#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/54/2105445.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_2105445_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 95.400 _cell_angle_gamma 90.000 _cell_length_a 28.7120 _cell_length_b 27.2670 _cell_length_c 15.7900 _exptl_crystal_F_000 4660.00 _reflns_d_resolution_high 1.0161 _[local]_cod_data_source_file eb5023c10Xraysup4.hkl _[local]_cod_data_source_block c10Xray #BEGIN Tags that were not found in dictionaries: _shelx_title ' C10' _shelx_refln_list_code 4 _shelx_f_calc_maximum 290.54 _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 5 1 0 3283.71 1366.31 17.61 o 7 1 0 11794.96 11100.42 197.17 o 8 2 0 24788.79 15192.02 241.48 o 12 2 0 25904.57 30347.93 1081.94 o 3 3 0 13176.00 7672.66 97.52 o 7 3 0 8872.39 6035.38 82.16 o 9 3 0 12298.67 17151.49 230.51 o 11 3 0 9667.54 15589.77 249.47 o 13 3 0 17020.76 20799.54 330.86 o 15 3 0 3580.00 2694.95 56.31 o 2 4 0 44279.97 25621.77 322.12 o 8 4 0 23197.50 16392.09 206.65 o 12 4 0 20712.71 16154.76 203.88 o 14 4 0 5816.18 5245.35 97.15 o 16 4 0 3807.19 4063.45 86.28 o 1 5 0 10625.04 7468.75 95.07 o 3 5 0 35.38 37.28 2.26 o 7 5 0 18116.65 26761.45 336.82 o 9 5 0 6441.53 2521.99 33.03 o 11 5 0 12796.41 11467.38 146.04 o 13 5 0 1461.46 1746.04 20.74 o 15 5 0 26275.82 30945.41 559.56 o 17 5 0 101.85 126.80 3.98 o 19 5 0 904.64 624.11 19.41 o 6 6 0 34515.70 38860.93 487.98 o 8 6 0 43612.39 51037.54 683.98 o 10 6 0 18084.72 17753.55 240.21 o 12 6 0 15595.36 19126.40 242.34 o 14 6 0 10342.47 10912.08 140.82 o 16 6 0 3299.62 3526.61 47.23 o 18 6 0 1750.38 1932.37 43.05 o 20 6 0 1229.02 1292.39 41.88 o 1 7 0 63227.98 66845.15 1060.32 o 3 7 0 73140.05 69171.26 1225.11 o 5 7 0 7325.61 9108.00 116.19 o 7 7 0 3596.88 2436.32 32.34 o 9 7 0 3314.53 2166.06 29.12 o 11 7 0 17697.87 20091.38 270.99 o 13 7 0 494.48 451.29 7.62 o 15 7 0 5124.43 5818.32 75.98 o 17 7 0 5245.54 6646.37 98.39 o 19 7 0 1134.75 1326.98 33.71 o 21 7 0 600.68 826.81 28.44 o 0 8 0 489.71 216.48 7.72 o 2 8 0 24745.01 14426.34 183.32 o 4 8 0 76482.51 76214.80 1020.16 o 6 8 0 38265.86 46910.57 588.85 o 8 8 0 11331.09 11647.62 148.70 o 10 8 0 12575.90 8734.50 111.71 o 12 8 0 3591.69 4626.10 72.61 o 14 8 0 8159.51 10094.34 137.97 o 16 8 0 2251.00 3308.31 44.07 o 18 8 0 191.54 235.56 5.25 o 20 8 0 126.22 128.06 5.43 o 22 8 0 73.66 78.24 4.80 o 1 9 0 15773.82 14975.14 190.25 o 3 9 0 1998.13 3600.33 47.40 o 5 9 0 4909.09 3519.70 46.35 o 7 9 0 26300.04 26620.74 335.76 o 9 9 0 861.50 1253.60 17.78 o 11 9 0 4656.07 4698.66 69.04 o 13 9 0 13084.94 16179.69 233.60 o 15 9 0 8080.12 9824.15 134.72 o 17 9 0 2010.57 2369.98 36.01 o 19 9 0 1377.60 1147.51 22.83 o 21 9 0 1129.98 1145.99 33.81 o 23 9 0 1406.61 1237.65 49.19 o 0 10 0 1410.82 940.50 20.38 o 2 10 0 9362.40 12504.26 158.93 o 4 10 0 27579.71 41524.30 521.64 o 6 10 0 3181.37 2246.03 30.40 o 8 10 0 7401.39 7706.51 99.46 o 10 10 0 882.77 1395.86 21.88 o 12 10 0 11112.08 11900.93 172.14 o 14 10 0 3129.29 3378.53 50.90 o 16 10 0 970.42 1264.43 21.22 o 18 10 0 2358.47 3354.44 55.26 o 20 10 0 465.19 325.17 8.20 o 22 10 0 86.02 114.62 5.20 o 24 10 0 7.63 6.26 2.74 o 1 11 0 9165.67 8867.41 113.82 o 3 11 0 30682.36 33453.25 420.76 o 5 11 0 6306.21 6374.65 82.13 o 7 11 0 31095.31 36956.11 464.22 o 9 11 0 10435.83 11927.77 172.57 o 11 11 0 2776.10 1957.10 29.90 o 13 11 0 2099.52 2089.11 34.12 o 15 11 0 4880.48 6425.06 100.12 o 17 11 0 3423.71 4224.20 69.45 o 19 11 0 55.40 52.06 2.88 o 21 11 0 354.67 388.56 10.75 o 23 11 0 321.07 290.44 12.67 o 25 11 0 427.30 505.72 23.95 o 0 12 0 22094.96 21554.35 384.65 o 2 12 0 6563.72 11003.80 140.29 o 4 12 0 16039.73 15347.75 194.40 o 6 12 0 2754.53 731.28 12.02 o 8 12 0 4582.58 5128.47 75.95 o 10 12 0 28055.21 29962.00 429.39 o 12 12 0 593.39 678.49 12.04 o 14 12 0 3573.60 3805.03 68.34 o 16 12 0 3478.72 3862.45 67.32 o 18 12 0 286.58 220.95 6.24 o 20 12 0 71.75 46.94 3.17 o 22 12 0 767.03 827.59 24.57 o 24 12 0 329.33 354.04 18.07 o 1 13 0 2786.25 2190.80 30.33 o 3 13 0 5657.01 5380.16 69.94 o 5 13 0 16744.78 16183.52 233.50 o 7 13 0 5523.51 5756.11 84.94 o 9 13 0 3662.00 4414.64 65.67 o 11 13 0 2323.25 2533.74 39.00 o 13 13 0 719.10 615.45 13.20 o 15 13 0 800.98 968.58 19.45 o 17 13 0 949.46 730.13 15.92 o 19 13 0 1382.51 1468.07 30.65 o 21 13 0 285.55 309.68 9.02 o 23 13 0 26.33 23.78 4.42 o 0 14 0 61595.21 71782.74 1448.38 o 2 14 0 2838.35 1973.82 30.99 o 4 14 0 29835.55 31968.23 458.26 o 6 14 0 6556.35 7864.66 115.22 o 8 14 0 589.63 775.84 14.02 o 10 14 0 5980.93 6281.89 93.08 o 12 14 0 6690.65 6120.13 101.13 o 14 14 0 453.95 660.79 15.47 o 16 14 0 1162.07 1456.76 29.43 o 18 14 0 262.56 359.50 8.91 o 20 14 0 528.10 588.60 16.75 o 22 14 0 401.79 375.16 11.42 o 1 15 0 477.67 346.91 8.83 o 3 15 0 2557.43 1711.15 27.48 o 5 15 0 9353.25 10887.27 158.29 o 7 15 0 790.16 529.70 11.18 o 9 15 0 21708.82 22658.55 327.23 o 11 15 0 720.83 1008.38 18.95 o 13 15 0 5299.79 5257.99 96.71 o 15 15 0 878.10 811.24 18.31 o 17 15 0 421.28 499.85 13.09 o 19 15 0 197.30 240.74 7.67 o 21 15 0 403.55 632.91 18.10 o 23 15 0 81.29 99.19 4.70 o 0 16 0 5523.45 4514.35 95.66 o 2 16 0 1666.32 1797.64 29.00 o 4 16 0 3312.81 3223.19 49.18 o 6 16 0 3392.52 3439.43 52.43 o 8 16 0 2370.49 3941.24 66.61 o 10 16 0 1465.79 1368.83 25.18 o 12 16 0 5784.84 6003.31 110.46 o 14 16 0 528.89 391.16 11.24 o 16 16 0 409.41 520.03 12.83 o 18 16 0 1501.71 1628.58 36.09 o 20 16 0 993.99 874.45 24.27 o 22 16 0 842.81 726.12 22.00 o 1 17 0 1838.84 1987.42 32.25 o 3 17 0 10550.60 12895.20 188.44 o 5 17 0 4228.30 4758.25 79.94 o 7 17 0 490.74 380.37 9.87 o 9 17 0 1350.44 1063.59 21.82 o 11 17 0 755.73 725.15 17.62 o 13 17 0 385.48 441.31 12.46 o 15 17 0 225.14 200.81 7.65 o 17 17 0 1850.68 2186.44 50.29 o 19 17 0 522.83 610.57 17.76 o 21 17 0 1016.82 813.55 25.90 o 0 18 0 2675.29 2694.54 66.01 o 2 18 0 1791.41 3152.06 54.25 o 4 18 0 6340.59 5491.76 91.50 o 6 18 0 10547.04 10159.14 184.59 o 8 18 0 6514.43 5320.12 98.70 o 10 18 0 250.94 230.60 8.65 o 12 18 0 939.89 1266.52 29.74 o 14 18 0 1924.06 2598.57 62.82 o 16 18 0 674.18 616.23 16.90 o 18 18 0 996.97 1084.24 28.14 o 20 18 0 46.66 34.79 5.18 o 1 19 0 169.56 137.22 7.17 o 3 19 0 6916.44 7108.67 130.78 o 5 19 0 9920.64 11755.74 214.64 o 7 19 0 3061.44 3284.75 67.83 o 9 19 0 4052.94 4023.88 82.51 o 11 19 0 310.49 202.30 8.36 o 13 19 0 953.78 1198.48 31.10 o 15 19 0 505.07 416.69 13.82 o 17 19 0 142.03 138.03 7.62 o 19 19 0 32.68 20.75 4.78 o 0 20 0 555.99 898.81 29.91 o 2 20 0 3648.68 3607.76 74.41 o 4 20 0 1236.79 1304.06 29.27 o 6 20 0 274.61 217.36 8.92 o 8 20 0 1472.65 1749.48 40.99 o 10 20 0 383.59 596.36 16.86 o 12 20 0 186.37 232.01 9.70 o 14 20 0 1299.35 1015.27 30.33 o 16 20 0 1534.54 1934.68 54.55 o 18 20 0 888.62 706.87 21.65 o 1 21 0 329.30 264.51 10.61 o 3 21 0 314.24 440.93 13.74 o 5 21 0 233.42 300.79 11.53 o 7 21 0 568.90 548.03 15.89 o 9 21 0 527.54 617.17 17.13 o 11 21 0 831.57 856.29 23.67 o 13 21 0 72.59 80.46 7.56 o 15 21 0 1237.26 1234.14 35.92 o 17 21 0 433.08 469.06 15.51 o 0 22 0 4304.23 4326.91 136.64 o 2 22 0 38.61 55.14 7.05 o 4 22 0 592.82 990.10 25.20 o 6 22 0 404.06 326.22 11.78 o 8 22 0 1049.29 930.48 25.28 o 10 22 0 32.09 25.80 6.33 o 12 22 0 1126.14 1253.98 39.15 o 14 22 0 647.07 494.56 19.22 o 16 22 0 415.71 410.53 17.21 o 1 23 0 663.69 880.60 24.44 o 3 23 0 3501.58 4253.70 102.86 o 5 23 0 1831.41 1680.03 43.26 o 7 23 0 68.40 71.42 7.73 o 9 23 0 170.64 104.31 9.60 o 11 23 0 668.11 740.85 25.13 o 13 23 0 828.61 986.50 35.54 o 0 24 0 28.23 -3.81 14.63 o 2 24 0 197.45 229.86 11.21 o 4 24 0 716.15 777.20 23.58 o 6 24 0 1520.78 1738.82 71.60 o 8 24 0 1304.98 1394.44 43.36 o 10 24 0 95.43 160.33 10.38 o 12 24 0 2461.39 2432.93 82.65 o 1 25 0 638.21 717.69 27.77 o 3 25 0 1401.94 1414.19 44.38 o 5 25 0 361.29 611.61 21.90 o 7 25 0 135.25 176.89 10.99 o 9 25 0 1711.90 2016.82 65.20 o 0 26 0 1995.60 1667.62 77.30 o 2 26 0 1030.53 943.69 33.00 o 4 26 0 533.49 573.92 25.75 o 6 26 0 796.42 490.58 19.76 o 8 0 1 9184.93 3730.71 60.58 o 10 0 1 56.09 57.39 2.03 o -11 1 1 4279.59 2888.00 60.42 o -9 1 1 12728.74 8794.03 157.27 o -5 1 1 9618.86 5197.49 62.26 o 5 1 1 1002.37 389.44 5.22 o 9 1 1 4477.82 3141.06 38.17 o 11 1 1 10183.41 11306.32 134.86 o 13 1 1 5021.56 5543.56 99.63 o -12 2 1 7999.36 9549.55 153.53 o -10 2 1 15411.20 11729.53 209.32 o -6 2 1 31768.38 20276.94 360.79 o -4 2 1 19383.56 13514.09 160.42 o 4 2 1 1603.03 1005.80 12.64 o 8 2 1 26885.61 28295.58 580.97 o 10 2 1 1523.13 4920.20 59.38 o 12 2 1 11259.63 10633.41 126.84 o 14 2 1 2125.20 2703.71 49.99 o -15 3 1 2593.29 3385.95 64.96 o -13 3 1 5761.13 6405.96 103.02 o -11 3 1 2766.20 2422.45 34.07 o -9 3 1 1121.61 2958.05 36.03 o -7 3 1 1647.56 4285.76 55.12 o -5 3 1 27608.18 15745.83 187.16 o -3 3 1 11799.50 9135.59 115.60 o 3 3 1 2760.52 674.46 8.79 o 5 3 1 36824.04 29934.84 435.14 o 9 3 1 1523.83 705.26 9.35 o 13 3 1 447.47 466.10 6.01 o 15 3 1 9094.18 11455.67 232.96 o 17 3 1 4837.67 5749.04 136.61 o -16 4 1 649.76 1090.64 20.90 o -14 4 1 3807.97 3407.26 63.88 o -12 4 1 12102.19 14341.45 193.98 o -10 4 1 1517.99 1378.12 18.58 o -8 4 1 19280.55 20825.63 247.24 o -4 4 1 9584.27 6351.73 81.39 o -2 4 1 8422.14 4270.58 54.76 o 0 4 1 18284.23 11535.34 145.93 o 2 4 1 557.47 96.18 2.42 o 8 4 1 35343.97 40838.19 724.45 o 10 4 1 4269.52 14411.22 171.50 o 12 4 1 5186.36 5082.58 61.83 o 14 4 1 27502.13 35241.00 822.88 o 16 4 1 1010.48 738.81 16.50 o 18 4 1 5516.67 3975.64 110.05 o -19 5 1 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o 8 6 1 16605.42 28949.62 343.75 o 10 6 1 5862.72 3290.48 40.54 o 12 6 1 6670.13 3933.96 48.48 o 14 6 1 9637.92 10245.93 140.14 o 16 6 1 567.17 747.34 11.75 o 18 6 1 2436.49 2936.65 62.41 o 20 6 1 63.59 78.78 3.98 o -21 7 1 374.95 459.83 16.94 o -19 7 1 517.90 521.78 13.34 o -17 7 1 1270.55 1378.00 23.27 o -15 7 1 4094.78 3440.68 51.91 o -13 7 1 2348.17 2182.36 30.83 o -11 7 1 3076.99 7422.72 90.06 o -9 7 1 22009.89 28754.79 362.07 o -7 7 1 11016.54 7821.11 100.17 o -5 7 1 24242.53 23404.74 295.49 o -3 7 1 23848.79 30299.68 381.56 o -1 7 1 12706.33 14370.42 182.05 o 1 7 1 224.48 284.64 5.65 o 3 7 1 6997.23 6736.21 86.74 o 5 7 1 2915.09 6471.35 83.77 o 7 7 1 755.62 987.07 15.03 o 9 7 1 17298.61 15713.34 188.33 o 11 7 1 898.66 1460.48 18.97 o 13 7 1 2593.76 3212.59 44.78 o 15 7 1 3535.42 4221.24 59.18 o 17 7 1 775.98 584.55 10.18 o 19 7 1 1947.32 1807.18 43.28 o 21 7 1 402.48 454.30 16.92 o -22 8 1 2216.85 3137.90 98.79 o -20 8 1 1094.91 1100.83 29.73 o -18 8 1 2147.01 1884.36 34.30 o 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63744.88 76196.90 953.80 o 1 9 1 18629.05 18743.03 237.33 o 3 9 1 8225.41 11190.53 142.53 o 5 9 1 3184.88 2297.18 30.86 o 7 9 1 13995.79 14878.21 188.54 o 9 9 1 1927.01 1263.44 19.11 o 11 9 1 7558.00 7351.06 101.04 o 13 9 1 1947.92 2008.23 28.98 o 15 9 1 5758.43 8061.71 111.13 o 17 9 1 2048.64 1892.48 33.56 o 19 9 1 322.21 205.99 5.03 o 21 9 1 720.98 851.27 34.03 o 23 9 1 235.05 218.78 9.29 o -24 10 1 819.54 423.00 18.01 o -22 10 1 296.18 228.73 8.69 o -20 10 1 158.82 137.13 4.07 o -18 10 1 204.77 235.31 5.13 o -16 10 1 311.92 272.32 6.06 o -14 10 1 5108.61 5379.01 74.65 o -12 10 1 6346.56 7047.44 102.91 o -10 10 1 2730.32 3171.19 47.31 o -8 10 1 10128.62 11425.63 146.04 o -6 10 1 7285.76 7702.03 98.54 o -4 10 1 34934.98 38029.00 477.43 o -2 10 1 64446.11 61422.45 768.77 o 0 10 1 23500.23 17508.87 221.46 o 2 10 1 44148.26 46899.91 587.79 o 4 10 1 57193.61 63473.09 795.08 o 6 10 1 2104.86 2405.39 32.45 o 8 10 1 2219.71 2640.52 35.80 o 10 10 1 69201.83 85234.63 1297.75 o 12 10 1 10835.23 11804.31 161.27 o 14 10 1 220.71 464.71 8.13 o 16 10 1 1898.89 1428.65 23.56 o 18 10 1 218.47 81.01 3.25 o 20 10 1 540.99 562.13 12.75 o 22 10 1 137.66 111.95 6.30 o 24 10 1 254.98 209.22 10.96 o -25 11 1 475.88 314.94 16.28 o -23 11 1 100.88 140.50 7.86 o -21 11 1 0.99 0.68 1.33 o -19 11 1 1076.33 1418.84 28.82 o -17 11 1 1664.42 2844.80 57.12 o -15 11 1 4743.23 4298.26 67.45 o -13 11 1 1853.37 1393.33 22.09 o -11 11 1 7317.75 7383.15 107.67 o -9 11 1 720.75 588.92 10.67 o -7 11 1 3220.95 4349.70 57.06 o -5 11 1 16430.65 14914.42 189.40 o -3 11 1 1490.48 840.91 13.23 o -1 11 1 13719.79 23462.69 295.81 o 1 11 1 14421.25 12783.99 162.23 o 3 11 1 15248.19 15789.71 199.73 o 5 11 1 7682.09 8709.34 111.59 o 7 11 1 19093.37 22505.38 284.09 o 9 11 1 12560.01 12543.68 180.98 o 11 11 1 350.60 848.88 14.32 o 13 11 1 14425.46 13434.73 183.64 o 15 11 1 781.11 491.34 9.85 o 17 11 1 1454.52 1150.05 21.51 o 19 11 1 334.98 441.96 10.33 o 21 11 1 765.66 710.28 16.87 o 23 11 1 915.39 1308.35 46.38 o 25 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