#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2205353.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_2205353_Fobs loop_ _publ_author_name 'Gehle, Dietmar' 'Fl\"orke, Ulrich' 'Krohn, Karsten' _publ_section_title ; 1,6-Anhydro-2-iodo-2-deoxy-\b-D-glucopyranose (Iodolevoglucosan) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o664 _journal_page_last o666 _journal_volume 61 _journal_year 2005 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.0641 _cell_length_b 10.6966 _cell_length_c 11.7335 _exptl_crystal_F_000 520.00 _reflns_d_resolution_high 0.7549 _[local]_cod_data_source_file rz6050Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C6 H9 O4 I in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 261.79 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -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 16474.48 17082.85 249.34 o 4 0 0 9777.69 9582.59 152.91 o 6 0 0 7656.91 7784.35 174.16 o 8 0 0 1468.91 1571.06 104.09 o 1 1 0 10593.29 12336.45 127.20 o 2 1 0 818.45 882.07 25.97 o 3 1 0 15893.30 16724.96 249.18 o 4 1 0 1043.28 1066.32 29.08 o 5 1 0 2247.73 1996.72 121.80 o 6 1 0 254.05 240.87 17.51 o 7 1 0 1227.04 1211.83 100.91 o 8 1 0 106.91 58.31 42.09 o 1 2 0 592.52 710.90 16.44 o 2 2 0 1760.69 1916.73 25.63 o 3 2 0 9.51 19.90 3.55 o 4 2 0 541.14 572.66 14.18 o 5 2 0 1232.62 1152.17 31.08 o 6 2 0 82.16 89.54 14.47 o 7 2 0 99.75 86.78 15.98 o 1 3 0 5674.07 6312.40 84.81 o 2 3 0 2510.58 2766.41 70.79 o 3 3 0 6284.23 6389.29 80.86 o 4 3 0 26.89 29.87 4.89 o 5 3 0 539.00 533.67 25.19 o 6 3 0 453.18 427.49 27.13 o 7 3 0 956.07 1002.00 42.82 o 0 4 0 68534.26 68328.16 1186.69 o 1 4 0 3199.11 3430.66 44.94 o 2 4 0 14289.87 14485.42 188.53 o 3 4 0 459.86 464.11 15.75 o 4 4 0 9635.58 9196.62 153.89 o 5 4 0 241.09 240.59 19.83 o 6 4 0 4519.13 4433.52 97.25 o 7 4 0 4.03 -3.23 12.74 o 1 5 0 10366.47 10200.13 269.77 o 2 5 0 4.29 14.13 4.66 o 3 5 0 14781.79 14417.22 192.78 o 4 5 0 941.17 929.02 32.03 o 5 5 0 4519.19 4265.34 90.48 o 6 5 0 316.83 277.77 30.57 o 7 5 0 645.34 672.87 71.19 o 0 6 0 485.02 457.46 19.40 o 1 6 0 44.18 52.67 5.24 o 2 6 0 4033.32 4026.41 64.55 o 3 6 0 164.81 174.90 12.43 o 4 6 0 1316.17 1328.45 40.38 o 5 6 0 955.62 869.60 44.62 o 6 6 0 1001.79 983.82 98.29 o 7 6 0 23.68 19.60 15.52 o 1 7 0 845.40 863.29 19.27 o 2 7 0 1763.48 1810.62 37.43 o 3 7 0 939.95 948.60 36.42 o 4 7 0 85.79 91.69 16.82 o 5 7 0 222.29 212.57 26.26 o 6 7 0 235.46 223.40 34.11 o 0 8 0 8061.96 8213.58 235.97 o 1 8 0 618.95 647.66 17.35 o 2 8 0 7285.62 6957.81 290.88 o 3 8 0 306.86 313.22 19.97 o 4 8 0 4830.37 4701.34 123.48 o 5 8 0 82.63 100.46 20.17 o 6 8 0 1271.58 1221.80 76.06 o 1 9 0 7832.83 7468.69 111.30 o 2 9 0 6.70 11.17 9.85 o 3 9 0 6282.22 5989.87 198.59 o 4 9 0 126.45 114.36 20.73 o 5 9 0 2600.78 2530.47 88.78 o 6 9 0 137.85 101.87 24.01 o 0 10 0 3715.84 3458.48 91.51 o 1 10 0 2.25 4.68 7.28 o 2 10 0 2568.01 2577.06 63.61 o 3 10 0 582.76 565.75 28.70 o 4 10 0 983.76 996.98 54.88 o 5 10 0 188.85 176.01 27.42 o 1 11 0 105.56 105.79 13.06 o 2 11 0 434.64 463.03 26.97 o 3 11 0 12.96 33.49 14.72 o 4 11 0 13.61 15.26 15.57 o 5 11 0 17.83 37.01 17.97 o 0 12 0 1169.79 1168.10 77.97 o 1 12 0 136.64 162.51 24.55 o 2 12 0 1637.14 1660.46 46.68 o 3 12 0 24.23 17.96 11.17 o 4 12 0 788.67 801.11 62.48 o 1 13 0 3187.99 3166.72 104.92 o 2 13 0 54.15 71.74 20.84 o 3 13 0 2249.82 2317.12 70.67 o 0 14 0 2334.50 2458.40 132.22 o 1 14 0 17.15 37.61 15.88 o 2 0 1 401.84 438.48 27.68 o 3 0 1 963.47 1011.19 33.11 o 4 0 1 684.51 693.88 18.35 o 5 0 1 744.24 788.46 21.79 o 6 0 1 231.28 228.64 17.33 o 7 0 1 83.36 118.93 23.85 o 8 0 1 342.91 379.89 41.72 o -7 1 1 488.84 505.62 31.58 o -6 1 1 1955.86 1886.91 46.07 o -5 1 1 247.68 233.50 15.28 o -4 1 1 4431.17 4424.15 62.29 o -3 1 1 412.96 441.30 12.30 o -2 1 1 14496.88 15758.05 179.88 o -1 1 1 11827.23 13572.94 140.39 o 0 1 1 5062.44 5718.68 104.17 o 1 1 1 11898.66 13688.83 170.96 o 2 1 1 14673.35 15720.07 178.57 o 3 1 1 328.48 333.89 8.94 o 4 1 1 4278.57 4183.34 53.99 o 5 1 1 287.66 263.31 14.18 o 6 1 1 2032.07 1943.20 47.61 o 7 1 1 496.34 530.92 31.73 o -7 2 1 2980.49 3084.61 142.66 o -6 2 1 35.55 19.60 15.27 o -5 2 1 8751.74 8636.49 147.92 o -4 2 1 836.19 871.39 25.04 o -3 2 1 16235.73 16324.54 244.22 o -2 2 1 783.63 865.10 20.88 o -1 2 1 31605.28 32791.04 409.66 o 0 2 1 1976.26 2272.04 26.88 o 1 2 1 31762.55 33322.70 410.28 o 2 2 1 884.85 946.31 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338.62 32.14 o 7 4 1 294.93 296.04 34.09 o -7 5 1 380.89 407.46 39.57 o -6 5 1 804.04 766.28 35.54 o -5 5 1 375.27 370.22 24.27 o -4 5 1 1330.09 1329.05 33.53 o -3 5 1 99.21 98.40 9.51 o -2 5 1 4304.04 4328.23 67.63 o -1 5 1 1643.39 1702.40 62.41 o 0 5 1 1257.68 1258.05 21.89 o 1 5 1 1653.05 1797.21 64.49 o 2 5 1 4206.23 4242.66 64.75 o 3 5 1 89.84 90.48 8.05 o 4 5 1 1398.28 1379.67 39.60 o 5 5 1 382.13 362.09 31.04 o 6 5 1 830.74 855.77 47.07 o 7 5 1 352.03 322.54 36.40 o -7 6 1 1767.30 1906.79 79.91 o -6 6 1 77.69 94.89 20.40 o -5 6 1 4826.03 4611.94 97.65 o -4 6 1 765.08 715.56 29.13 o -3 6 1 8573.49 8355.62 142.03 o -2 6 1 466.42 505.16 41.91 o -1 6 1 12863.96 12914.68 128.12 o 0 6 1 944.74 925.04 19.13 o 1 6 1 13203.32 13588.68 301.25 o 2 6 1 526.53 550.30 38.28 o 3 6 1 8599.89 8487.00 120.35 o 4 6 1 758.67 731.90 37.56 o 5 6 1 4499.21 4402.83 119.27 o 6 6 1 65.31 92.98 20.25 o 7 6 1 1830.29 1744.78 76.54 o -6 7 1 2073.88 1973.61 77.76 o -5 7 1 145.16 151.18 22.44 o -4 7 1 5011.56 4882.26 98.58 o -3 7 1 2007.42 1904.20 41.65 o -2 7 1 8359.88 8356.15 121.77 o -1 7 1 521.22 509.89 11.58 o 0 7 1 11064.14 11105.71 134.40 o 1 7 1 467.95 444.62 23.00 o 2 7 1 8198.26 8321.14 175.23 o 3 7 1 1987.00 1942.84 48.40 o 4 7 1 5106.50 4939.88 124.52 o 5 7 1 131.37 137.42 29.93 o 6 7 1 2049.70 2036.05 79.69 o -6 8 1 360.18 338.09 36.42 o -5 8 1 1324.14 1294.74 74.27 o -4 8 1 358.68 344.99 30.59 o -3 8 1 1681.48 1598.10 38.76 o -2 8 1 168.09 158.02 12.60 o -1 8 1 4446.47 4472.15 76.68 o 0 8 1 384.76 378.97 13.63 o 1 8 1 4399.68 4424.58 84.38 o 2 8 1 134.91 133.56 13.89 o 3 8 1 1656.24 1702.37 55.67 o 4 8 1 384.40 393.29 32.08 o 5 8 1 1304.15 1316.90 59.55 o 6 8 1 337.94 344.45 36.90 o -6 9 1 155.82 174.85 28.44 o -5 9 1 247.03 216.30 29.68 o -4 9 1 133.88 145.24 22.58 o -3 9 1 179.69 168.43 17.71 o -2 9 1 252.86 252.39 18.14 o -1 9 1 123.95 109.07 13.44 o 0 9 1 184.03 180.19 11.05 o 1 9 1 116.42 120.29 10.53 o 2 9 1 267.58 274.41 23.12 o 3 9 1 208.27 197.07 23.42 o 4 9 1 151.27 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92.23 17.68 o -3 13 1 35.49 49.08 19.87 o -2 13 1 109.52 115.79 18.31 o -1 13 1 72.87 79.28 19.50 o 0 13 1 1.61 -3.71 10.21 o 1 13 1 72.61 90.76 30.90 o 2 13 1 97.99 101.81 22.14 o 3 13 1 39.15 36.38 19.23 o -1 14 1 777.61 796.66 50.78 o 0 14 1 441.11 471.34 42.96 o 1 14 1 698.96 677.20 46.58 o 0 0 2 1202.92 1368.87 25.80 o 1 0 2 5304.04 5977.11 85.16 o 2 0 2 25487.54 27185.09 277.91 o 3 0 2 3956.13 4104.14 50.57 o 4 0 2 13971.57 13814.63 186.89 o 5 0 2 2107.49 2047.68 43.72 o 6 0 2 2065.71 2120.19 71.15 o 7 0 2 578.19 336.39 223.81 o -7 1 2 1630.25 1628.66 54.26 o -6 1 2 1532.66 1538.94 41.01 o -5 1 2 4741.33 4723.97 71.23 o -4 1 2 2032.53 1923.23 34.67 o -3 1 2 4005.48 4039.17 55.71 o -2 1 2 7545.90 8105.11 97.71 o -1 1 2 18316.14 19885.95 189.32 o 0 1 2 2388.63 2761.91 35.39 o 1 1 2 18062.59 20063.02 223.87 o 2 1 2 7304.02 7867.19 86.08 o 3 1 2 3703.04 3688.74 52.90 o 4 1 2 1931.70 1861.01 38.40 o 5 1 2 4982.48 4974.88 73.60 o 6 1 2 1524.74 1522.48 40.71 o 7 1 2 1554.98 1580.85 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