#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/20/2102043.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_2102043_Fobs loop_ _publ_author_name 'Makedonopoulou, Stella' 'Mavridis, Irene M.' _publ_section_title ; Structure of the inclusion complex of \b-cyclodextrin with 1,12-dodecanedioic acid using synchrotron radiation data; a detailed dimeric \b-cyclodextrin structure ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 322 _journal_page_last 331 _journal_volume 56 _journal_year 2000 _space_group_IT_number 1 _symmetry_space_group_name_Hall 'P 1' _symmetry_space_group_name_H-M 'P 1' _cell_angle_alpha 102.903 _cell_angle_beta 113.122 _cell_angle_gamma 99.708 _cell_length_a 18.2196 _cell_length_b 15.4876 _cell_length_c 15.4093 _exptl_crystal_F_000 1565.14 _reflns_d_resolution_high 0.9409 _[local]_cod_data_source_file ns0001RTsup3.hkl _[local]_cod_data_source_block RT #BEGIN Tags that were not found in dictionaries: _shelx_title ' beta-cyclodextrin + 12-dicarboxylic acid RT data' _shelx_refln_list_code 4 _shelx_f_calc_maximum 144.36 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, 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 4 -16 0 10.87 17.38 11.26 o 5 -16 0 10.61 -3.29 7.89 o 6 -16 0 14.69 5.20 7.87 o -1 -15 0 6.76 -0.70 7.80 o 0 -15 0 46.82 40.54 5.65 o 1 -15 0 1.49 -8.26 8.46 o 2 -15 0 55.69 66.84 7.42 o 3 -15 0 24.39 16.42 8.65 o 4 -15 0 3.40 12.45 8.51 o 5 -15 0 4.61 10.45 8.56 o 6 -15 0 17.80 24.56 7.95 o 7 -15 0 22.61 25.49 7.64 o 8 -15 0 37.51 38.81 6.51 o 9 -15 0 18.64 21.95 6.48 o 10 -15 0 4.98 1.12 7.81 o -3 -14 0 1.67 -4.38 7.95 o -2 -14 0 5.74 8.19 7.81 o -1 -14 0 166.58 188.52 11.42 o 0 -14 0 146.17 142.64 10.13 o 1 -14 0 198.67 195.42 12.04 o 2 -14 0 2.12 14.34 9.32 o 3 -14 0 1.18 2.26 8.83 o 4 -14 0 291.33 280.16 15.25 o 5 -14 0 38.31 71.11 10.13 o 6 -14 0 39.40 33.28 7.85 o 7 -14 0 48.39 65.05 8.73 o 8 -14 0 326.39 359.39 19.29 o 9 -14 0 87.11 77.32 8.66 o 10 -14 0 97.73 103.46 8.71 o 11 -14 0 21.12 39.30 7.19 o 12 -14 0 5.08 5.01 7.91 o -5 -13 0 26.34 34.70 5.95 o -4 -13 0 70.05 71.30 7.77 o -3 -13 0 150.16 189.22 11.40 o -2 -13 0 47.13 35.82 5.88 o -1 -13 0 299.87 327.25 16.64 o 0 -13 0 106.82 130.40 9.70 o 1 -13 0 37.16 47.14 7.23 o 2 -13 0 72.90 119.37 11.23 o 3 -13 0 242.81 279.34 16.49 o 4 -13 0 265.69 250.58 16.12 o 5 -13 0 87.31 98.84 12.09 o 6 -13 0 38.53 33.19 8.81 o 7 -13 0 305.37 278.48 15.05 o 8 -13 0 235.62 256.18 14.29 o 9 -13 0 229.41 236.05 14.59 o 10 -13 0 214.46 229.71 13.56 o 11 -13 0 60.69 57.10 7.72 o 12 -13 0 28.82 29.81 7.50 o 13 -13 0 31.26 27.61 5.54 o 14 -13 0 12.41 11.96 8.01 o -7 -12 0 27.84 30.02 6.02 o -6 -12 0 65.06 75.47 7.23 o -5 -12 0 15.31 43.99 6.57 o -4 -12 0 43.78 52.94 8.37 o -3 -12 0 420.43 417.76 20.05 o -2 -12 0 11.84 8.21 11.57 o -1 -12 0 42.28 9.56 12.04 o 0 -12 0 47.91 58.96 9.15 o 1 -12 0 71.82 78.46 10.56 o 2 -12 0 5.92 -1.98 11.22 o 3 -12 0 25.64 33.77 8.08 o 4 -12 0 222.24 307.75 17.12 o 5 -12 0 78.69 125.04 10.59 o 6 -12 0 43.49 45.06 9.45 o 7 -12 0 5.54 -12.44 12.44 o 8 -12 0 992.46 1046.53 46.17 o 9 -12 0 166.44 178.59 14.07 o 10 -12 0 297.62 328.06 17.15 o 11 -12 0 146.86 163.57 11.06 o 12 -12 0 56.36 45.60 6.69 o 13 -12 0 233.04 208.16 14.00 o 14 -12 0 1.60 5.88 8.07 o 15 -12 0 62.61 66.68 6.63 o -8 -11 0 44.12 14.74 8.31 o -7 -11 0 123.30 133.69 9.61 o -6 -11 0 123.92 148.92 10.59 o -5 -11 0 333.97 388.87 18.99 o -4 -11 0 349.23 410.79 21.26 o -3 -11 0 72.33 141.11 11.63 o -2 -11 0 526.13 681.90 31.50 o -1 -11 0 344.59 390.90 20.10 o 0 -11 0 566.06 677.93 31.02 o 1 -11 0 30.94 33.70 6.34 o 2 -11 0 2143.88 2353.26 97.30 o 3 -11 0 233.70 293.15 16.42 o 4 -11 0 15.82 18.71 10.29 o 5 -11 0 51.56 53.32 9.39 o 6 -11 0 47.30 57.77 9.23 o 7 -11 0 53.10 42.49 8.36 o 8 -11 0 110.40 95.21 9.35 o 9 -11 0 396.33 322.56 18.32 o 10 -11 0 992.01 1061.46 46.71 o 11 -11 0 103.35 114.94 12.08 o 12 -11 0 95.33 112.09 9.89 o 13 -11 0 126.41 138.54 9.69 o 14 -11 0 3.43 11.34 8.60 o 15 -11 0 10.49 -4.73 8.38 o -10 -10 0 22.69 40.26 7.35 o -9 -10 0 112.11 95.23 8.73 o -8 -10 0 48.28 72.70 7.97 o -7 -10 0 307.38 364.49 18.04 o -6 -10 0 631.33 917.04 41.05 o -5 -10 0 957.23 830.82 37.74 o -4 -10 0 660.20 904.31 40.07 o -3 -10 0 16.91 -1.70 10.82 o -2 -10 0 326.83 284.87 16.09 o -1 -10 0 150.30 179.77 11.64 o 0 -10 0 124.40 159.62 11.04 o 1 -10 0 13.54 -2.73 9.62 o 2 -10 0 962.62 886.42 38.57 o 3 -10 0 435.43 439.18 21.32 o 4 -10 0 970.77 1145.26 48.76 o 5 -10 0 1.06 -9.89 9.89 o 6 -10 0 67.04 58.96 7.96 o 7 -10 0 3.38 13.55 10.28 o 8 -10 0 442.50 462.01 22.50 o 9 -10 0 429.91 546.62 26.28 o 10 -10 0 274.03 305.67 17.25 o 11 -10 0 583.18 634.18 30.36 o 12 -10 0 38.82 55.46 12.21 o 13 -10 0 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-8 0 105.58 115.50 9.32 o -8 -8 0 47.34 60.48 8.81 o -7 -8 0 45.99 80.67 9.65 o -6 -8 0 611.15 694.31 31.70 o -5 -8 0 44.43 42.21 6.31 o -4 -8 0 312.15 275.31 14.64 o -3 -8 0 315.06 316.38 15.87 o -2 -8 0 20.67 9.00 8.11 o -1 -8 0 293.26 306.12 14.88 o 0 -8 0 849.55 830.02 35.42 o 1 -8 0 1121.91 1423.37 58.85 o 2 -8 0 1442.83 1898.46 77.78 o 3 -8 0 2350.58 2514.49 102.36 o 4 -8 0 633.85 462.57 21.01 o 5 -8 0 240.46 294.64 14.56 o 6 -8 0 573.23 593.25 26.29 o 7 -8 0 831.57 914.57 39.21 o 8 -8 0 122.18 129.26 9.70 o 9 -8 0 93.63 99.43 8.85 o 10 -8 0 111.68 116.73 10.36 o 11 -8 0 28.07 27.85 8.35 o 12 -8 0 173.41 206.22 13.76 o 13 -8 0 90.30 110.60 10.18 o 14 -8 0 239.02 235.84 13.16 o 15 -8 0 27.39 14.09 9.29 o 16 -8 0 329.03 338.02 16.92 o 17 -8 0 2.04 -2.82 7.61 o -13 -7 0 30.46 35.05 5.80 o -12 -7 0 106.86 141.38 9.84 o -11 -7 0 198.19 243.75 13.44 o -10 -7 0 42.54 19.12 5.99 o -9 -7 0 104.60 122.31 11.00 o -8 -7 0 220.39 168.81 12.75 o -7 -7 0 1180.05 1319.60 56.25 o -6 -7 0 36.39 35.96 7.36 o -5 -7 0 401.97 416.71 20.34 o -4 -7 0 1116.59 1177.17 49.38 o -3 -7 0 65.46 96.56 7.41 o -2 -7 0 383.97 476.35 21.25 o -1 -7 0 486.13 563.70 24.51 o 0 -7 0 437.22 417.76 18.63 o 1 -7 0 4224.55 4372.60 176.31 o 2 -7 0 375.55 421.15 18.66 o 3 -7 0 386.65 392.95 17.63 o 4 -7 0 1441.58 1381.29 56.91 o 5 -7 0 251.18 279.27 13.70 o 6 -7 0 405.05 341.75 16.08 o 7 -7 0 2370.05 2513.75 102.54 o 8 -7 0 364.44 352.13 17.10 o 9 -7 0 714.50 750.59 33.03 o 10 -7 0 1054.25 1022.72 44.20 o 11 -7 0 761.19 753.41 33.83 o 12 -7 0 157.68 164.52 12.42 o 13 -7 0 59.62 34.63 7.09 o 14 -7 0 144.58 150.27 12.53 o 15 -7 0 32.51 27.87 7.93 o 16 -7 0 17.76 27.71 10.31 o 17 -7 0 19.94 25.38 6.29 o -13 -6 0 45.95 29.69 4.96 o -12 -6 0 268.03 267.84 14.63 o -11 -6 0 115.48 117.57 9.21 o -10 -6 0 5.94 16.98 12.66 o -9 -6 0 76.99 64.05 9.22 o -8 -6 0 34.99 17.77 10.77 o -7 -6 0 54.77 46.25 8.01 o -6 -6 0 213.97 266.28 14.21 o -5 -6 0 1017.81 1109.62 46.67 o -4 -6 0 967.84 944.00 39.78 o -3 -6 0 845.54 793.10 33.53 o -2 -6 0 1819.01 1827.30 74.60 o -1 -6 0 1382.66 1325.29 54.45 o 0 -6 0 3027.92 2527.13 102.33 o 1 -6 0 1291.86 1738.81 70.79 o 2 -6 0 4871.17 5118.29 205.84 o 3 -6 0 2075.45 2413.04 97.73 o 4 -6 0 1315.44 1423.74 58.31 o 5 -6 0 161.07 177.26 9.32 o 6 -6 0 564.35 378.93 17.42 o 7 -6 0 1538.55 1359.67 56.33 o 8 -6 0 2036.12 1657.37 68.42 o 9 -6 0 1037.75 956.81 40.86 o 10 -6 0 74.97 84.41 8.49 o 11 -6 0 60.47 77.55 9.59 o 12 -6 0 128.70 157.45 11.73 o 13 -6 0 466.39 489.02 24.45 o 14 -6 0 18.87 8.93 12.45 o 15 -6 0 338.95 369.98 18.39 o 16 -6 0 74.39 76.78 7.70 o 17 -6 0 30.71 32.51 5.71 o -14 -5 0 12.37 2.96 8.35 o -13 -5 0 46.71 36.73 6.47 o -12 -5 0 92.55 78.13 8.52 o -11 -5 0 228.43 226.26 14.81 o -10 -5 0 39.59 74.42 8.89 o -9 -5 0 346.80 345.53 18.47 o -8 -5 0 1092.61 1275.10 54.11 o -7 -5 0 1443.55 1407.39 59.03 o -6 -5 0 1345.76 1149.81 48.74 o -5 -5 0 2199.95 2390.86 97.60 o -4 -5 0 216.35 167.90 9.21 o -3 -5 0 1158.31 765.82 32.26 o -2 -5 0 1751.03 1232.61 50.81 o -1 -5 0 894.46 854.23 35.42 o 0 -5 0 1351.94 1104.02 45.27 o 1 -5 0 1559.77 1787.74 72.49 o 2 -5 0 678.96 738.69 30.67 o 3 -5 0 163.83 137.02 7.35 o 4 -5 0 254.36 218.07 10.39 o 5 -5 0 453.27 557.94 23.82 o 6 -5 0 3951.02 3637.04 146.83 o 7 -5 0 655.03 730.25 31.13 o 8 -5 0 1375.70 1525.99 63.02 o 9 -5 0 3994.04 3901.73 158.16 o 10 -5 0 84.95 73.28 7.61 o 11 -5 0 1.12 9.87 7.48 o 12 -5 0 167.24 145.02 11.72 o 13 -5 0 216.58 259.98 15.35 o 14 -5 0 188.28 263.16 16.27 o 15 -5 0 54.48 39.67 7.17 o 16 -5 0 40.98 44.78 7.56 o 17 -5 0 30.71 13.69 8.79 o -15 -4 0 2.25 -8.00 8.00 o -14 -4 0 333.13 397.94 19.58 o -13 -4 0 103.98 68.57 8.46 o -12 -4 0 56.24 72.49 9.85 o -11 -4 0 24.05 35.17 9.13 o -10 -4 0 184.61 216.56 13.31 o -9 -4 0 221.44 241.51 14.03 o -8 -4 0 139.05 106.42 8.85 o -7 -4 0 505.22 569.43 25.50 o -6 -4 0 1533.07 1427.07 59.00 o -5 -4 0 3209.65 2578.19 104.65 o -4 -4 0 2254.52 1959.75 79.69 o -3 -4 0 2432.24 2510.92 101.56 o -2 -4 0 576.11 535.57 22.62 o -1 -4 0 1867.96 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2309.88 3005.28 120.81 o 0 -3 0 13584.57 15593.30 624.22 o 2 -3 0 862.00 1621.52 65.42 o 3 -3 0 2299.52 1580.52 63.91 o 4 -3 0 422.37 862.40 35.44 o 5 -3 0 579.84 455.64 19.56 o 6 -3 0 3430.01 3191.63 128.85 o 7 -3 0 1219.70 1204.80 49.73 o 8 -3 0 1018.79 1161.10 48.31 o 9 -3 0 80.69 64.72 6.39 o 10 -3 0 669.65 629.82 28.16 o 11 -3 0 31.24 27.40 6.05 o 12 -3 0 1055.83 1151.25 49.47 o 13 -3 0 299.53 331.33 18.68 o 14 -3 0 2775.72 3321.05 136.80 o 15 -3 0 25.19 8.72 9.44 o 16 -3 0 134.98 143.44 10.23 o 17 -3 0 13.32 2.08 8.32 o -16 -2 0 26.03 36.03 11.77 o -15 -2 0 8.77 22.06 6.94 o -14 -2 0 5.34 -7.86 8.91 o -13 -2 0 298.20 276.94 16.69 o -12 -2 0 136.67 118.88 10.78 o -11 -2 0 881.90 878.00 38.78 o -10 -2 0 2.39 1.68 10.52 o -9 -2 0 331.26 316.45 15.97 o -8 -2 0 24.54 32.37 5.31 o -7 -2 0 3732.99 4122.20 166.58 o -6 -2 0 5441.36 5488.54 220.88 o -5 -2 0 8406.84 8244.90 330.89 o -4 -2 0 31.34 41.61 4.05 o -3 -2 0 1451.51 1723.37 69.71 o -2 -2 0 1184.63 1674.23 67.55 o -1 -2 0 946.35 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0 426.35 174.62 7.29 o 2 -1 0 8343.21 6858.20 274.65 o 3 -1 0 1316.50 2032.61 81.84 o 4 -1 0 161.61 89.91 4.98 o 5 -1 0 125.79 102.76 6.22 o 6 -1 0 3469.36 2829.29 114.40 o 7 -1 0 3402.83 2089.38 85.23 o 8 -1 0 613.82 479.27 21.53 o 9 -1 0 155.07 127.37 8.55 o 10 -1 0 86.54 93.81 8.19 o 11 -1 0 95.04 103.18 9.87 o 12 -1 0 11.53 -8.16 11.62 o 13 -1 0 2050.87 2317.58 96.62 o 14 -1 0 1207.97 1520.69 65.27 o 15 -1 0 289.40 324.36 16.97 o 16 -1 0 91.79 54.20 7.90 o 17 -1 0 12.18 12.59 8.08 o -17 0 0 0.35 -6.48 7.65 o -16 0 0 1.01 1.47 8.50 o -15 0 0 113.81 79.53 7.90 o -14 0 0 376.97 335.48 18.98 o -13 0 0 1128.66 1256.86 54.45 o -12 0 0 314.00 316.19 17.51 o -11 0 0 515.81 474.93 22.96 o -10 0 0 477.08 523.44 24.08 o -9 0 0 108.54 85.85 7.38 o -8 0 0 4.39 8.49 7.29 o -7 0 0 1058.94 904.96 37.89 o -6 0 0 31.93 23.44 4.56 o -5 0 0 63.38 37.29 4.60 o -4 0 0 1386.50 789.70 32.53 o -3 0 0 357.80 295.64 12.57 o -1 0 0 2293.03 5165.26 206.79 o 1 0 0 2296.00 5291.56 211.84 o 3 0 0 362.11 319.53 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