#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/54/2105443.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_2105443_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_coeditor_code EB5023 _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 95.827 _cell_angle_gamma 90.000 _cell_length_a 28.7452 _cell_length_b 27.0276 _cell_length_c 15.7252 _exptl_crystal_F_000 1431.07 _reflns_d_resolution_high 0.7410 _[local]_cod_data_source_file eb5023C11neutronsup2.hkl _[local]_cod_data_source_block C11neutron #BEGIN Tags that were not found in dictionaries: _shelx_title ' C11C2 d19 1.4616Ang 20K 5.6.07' _shelx_refln_list_code 4 _shelx_f_calc_maximum 640.33 _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 8 0 0 3019.79 5249.31 501.80 o 10 0 0 13256.18 9201.77 486.61 o 12 0 0 9496.65 9712.18 640.89 o 14 0 0 78629.28 76981.90 895.10 o 16 0 0 369.67 89.15 239.97 o 18 0 0 4260.35 3183.25 197.78 o 20 0 0 1843.01 2819.68 236.26 o 22 0 0 16642.06 18580.70 3294.32 o 24 0 0 4444.61 9715.92 1585.64 o 26 0 0 781.16 2217.42 303.73 o 28 0 0 3820.54 3880.96 266.84 o 30 0 0 24726.46 34997.59 626.44 o 32 0 0 7186.16 6662.82 501.87 o 34 0 0 2374.26 3248.37 993.30 o 36 0 0 1283.96 2375.88 939.61 o 38 0 0 1815.25 4000.06 859.07 o 7 1 0 8181.07 8032.04 605.89 o 9 1 0 39366.35 48367.36 403.90 o 11 1 0 30411.68 25673.91 364.01 o 13 1 0 140644.44 125570.05 1148.92 o 15 1 0 79736.80 77940.70 813.01 o 17 1 0 25713.16 20470.16 638.62 o 19 1 0 26603.71 20667.68 1078.54 o 21 1 0 1004.31 4284.40 378.76 o 23 1 0 1991.33 10555.31 714.35 o 25 1 0 6054.38 11032.97 1207.60 o 27 1 0 379.60 498.50 195.19 o 29 1 0 8473.09 6636.90 1002.61 o 31 1 0 11.56 -149.23 173.70 o 33 1 0 1699.74 2419.37 710.16 o 35 1 0 230.71 172.93 704.71 o 37 1 0 1269.56 2133.33 612.15 o 8 2 0 9203.37 10622.23 265.65 o 10 2 0 19851.74 30022.38 392.33 o 12 2 0 5135.67 6640.29 433.53 o 14 2 0 53622.08 55604.50 392.04 o 16 2 0 41655.13 45727.74 561.88 o 18 2 0 20720.97 28523.81 537.14 o 20 2 0 2687.35 2862.86 386.16 o 22 2 0 5349.66 7024.27 594.29 o 24 2 0 2194.95 3134.98 1424.70 o 26 2 0 4295.48 6220.00 482.00 o 28 2 0 8259.82 7587.22 536.26 o 30 2 0 4086.64 3229.55 442.16 o 32 2 0 1440.01 921.06 220.87 o 34 2 0 168.03 732.60 640.62 o 36 2 0 1730.90 1361.13 659.61 o 38 2 0 469.58 1039.55 563.25 o 7 3 0 9305.23 14391.98 171.63 o 9 3 0 9934.89 12008.11 311.88 o 11 3 0 23327.11 23897.48 297.77 o 13 3 0 14535.50 22747.33 290.90 o 15 3 0 5151.46 5375.21 537.51 o 17 3 0 4733.97 3749.51 425.96 o 19 3 0 19972.98 15487.43 687.50 o 21 3 0 11094.70 12545.49 985.51 o 23 3 0 15470.17 15298.99 678.25 o 25 3 0 4864.44 4619.99 1441.45 o 27 3 0 12762.57 15072.93 929.31 o 29 3 0 968.87 877.00 476.91 o 31 3 0 4012.96 3332.32 441.22 o 33 3 0 856.48 2310.15 1416.13 o 35 3 0 1389.61 1622.47 1026.86 o 37 3 0 3292.32 2349.03 899.34 o 6 4 0 118680.55 129082.64 999.49 o 8 4 0 3428.46 1912.32 139.38 o 10 4 0 94641.28 108199.20 1592.82 o 12 4 0 85403.11 80622.65 1422.61 o 14 4 0 25676.45 21712.09 541.36 o 16 4 0 14742.14 13291.16 836.22 o 18 4 0 4271.56 6025.07 319.86 o 20 4 0 2158.60 1785.43 691.30 o 22 4 0 8903.67 15105.66 954.18 o 24 4 0 13620.05 17507.70 926.60 o 26 4 0 1331.54 1527.84 331.31 o 28 4 0 2197.95 2066.56 238.14 o 30 4 0 5808.14 6620.85 1014.45 o 32 4 0 675.63 533.99 405.66 o 34 4 0 148.69 456.38 979.88 o 36 4 0 554.50 442.96 872.50 o 38 4 0 267.62 1302.03 845.65 o 5 5 0 21512.73 19643.35 672.52 o 7 5 0 29817.18 22434.67 397.63 o 9 5 0 113256.40 112988.18 1997.99 o 11 5 0 15418.16 17475.25 361.18 o 13 5 0 5888.86 6422.66 391.15 o 15 5 0 90633.20 86301.82 1289.89 o 17 5 0 1944.15 4015.70 888.52 o 19 5 0 42954.01 35074.73 332.22 o 21 5 0 11851.59 12396.02 495.97 o 23 5 0 4483.24 5558.18 871.05 o 25 5 0 10327.42 14875.84 1104.35 o 27 5 0 5214.92 6426.46 350.68 o 29 5 0 3226.73 3091.39 574.91 o 31 5 0 541.46 552.21 227.29 o 33 5 0 1256.37 791.96 1020.15 o 35 5 0 1572.86 3100.72 953.04 o 4 6 0 97848.28 132038.52 2169.49 o 6 6 0 7064.92 2781.65 180.90 o 8 6 0 14594.40 21492.87 505.58 o 10 6 0 44151.97 38809.68 639.32 o 12 6 0 16137.23 13941.63 552.18 o 14 6 0 3157.25 3661.36 439.96 o 16 6 0 44658.86 55775.95 450.85 o 18 6 0 18039.47 19008.71 1477.91 o 20 6 0 49885.56 47209.34 1461.82 o 22 6 0 18201.26 22430.72 3396.03 o 24 6 0 16814.86 23729.59 2932.33 o 26 6 0 3737.83 3706.63 449.67 o 28 6 0 2933.49 2854.36 1023.97 o 30 6 0 2201.92 1857.73 1241.63 o 32 6 0 3137.47 3779.81 1459.82 o 34 6 0 124.52 -638.10 638.10 o 36 6 0 1151.27 1615.13 569.25 o 1 7 0 33456.34 48632.83 784.95 o 3 7 0 45640.85 58435.41 692.26 o 5 7 0 8659.80 10810.31 234.17 o 7 7 0 11366.51 13158.86 500.86 o 9 7 0 8783.62 10893.19 501.00 o 11 7 0 30314.16 42281.69 440.19 o 13 7 0 9641.46 10828.32 716.86 o 15 7 0 17578.64 14611.48 606.00 o 17 7 0 28455.77 20884.37 503.74 o 19 7 0 12812.91 14393.76 554.68 o 21 7 0 52830.38 51965.65 1877.36 o 23 7 0 6.33 -293.78 293.78 o 25 7 0 5070.97 4060.38 779.91 o 27 7 0 1588.35 751.69 375.84 o 29 7 0 1355.96 1427.06 765.11 o 31 7 0 2872.19 1186.38 350.92 o 35 7 0 1362.37 3597.37 966.46 o 37 7 0 480.65 2711.45 818.80 o 0 8 0 6074.32 2534.65 78.00 o 2 8 0 14268.89 8068.97 255.41 o 4 8 0 46961.61 35574.05 490.60 o 6 8 0 26566.47 29322.48 640.81 o 8 8 0 38351.87 40281.26 1025.98 o 10 8 0 101337.68 99049.71 2331.11 o 12 8 0 14496.57 14662.79 1358.67 o 14 8 0 3157.79 3779.22 504.10 o 16 8 0 20543.14 16315.33 651.58 o 18 8 0 13126.92 11500.13 1070.18 o 20 8 0 4099.09 5510.93 1596.34 o 22 8 0 626.63 778.95 347.92 o 24 8 0 2667.23 772.53 1548.53 o 26 8 0 1301.56 2059.72 510.79 o 28 8 0 399.36 286.04 590.61 o 30 8 0 159.53 188.75 348.26 o 32 8 0 809.11 3355.76 1100.69 o 34 8 0 346.38 -362.42 926.19 o 36 8 0 4757.89 5409.48 939.61 o 1 9 0 2661.74 3146.82 274.39 o 3 9 0 26150.79 30272.69 525.59 o 5 9 0 33405.34 33368.92 481.64 o 7 9 0 54819.55 57493.43 1576.96 o 9 9 0 13862.85 15387.16 895.02 o 11 9 0 6823.89 8248.21 1295.97 o 13 9 0 12734.32 12399.07 1120.55 o 15 9 0 27775.40 23015.19 697.47 o 17 9 0 35744.84 33166.02 946.75 o 19 9 0 15866.81 14901.73 2108.57 o 21 9 0 25718.95 24150.76 1979.92 o 23 9 0 5115.84 15258.87 2651.05 o 25 9 0 11685.84 12584.12 387.56 o 27 9 0 8374.27 6739.37 354.11 o 29 9 0 6049.95 5005.45 749.51 o 31 9 0 401.80 357.35 691.29 o 33 9 0 2171.56 4926.25 993.30 o 35 9 0 4032.71 2657.76 1073.84 o 37 9 0 1422.31 93.96 859.07 o 0 10 0 32757.63 39041.57 743.89 o 2 10 0 15685.29 24962.87 405.91 o 4 10 0 37586.57 46157.06 565.22 o 6 10 0 75532.18 89449.34 1647.69 o 8 10 0 38890.90 42944.29 1122.37 o 10 10 0 20836.26 22122.97 1758.24 o 12 10 0 17515.55 18025.35 760.28 o 14 10 0 6763.22 6156.40 583.42 o 16 10 0 23420.49 18919.92 1183.83 o 18 10 0 26189.25 26036.91 1032.66 o 20 10 0 25142.30 25165.28 490.17 o 22 10 0 2460.75 1212.72 554.77 o 24 10 0 3632.59 3005.49 604.04 o 26 10 0 3460.89 4349.09 496.72 o 28 10 0 906.70 361.75 250.84 o 30 10 0 3396.33 1606.01 256.00 o 32 10 0 325.96 1355.73 993.30 o 36 10 0 1463.80 429.54 993.30 o 1 11 0 62116.48 63322.52 841.54 o 3 11 0 111690.38 100756.27 2004.50 o 5 11 0 45482.80 52766.00 831.58 o 7 11 0 42894.70 40943.44 843.18 o 9 11 0 36960.27 42387.02 1242.05 o 11 11 0 3251.70 1611.05 778.85 o 13 11 0 22757.30 13240.03 1560.93 o 15 11 0 26959.57 28138.32 373.04 o 17 11 0 64580.15 60774.38 1679.77 o 19 11 0 16503.05 16481.93 1805.70 o 21 11 0 6689.82 11268.11 1332.81 o 23 11 0 12286.79 10253.66 293.39 o 25 11 0 5337.55 4933.89 473.21 o 27 11 0 4312.35 3643.91 928.69 o 29 11 0 3102.34 2581.85 258.27 o 31 11 0 2476.82 4751.75 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23853.66 33171.40 2305.71 o 21 13 0 10931.21 15948.42 3087.47 o 23 13 0 24405.04 22311.24 861.07 o 25 13 0 11026.90 10340.33 724.84 o 27 13 0 214.86 667.54 257.12 o 29 13 0 2787.25 2749.48 927.53 o 31 13 0 1133.70 510.08 993.30 o 33 13 0 2552.29 3986.64 1047.00 o 35 13 0 1099.74 -322.15 872.50 o 0 14 0 116700.73 115613.73 2715.63 o 2 14 0 78.75 4542.21 593.56 o 4 14 0 97971.03 106827.23 2223.26 o 6 14 0 5026.80 4460.42 123.46 o 8 14 0 2319.71 4620.65 1107.48 o 10 14 0 32715.46 22793.65 689.54 o 12 14 0 94193.94 91095.69 4781.53 o 14 14 0 26089.26 30132.73 2080.57 o 16 14 0 18412.34 19418.65 1805.40 o 18 14 0 4578.63 4892.33 321.04 o 20 14 0 18940.54 17564.16 1048.78 o 22 14 0 10393.92 9144.19 632.04 o 24 14 0 4728.58 4385.25 1093.98 o 26 14 0 1906.16 4132.86 1268.48 o 28 14 0 329.56 213.92 326.58 o 30 14 0 3063.43 4698.06 966.46 o 34 14 0 2899.87 3248.37 993.30 o 1 15 0 6953.90 8942.59 645.35 o 3 15 0 39031.32 32468.50 571.95 o 5 15 0 31450.86 34422.63 622.88 o 7 15 0 1480.84 2153.24 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30283.09 26942.17 711.51 o 5 17 0 70623.38 57281.15 1380.89 o 7 17 0 4243.27 1592.65 138.07 o 9 17 0 10036.02 8815.63 1070.83 o 11 17 0 2688.29 4053.97 1063.17 o 13 17 0 4116.31 8749.63 1619.71 o 15 17 0 9103.39 16591.10 1845.67 o 17 17 0 18202.15 22917.55 5550.42 o 19 17 0 2448.58 1875.21 1079.81 o 21 17 0 656.36 709.07 358.07 o 23 17 0 2317.55 4684.81 2187.95 o 25 17 0 1534.43 1921.99 324.71 o 27 17 0 507.78 414.97 261.75 o 0 18 0 6238.76 5447.27 820.48 o 2 18 0 7217.47 6307.25 246.56 o 4 18 0 82672.13 84522.04 1635.40 o 6 18 0 31036.92 27986.78 1156.53 o 8 18 0 25979.01 30401.82 318.13 o 10 18 0 13331.78 17716.88 3623.03 o 12 18 0 75556.26 76835.62 3262.66 o 14 18 0 15380.23 19056.95 2925.67 o 16 18 0 36959.95 42662.49 1966.94 o 18 18 0 7589.06 12076.62 1913.15 o 20 18 0 582.06 270.17 554.07 o 22 18 0 2126.91 3479.27 1328.88 o 24 18 0 260.00 73.55 389.27 o 26 18 0 169.64 1802.64 2261.78 o 28 18 0 3269.02 3006.76 939.61 o 1 19 0 7557.49 9225.96 555.59 o 3 19 0 8391.86 15840.91 988.03 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3309.45 1183.84 o 3 21 0 3272.79 1511.10 139.00 o 5 21 0 4974.93 8202.56 1779.79 o 7 21 0 6917.82 8744.84 1083.03 o 9 21 0 1568.57 9027.77 2296.10 o 11 21 0 7286.00 16281.23 5973.25 o 13 21 0 321.15 1688.62 408.03 o 15 21 0 12354.88 15433.26 1040.28 o 17 21 0 1348.61 1196.64 345.33 o 19 21 0 1097.87 1108.67 612.50 o 21 21 0 1650.48 1976.76 382.56 o 23 21 0 3018.71 3714.35 465.99 o 25 21 0 581.78 -577.19 926.19 o 29 21 0 1971.41 3342.33 912.77 o 31 21 0 1169.61 322.15 845.65 o 0 22 0 81132.67 80268.41 3350.26 o 2 22 0 8572.79 11689.58 1605.87 o 4 22 0 15635.87 20975.23 1277.65 o 6 22 0 7479.52 16721.15 2623.81 o 8 22 0 17531.64 22141.86 1892.89 o 10 22 0 4145.18 1747.86 1146.14 o 12 22 0 39841.79 35693.59 2907.15 o 14 22 0 9195.00 6677.64 507.72 o 16 22 0 178.87 187.92 389.27 o 18 22 0 12139.63 10818.65 1240.30 o 20 22 0 2780.56 1844.54 264.44 o 22 22 0 6250.79 4146.99 901.86 o 24 22 0 109.89 -657.73 899.34 o 26 22 0 3036.83 4617.52 1073.84 o 28 22 0 10632.80 13933.11 1047.00 o 30 22 0 1874.11 2375.88 979.88 o 1 23 0 8722.78 13347.40 1151.45 o 3 23 0 15246.76 24283.26 1442.41 o 5 23 0 4816.57 13074.60 2622.64 o 7 23 0 8028.69 11285.06 1490.76 o 9 23 0 7171.20 10330.53 5586.11 o 11 23 0 7548.05 5723.72 743.98 o 13 23 0 7713.40 8851.88 1073.98 o 15 23 0 10214.76 6805.87 2161.11 o 17 23 0 6788.77 3750.29 1161.09 o 19 23 0 2494.31 2188.96 433.21 o 21 23 0 4188.12 3384.62 724.84 o 23 23 0 585.58 617.46 979.88 o 27 23 0 1885.27 -550.34 1100.69 o 29 23 0 745.89 2375.88 1020.15 o 0 24 0 7858.86 12832.23 1046.17 o 2 24 0 12696.17 11281.89 621.07 o 4 24 0 3451.07 5722.06 1248.43 o 6 24 0 16190.48 20588.59 2113.08 o 8 24 0 25456.82 24145.73 361.22 o 10 24 0 447.35 529.44 290.40 o 12 24 0 17087.66 20833.36 3154.15 o 14 24 0 4581.70 2902.98 449.67 o 16 24 0 6682.01 6147.75 402.69 o 18 24 0 5324.79 4630.95 416.11 o 20 24 0 6228.82 5019.82 901.79 o 22 24 0 1032.66 2402.72 926.19 o 24 24 0 1564.77 563.77 993.30 o 26 24 0 905.60 4523.56 1114.11 o 28 24 0 1549.19 1879.22 979.88 o 1 25 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