#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/54/2105444.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_2105444_Fobs loop_ _publ_author_name 'Gallois-Montbrun, Delphine' 'Le Bas, Genevi\`eve' 'Mason, Sax A.' 'Prang\'e, Thierry' 'Lesieur, Sylviane' _publ_section_title ; A highly hydrated \a-cyclodextrin/1-undecanol inclusion complex: crystal structure and hydrogen-bond network from high-resolution neutron diffraction at 20K ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 214 _journal_page_last 227 _journal_volume 69 _journal_year 2013 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.919 _cell_angle_gamma 90.000 _cell_length_a 28.7250 _cell_length_b 27.1950 _cell_length_c 15.8380 _exptl_crystal_F_000 4970.00 _reflns_d_resolution_high 1.0170 _[local]_cod_data_source_file eb5023c11Xraysup3.hkl _[local]_cod_data_source_block c11Xray #BEGIN Tags that were not found in dictionaries: _shelx_title ' c11' _shelx_refln_list_code 4 _shelx_f_calc_maximum 343.38 _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, -z' 'x+1/2, y+1/2, z' '-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 2670.41 5226.51 136.10 o 8 0 0 1320.52 2079.18 61.17 o 10 0 0 6855.10 9364.00 245.64 o 12 0 0 6461.09 5716.37 152.22 o 14 0 0 546.11 471.13 25.13 o 16 0 0 8054.10 6691.59 202.01 o 18 0 0 39.50 28.69 17.31 o 20 0 0 1175.22 1261.64 58.80 o 22 0 0 5.10 15.17 20.63 o 24 0 0 7.46 6.88 22.29 o 26 0 0 40.35 61.17 28.22 o 28 0 0 395.50 311.56 49.08 o 3 1 0 5289.95 4800.49 88.34 o 5 1 0 3260.32 1703.43 33.11 o 7 1 0 13687.12 12737.94 233.20 o 9 1 0 20405.07 20572.10 577.47 o 11 1 0 34115.58 30526.94 548.68 o 13 1 0 35561.13 34327.86 615.46 o 15 1 0 15313.38 16099.55 333.52 o 17 1 0 4443.61 3647.80 82.54 o 19 1 0 6368.35 7589.03 204.39 o 21 1 0 739.77 695.97 30.18 o 23 1 0 708.06 733.52 34.36 o 25 1 0 1384.88 1473.23 64.02 o 27 1 0 99.93 107.47 22.25 o 0 2 0 969.85 516.42 11.14 o 4 2 0 31639.22 39547.79 704.16 o 8 2 0 19635.06 12995.32 237.31 o 10 2 0 35595.07 29586.34 531.34 o 12 2 0 34460.13 31382.66 564.01 o 14 2 0 6893.80 8692.12 197.98 o 16 2 0 30553.63 32570.52 668.69 o 18 2 0 5568.61 5266.46 117.68 o 20 2 0 756.81 941.20 33.45 o 22 2 0 2025.65 2630.55 89.02 o 24 2 0 705.79 816.03 38.97 o 26 2 0 107.61 143.22 20.87 o 28 2 0 1728.81 1916.18 138.63 o 1 3 0 618.40 882.59 12.83 o 3 3 0 7120.71 7648.14 124.52 o 5 3 0 19938.93 30871.37 552.47 o 7 3 0 9810.86 8848.99 162.80 o 9 3 0 11980.94 15206.32 276.90 o 11 3 0 8560.02 11737.92 218.28 o 13 3 0 17802.39 21926.88 453.82 o 15 3 0 4038.34 4010.18 95.08 o 17 3 0 782.22 957.17 36.40 o 19 3 0 5537.30 5212.01 182.22 o 21 3 0 1232.69 1282.30 45.23 o 23 3 0 789.46 779.19 35.81 o 25 3 0 461.45 436.29 29.51 o 27 3 0 1212.01 1265.57 65.55 o 2 4 0 12513.35 19086.48 242.68 o 8 4 0 25373.76 18767.18 340.91 o 10 4 0 81953.29 86376.06 1536.79 o 12 4 0 23276.64 17739.87 323.00 o 14 4 0 7536.50 5727.53 122.23 o 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o 3 7 0 69235.59 62762.87 794.33 o 5 7 0 11257.97 9119.98 138.48 o 7 7 0 3085.77 2122.46 35.71 o 9 7 0 2645.01 2242.57 41.68 o 11 7 0 20524.65 23416.56 423.59 o 13 7 0 993.51 1115.04 30.08 o 15 7 0 7241.51 6864.44 147.70 o 17 7 0 9230.99 9292.83 219.62 o 19 7 0 2235.09 2237.98 67.37 o 21 7 0 1815.52 1753.15 62.87 o 23 7 0 1230.39 1685.56 66.68 o 25 7 0 165.54 326.76 27.14 o 27 7 0 224.03 170.38 26.27 o 0 8 0 2722.16 961.23 23.95 o 2 8 0 26265.91 14089.87 182.48 o 4 8 0 65580.48 65621.29 887.06 o 6 8 0 44147.60 49231.79 720.69 o 8 8 0 11333.61 10719.23 309.78 o 10 8 0 9226.26 8314.25 139.28 o 12 8 0 3690.68 5231.39 101.27 o 14 8 0 10391.52 12099.85 252.86 o 16 8 0 3903.48 6088.70 132.52 o 18 8 0 550.31 608.74 34.97 o 20 8 0 311.09 333.50 22.83 o 22 8 0 178.65 237.62 22.78 o 24 8 0 1268.99 1344.89 59.40 o 26 8 0 480.66 569.28 37.89 o 1 9 0 11359.77 11587.02 151.05 o 3 9 0 1660.81 2705.57 44.10 o 5 9 0 5294.80 3472.22 52.25 o 7 9 0 26606.18 28048.11 413.67 o 9 9 0 824.68 978.09 52.76 o 11 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6 14 0 5456.40 6740.92 109.74 o 8 14 0 596.97 878.11 57.62 o 10 14 0 5701.41 6422.35 115.18 o 12 14 0 6947.75 7043.05 148.66 o 14 14 0 872.22 869.01 59.99 o 16 14 0 1804.21 1774.97 69.47 o 18 14 0 587.05 559.31 28.52 o 20 14 0 715.70 965.83 46.09 o 22 14 0 1007.92 984.32 44.17 o 1 15 0 526.76 542.16 30.82 o 3 15 0 2472.57 1923.85 45.17 o 5 15 0 10606.38 10755.27 160.53 o 7 15 0 664.63 643.15 18.40 o 9 15 0 25813.98 26656.25 451.48 o 11 15 0 892.95 886.37 25.12 o 13 15 0 6975.31 6361.36 140.47 o 15 15 0 1260.73 1005.64 86.31 o 17 15 0 624.59 691.39 77.18 o 19 15 0 176.44 195.73 21.66 o 21 15 0 1335.22 1464.46 69.71 o 23 15 0 169.50 172.35 27.24 o 0 16 0 5100.43 3255.22 75.87 o 2 16 0 2478.04 2469.14 41.99 o 4 16 0 3567.67 3170.33 95.20 o 6 16 0 4192.72 3912.40 73.38 o 8 16 0 2638.25 4237.73 86.98 o 10 16 0 2440.41 2208.70 50.38 o 12 16 0 7629.62 7384.53 160.73 o 14 16 0 438.22 436.51 40.55 o 16 16 0 856.18 790.57 32.98 o 18 16 0 2861.44 2907.03 148.93 o 20 16 0 1827.66 1639.65 85.93 o 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123.32 o -27 3 1 97.72 130.56 24.18 o -25 3 1 1133.93 1235.87 54.63 o -23 3 1 910.43 781.70 35.33 o -21 3 1 1249.43 1837.91 59.56 o -19 3 1 3865.92 4586.64 152.81 o -17 3 1 2571.44 3738.77 124.95 o -15 3 1 6298.56 4975.75 107.43 o -13 3 1 6668.28 6078.77 165.26 o -11 3 1 5233.41 4404.96 128.63 o -9 3 1 4261.90 4826.34 92.87 o -7 3 1 3686.33 3178.73 62.20 o -5 3 1 22044.51 14022.50 254.27 o -3 3 1 4380.22 7297.96 119.20 o -1 3 1 732.04 623.38 12.57 o 1 3 1 3814.67 9910.05 126.99 o 3 3 1 1089.03 827.70 66.63 o 5 3 1 23712.84 27648.93 495.25 o 7 3 1 56956.86 59130.80 1055.32 o 9 3 1 847.74 637.51 18.43 o 11 3 1 62914.67 51302.54 919.75 o 13 3 1 1045.38 753.23 23.05 o 15 3 1 12658.41 15854.23 327.60 o 17 3 1 8491.89 9687.70 204.96 o 19 3 1 2104.86 2455.32 91.52 o 21 3 1 4560.52 5653.42 165.89 o 23 3 1 270.58 312.97 48.73 o 25 3 1 1732.72 1804.53 88.55 o 27 3 1 1944.54 2184.42 104.15 o -26 4 1 2110.31 3098.19 129.60 o -24 4 1 3341.64 3402.99 121.05 o -22 4 1 2484.54 2887.54 115.94 o -20 4 1 1356.49 1639.95 50.97 o -18 4 1 447.84 468.49 56.19 o -16 4 1 1067.65 1861.03 45.60 o -14 4 1 5696.03 4065.05 99.70 o -12 4 1 13907.71 17963.47 404.26 o -10 4 1 1325.14 873.02 38.06 o -8 4 1 16995.79 21655.45 391.98 o -6 4 1 63212.23 97093.95 3456.76 o -4 4 1 6758.24 4680.14 160.88 o -2 4 1 3423.22 2979.47 39.98 o 0 4 1 19367.17 14391.99 419.44 o 2 4 1 60.29 30.03 7.94 o 6 4 1 55096.66 81729.02 1633.89 o 8 4 1 37398.52 33245.64 596.02 o 10 4 1 9117.08 19369.95 350.49 o 12 4 1 7161.77 6789.22 127.75 o 14 4 1 36180.36 48011.30 976.72 o 16 4 1 1323.51 1133.28 32.75 o 18 4 1 6809.22 7644.65 183.00 o 20 4 1 3978.17 4438.62 122.05 o 22 4 1 1078.17 2005.03 104.68 o 24 4 1 1122.17 769.99 37.90 o 26 4 1 745.53 833.45 64.14 o -27 5 1 299.27 279.64 26.21 o -25 5 1 364.61 504.46 52.99 o -23 5 1 311.69 443.02 28.45 o -21 5 1 1854.00 1920.52 68.05 o -19 5 1 170.48 159.58 22.41 o -17 5 1 4288.68 3470.55 112.63 o -15 5 1 494.28 615.38 38.53 o -13 5 1 202.91 339.58 29.16 o -11 5 1 6855.49 7653.93 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