03 338.88 2.09 o 3 0 2 82.00 95.79 1.41 o 4 0 2 95.85 86.07 1.64 o 5 0 2 1.23 -0.44 0.96 o 6 0 2 15.02 15.23 0.79 o 7 0 2 44.89 43.74 1.26 o -7 1 2 4.66 4.39 0.71 o -6 1 2 235.68 232.04 3.01 o -5 1 2 73.94 75.53 1.68 o -4 1 2 403.74 396.45 2.94 o -3 1 2 360.59 341.89 2.32 o -2 1 2 1597.80 2004.83 19.61 o -1 1 2 5363.94 5936.62 27.61 o 0 1 2 360.27 339.71 2.82 o 1 1 2 759.87 899.38 12.03 o 2 1 2 18.15 20.46 0.61 o 3 1 2 17.58 15.90 0.47 o 4 1 2 11.42 10.19 0.54 o 5 1 2 140.77 141.45 2.30 o 6 1 2 25.24 24.16 0.90 o 7 1 2 5.87 5.46 0.84 o -7 2 2 8.69 8.74 0.78 o -6 2 2 132.57 127.38 2.35 o -5 2 2 592.19 580.41 4.11 o -4 2 2 123.29 127.39 1.81 o -3 2 2 395.61 396.43 2.58 o -2 2 2 1433.16 1823.29 19.98 o -1 2 2 649.45 635.77 2.42 o 0 2 2 289.44 292.88 4.09 o 1 2 2 316.24 295.23 1.78 o 2 2 2 319.62 327.79 2.19 o 3 2 2 1201.29 1183.57 4.74 o 4 2 2 136.46 156.43 2.10 o 5 2 2 46.61 43.32 1.29 o 6 2 2 10.92 12.67 0.78 o -7 3 2 24.07 24.47 0.95 o -6 3 2 6.10 5.55 0.70 o -5 3 2 32.98 30.20 0.88 o -4 3 2 468.75 481.19 3.42 o -3 3 2 58.84 56.45 1.18 o -2 3 2 225.82 225.60 1.84 o -1 3 2 652.21 627.99 2.71 o 0 3 2 581.11 547.99 6.68 o 1 3 2 292.33 329.38 2.08 o 2 3 2 559.15 573.89 3.05 o 3 3 2 124.60 136.23 1.80 o 4 3 2 48.51 52.76 1.46 o 5 3 2 456.81 434.11 3.93 o 6 3 2 50.35 50.97 1.54 o -7 4 2 62.68 67.72 1.87 o -6 4 2 21.13 21.48 0.86 o -5 4 2 279.55 276.59 3.12 o -4 4 2 210.42 216.58 2.51 o -3 4 2 120.15 127.97 1.76 o -2 4 2 170.55 159.34 1.72 o -1 4 2 720.35 754.44 3.33 o 0 4 2 2442.26 2996.67 19.55 o 1 4 2 1840.77 2318.50 25.60 o 2 4 2 42.76 43.40 1.07 o 3 4 2 20.05 22.25 0.67 o 4 4 2 16.65 16.74 0.68 o 5 4 2 3.00 3.24 0.65 o 6 4 2 26.95 30.60 0.99 o -6 5 2 33.33 36.82 1.08 o -5 5 2 40.43 41.08 1.20 o -4 5 2 71.41 76.16 1.73 o -3 5 2 11.46 11.39 0.55 o -2 5 2 476.09 477.79 3.15 o -1 5 2 191.86 184.43 1.90 o 0 5 2 105.16 87.89 0.96 o 1 5 2 992.72 1095.10 4.56 o 2 5 2 122.33 128.03 1.77 o 3 5 2 161.35 176.63 2.26 o 4 5 2 321.14 299.08 3.21 o 5 5 2 46.40 45.94 1.31 o 6 5 2 79.79 88.34 2.32 o -6 6 2 72.30 76.55 2.22 o -5 6 2 50.30 51.10 1.51 o -4 6 2 108.54 109.93 2.09 o -3 6 2 113.16 118.49 1.97 o -2 6 2 687.47 681.92 4.06 o -1 6 2 238.74 238.16 2.38 o 0 6 2 21.54 21.57 0.43 o 1 6 2 118.58 112.78 1.73 o 2 6 2 206.05 199.40 2.35 o 3 6 2 100.35 89.85 1.89 o 4 6 2 1.69 2.11 0.58 o 5 6 2 41.48 43.22 1.36 o -5 7 2 28.56 30.72 0.97 o -4 7 2 20.43 20.35 0.79 o -3 7 2 29.13 29.36 0.86 o -2 7 2 247.54 251.40 2.78 o -1 7 2 198.32 201.37 2.44 o 0 7 2 37.46 34.98 1.40 o 1 7 2 467.71 475.40 3.63 o 2 7 2 103.72 101.06 1.91 o 3 7 2 159.35 154.22 2.46 o 4 7 2 12.68 12.53 0.76 o 5 7 2 4.62 4.49 0.79 o -5 8 2 23.30 20.76 0.93 o -4 8 2 47.88 47.73 1.38 o -3 8 2 89.10 87.74 2.01 o -2 8 2 14.95 16.66 0.75 o -1 8 2 308.46 314.56 3.20 o 0 8 2 65.59 57.07 1.83 o 1 8 2 29.30 29.47 0.85 o 2 8 2 18.91 19.85 0.73 o 3 8 2 7.75 7.94 0.67 o 4 8 2 88.95 86.68 2.21 o -4 9 2 22.74 25.74 0.98 o -3 9 2 13.59 11.85 0.81 o -2 9 2 5.69 5.52 0.66 o -1 9 2 22.16 19.52 0.81 o 0 9 2 89.09 81.80 3.20 o 1 9 2 58.67 55.48 1.48 o 2 9 2 60.63 50.73 1.52 o 3 9 2 8.96 5.94 0.75 o 4 9 2 2.34 1.93 0.78 o -3 10 2 10.43 11.26 0.86 o -2 10 2 6.19 5.79 0.78 o -1 10 2 42.65 41.78 1.33 o 0 10 2 9.19 6.74 0.50 o 1 10 2 7.99 8.69 0.71 o 2 10 2 0.39 -1.19 1.19 o 3 10 2 29.50 28.47 1.05 o -1 11 2 7.50 8.14 0.83 o 0 11 2 21.92 18.03 0.68 o 1 11 2 20.77 18.56 0.94 o -7 0 3 0.03 0.40 1.15 o -6 0 3 39.36 35.88 1.08 o -5 0 3 11.53 12.34 0.66 o -4 0 3 601.88 583.72 3.54 o -3 0 3 2011.99 2521.49 26.72 o -2 0 3 0.82 0.89 0.28 o -1 0 3 368.51 355.84 1.81 o 0 0 3 51.37 46.09 0.54 o 1 0 3 5497.16 6660.21 35.75 o 2 0 3 270.09 277.50 2.07 o 3 0 3 47.61 47.70 1.15 o 4 0 3 1.57 2.10 0.57 o 5 0 3 11.60 9.34 0.69 o 6 0 3 271.36 266.71 3.51 o -7 1 3 11.88 12.30 0.82 o -6 1 3 0.24 0.36 0.61 o -5 1 3 188.43 193.55 2.47 o -4 1 3 120.12 124.09 1.77 o -3 1 3 267.47 262.52 2.12 o -2 1 3 906.42 856.44 3.20 o -1 1 3 396.26 377.32 1.91 o 0 1 3 230.00 221.20 2.15 o 1 1 3 199.66 196.22 1.53 o 2 1 3 279.47 280.72 2.10 o 3 1 3 279.40 287.00 2.46 o 4 1 3 199.30 197.35 2.39 o 5 1 3 170.00 159.94 2.47 o 6 1 3 134.47 136.30 2.63 o -7 2 3 4.27 3.92 0.74 o -6 2 3 81.77 81.32 1.97 o -5 2 3 306.82 304.87 3.08 o -4 2 3 170.67 168.79 2.06 o -3 2 3 24.45 21.48 0.67 o -2 2 3 1300.79 1570.95 19.47 o -1 2 3 0.10 0.18 0.46 o 0 2 3 94.98 93.55 0.75 o 1 2 3 744.37 722.75 3.02 o 2 2 3 569.98 537.20 2.98 o 3 2 3 186.25 167.11 2.00 o 4 2 3 104.31 97.01 1.82 o 5 2 3 60.36 59.53 1.72 o 6 2 3 16.56 16.47 0.86 o -7 3 3 10.22 8.45 0.84 o -6 3 3 7.44 9.13 0.71 o -5 3 3 162.45 166.24 2.42 o -4 3 3 357.12 329.18 2.91 o -3 3 3 60.30 57.46 1.22 o -2 3 3 260.74 239.65 1.97 o -1 3 3 920.78 823.14 3.29 o 0 3 3 23.25 23.13 0.77 o 1 3 3 408.79 410.55 2.48 o 2 3 3 218.20 209.55 2.01 o 3 3 3 363.20 359.53 2.92 o 4 3 3 17.60 19.62 0.71 o 5 3 3 30.66 32.39 0.96 o 6 3 3 42.70 39.35 1.14 o -7 4 3 3.41 3.17 0.79 o -6 4 3 19.46 18.90 0.83 o -5 4 3 142.36 141.58 2.34 o -4 4 3 763.68 784.58 4.58 o -3 4 3 1291.27 1271.33 5.21 o -2 4 3 362.16 362.58 2.57 o -1 4 3 314.94 315.33 2.29 o 0 4 3 80.33 92.13 0.93 o 1 4 3 590.60 605.15 3.26 o 2 4 3 84.08 86.13 1.45 o 3 4 3 195.74 198.76 2.34 o 4 4 3 183.58 177.56 2.49 o 5 4 3 118.70 122.20 2.37 o 6 4 3 25.65 28.83 1.00 o -6 5 3 50.27 49.22 1.42 o -5 5 3 61.25 63.29 1.81 o -4 5 3 22.92 22.88 0.76 o -3 5 3 44.80 40.61 1.13 o -2 5 3 6.30 6.66 0.45 o -1 5 3 21.37 23.76 0.72 o 0 5 3 4.74 6.10 0.29 o 1 5 3 123.42 148.45 1.85 o 2 5 3 40.15 43.20 1.23 o 3 5 3 154.02 170.07 2.30 o 4 5 3 32.68 29.66 0.84 o 5 5 3 17.34 16.88 0.85 o 6 5 3 7.35 7.29 0.84 o -6 6 3 12.94 12.48 0.85 o -5 6 3 83.45 83.43 2.09 o -4 6 3 62.65 62.93 1.70 o -3 6 3 91.89 90.11 1.79 o -2 6 3 399.69 395.58 3.20 o -1 6 3 20.27 17.63 0.56 o 0 6 3 289.54 290.94 1.88 o 1 6 3 89.34 98.60 1.70 o 2 6 3 480.87 453.87 3.58 o 3 6 3 124.04 130.53 2.17 o 4 6 3 1.70 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