#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2103881.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_2103881_Fobs loop_ _publ_author_name 'Giastas, Petros' 'Yannakopoulou, Konstantina' 'Mavridis, Irene M.' _publ_section_title ; Molecular structures of the inclusion complexes \b-cyclodextrin--1,2-bis(4-aminophenyl)ethane and \b-cyclodextrin--4,4'-diaminobiphenyl; packing of dimeric \b-cyclodextrin inclusion complexes ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 287 _journal_page_last 299 _journal_volume 59 _journal_year 2003 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.738 _cell_angle_gamma 90.000 _cell_length_a 15.3937 _cell_length_b 31.9950 _cell_length_c 15.6205 _exptl_crystal_F_000 3091.60 _reflns_d_resolution_high 0.9413 _[local]_cod_data_source_file ns0010BNZsup3.hkl _[local]_cod_data_source_block BNZ #BEGIN Tags that were not found in dictionaries: _shelx_title ' XYZN file =3D SHELXL INS file, from DIRDIF output for BENZ' _shelx_refln_list_code 4 _shelx_F_calc_maximum 356.07 _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+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 -31 0 85.45 72.32 54.24 o 5 -30 0 32.96 -26.11 56.25 o 6 -30 0 40.21 50.22 50.22 o 4 -29 0 693.85 773.39 62.27 o 5 -29 0 44.65 82.36 56.25 o 6 -29 0 65.66 130.57 36.16 o 7 -29 0 47.40 112.49 32.14 o 4 -28 0 0.89 188.83 56.25 o 5 -28 0 119.00 156.69 44.19 o 6 -28 0 379.64 464.04 52.23 o 7 -28 0 5.21 -8.04 22.10 o 8 -28 0 19.97 92.41 50.22 o 4 -27 0 139.47 255.12 42.19 o 5 -27 0 447.04 592.60 54.24 o 6 -27 0 229.51 257.13 40.18 o 7 -27 0 346.18 403.77 48.21 o 8 -27 0 238.29 245.07 40.18 o 4 -26 0 416.67 644.83 56.25 o 5 -26 0 210.27 337.48 44.19 o 6 -26 0 450.06 548.41 52.23 o 7 -26 0 268.78 401.76 46.20 o 8 -26 0 380.60 437.92 48.21 o 9 -26 0 20.05 98.43 50.22 o 4 -25 0 972.41 1311.75 84.37 o 5 -25 0 258.35 317.39 48.21 o 6 -25 0 36.82 -40.18 56.25 o 7 -25 0 38.81 66.29 56.25 o 8 -25 0 112.56 188.83 42.19 o 9 -25 0 47.63 6.03 54.24 o 10 -25 0 96.53 64.28 54.24 o 4 -24 0 248.60 371.63 44.19 o 5 -24 0 105.46 90.40 62.27 o 6 -24 0 5.26 66.29 54.24 o 7 -24 0 135.11 -8.04 60.26 o 8 -24 0 40.08 158.70 46.20 o 9 -24 0 355.45 534.34 50.22 o 10 -24 0 131.47 241.06 58.26 o 4 -23 0 240.95 214.94 36.16 o 5 -23 0 226.89 194.85 36.16 o 6 -23 0 99.92 92.41 66.29 o 7 -23 0 91.63 124.55 32.14 o 8 -23 0 345.21 600.63 56.25 o 9 -23 0 79.59 74.33 32.14 o 10 -23 0 7.38 62.27 52.23 o 11 -23 0 2.20 -44.19 46.20 o 4 -22 0 687.13 952.18 68.30 o 5 -22 0 752.06 805.53 64.28 o 6 -22 0 395.18 441.94 48.21 o 7 -22 0 0.47 233.02 64.28 o 8 -22 0 251.65 413.82 50.22 o 9 -22 0 319.85 357.57 46.20 o 10 -22 0 374.06 570.50 56.25 o 11 -22 0 70.15 36.16 52.23 o 3 -21 0 380.21 291.28 40.18 o 4 -21 0 786.92 829.64 62.27 o 5 -21 0 91.34 100.44 66.29 o 6 -21 0 409.90 628.76 54.24 o 7 -21 0 573.84 554.43 58.26 o 8 -21 0 53.16 166.73 34.15 o 9 -21 0 144.27 182.80 38.17 o 10 -21 0 211.74 273.20 42.19 o 11 -21 0 243.71 279.22 38.17 o 3 -20 0 221.87 142.63 34.15 o 4 -20 0 37.22 114.50 50.22 o 5 -20 0 134.61 257.13 40.18 o 6 -20 0 1.20 -50.22 66.29 o 7 -20 0 200.11 220.97 38.17 o 8 -20 0 349.79 512.25 52.23 o 9 -20 0 95.16 178.78 34.15 o 10 -20 0 148.94 227.00 36.16 o 11 -20 0 31.27 66.29 52.23 o 12 -20 0 46.72 74.33 50.22 o 3 -19 0 112.19 144.63 38.17 o 4 -19 0 260.23 371.63 42.19 o 5 -19 0 962.90 1114.89 74.33 o 6 -19 0 145.20 124.55 34.15 o 7 -19 0 1053.45 1418.22 86.38 o 8 -19 0 47.09 30.13 62.27 o 9 -19 0 91.82 86.38 58.26 o 10 -19 0 160.60 46.20 58.26 o 11 -19 0 243.45 309.36 48.21 o 12 -19 0 253.92 417.83 46.20 o 3 -18 0 952.72 956.19 62.27 o 4 -18 0 160.22 130.57 28.12 o 5 -18 0 1645.38 1741.64 96.42 o 6 -18 0 192.56 22.10 64.28 o 7 -18 0 163.57 399.75 44.19 o 8 -18 0 600.06 879.86 66.29 o 9 -18 0 799.13 733.22 62.27 o 10 -18 0 464.67 618.71 60.26 o 11 -18 0 396.74 526.31 50.22 o 12 -18 0 289.45 333.46 42.19 o 3 -17 0 908.19 801.52 58.26 o 4 -17 0 267.06 321.41 38.17 o 5 -17 0 339.85 478.10 46.20 o 6 -17 0 636.94 1050.61 70.31 o 7 -17 0 1494.40 1872.21 104.46 o 8 -17 0 749.21 737.23 58.26 o 9 -17 0 64.15 4.02 60.26 o 10 -17 0 1016.72 1307.74 84.37 o 11 -17 0 55.11 50.22 52.23 o 12 -17 0 164.93 88.39 56.25 o 13 -17 0 159.57 208.92 38.17 o 3 -16 0 2443.63 3324.58 154.68 o 4 -16 0 224.29 347.52 36.16 o 5 -16 0 910.57 1365.99 78.34 o 6 -16 0 478.24 608.67 50.22 o 7 -16 0 1306.19 1456.39 86.38 o 8 -16 0 5.71 12.05 32.14 o 9 -16 0 266.61 158.70 38.17 o 10 -16 0 2651.43 2963.00 150.66 o 11 -16 0 96.13 208.92 54.24 o 12 -16 0 43.32 82.36 56.25 o 13 -16 0 18.57 -16.07 50.22 o 3 -15 0 4104.74 5807.47 251.10 o 4 -15 0 937.67 1359.97 76.33 o 5 -15 0 7032.87 7026.82 303.33 o 6 -15 0 555.82 662.91 52.23 o 7 -15 0 294.82 309.36 40.18 o 8 -15 0 431.32 464.04 48.21 o 9 -15 0 1183.21 1597.01 94.41 o 10 -15 0 46.07 86.38 62.27 o 11 -15 0 108.94 126.56 32.14 o 12 -15 0 103.90 64.28 60.26 o 13 -15 0 68.17 2.01 54.24 o 2 -14 0 2349.02 3304.50 150.66 o 3 -14 0 601.27 715.14 50.22 o 4 -14 0 1774.84 1948.55 98.43 o 5 -14 0 4399.97 5417.77 237.04 o 6 -14 0 952.58 924.05 62.27 o 7 -14 0 1313.95 1510.63 86.38 o 8 -14 0 815.89 903.97 64.28 o 9 -14 0 121.21 128.56 66.29 o 10 -14 0 68.26 140.62 40.18 o 11 -14 0 1455.61 1617.09 96.42 o 12 -14 0 460.00 484.12 52.23 o 13 -14 0 120.04 124.55 36.16 o 2 -13 0 691.61 909.99 54.24 o 3 -13 0 4569.67 5164.65 222.98 o 4 -13 0 4237.32 5658.82 245.07 o 5 -13 0 242.26 32.14 52.23 o 6 -13 0 5711.42 6333.78 275.21 o 7 -13 0 1627.93 1817.97 98.43 o 8 -13 0 283.73 271.19 50.22 o 9 -13 0 970.43 889.90 66.29 o 10 -13 0 710.27 632.78 56.25 o 11 -13 0 349.02 309.36 46.20 o 12 -13 0 284.74 259.14 42.19 o 13 -13 0 192.45 206.91 38.17 o 14 -13 0 43.04 98.43 52.23 o 2 -12 0 35814.64 41658.73 1679.37 o 3 -12 0 6060.63 6962.54 293.29 o 4 -12 0 4372.85 4310.91 188.83 o 5 -12 0 1948.72 2484.90 118.52 o 6 -12 0 226.13 349.53 38.17 o 7 -12 0 865.73 887.89 62.27 o 8 -12 0 283.58 373.64 46.20 o 9 -12 0 420.48 363.59 44.19 o 10 -12 0 653.73 546.40 52.23 o 11 -12 0 137.81 64.28 60.26 o 12 -12 0 97.48 134.59 36.16 o 13 -12 0 251.51 297.30 54.24 o 14 -12 0 44.63 58.26 54.24 o 2 -11 0 1528.92 1233.41 64.28 o 3 -11 0 4158.97 5596.55 239.05 o 4 -11 0 2800.92 3272.35 146.64 o 5 -11 0 229.50 227.00 30.13 o 6 -11 0 9.95 12.05 48.21 o 7 -11 0 262.76 281.23 34.15 o 8 -11 0 467.14 530.33 48.21 o 9 -11 0 292.18 478.10 48.21 o 10 -11 0 785.34 851.74 66.29 o 11 -11 0 605.02 598.63 58.26 o 12 -11 0 175.42 194.85 36.16 o 13 -11 0 52.51 66.29 56.25 o 14 -11 0 185.17 265.16 40.18 o 2 -10 0 604.13 586.57 40.18 o 3 -10 0 13796.06 12587.21 516.26 o 4 -10 0 18363.75 23239.94 944.14 o 5 -10 0 1426.80 1761.73 88.39 o 6 -10 0 3354.54 3292.44 150.66 o 7 -10 0 404.02 552.42 44.19 o 8 -10 0 455.25 514.26 48.21 o 9 -10 0 282.71 188.83 36.16 o 10 -10 0 867.70 883.88 66.29 o 11 -10 0 2381.32 2334.24 124.55 o 12 -10 0 153.93 168.74 52.23 o 13 -10 0 1900.43 1980.69 112.49 o 14 -10 0 254.64 295.30 42.19 o 2 -9 0 635.19 974.27 52.23 o 3 -9 0 4121.98 4007.58 172.76 o 4 -9 0 6575.63 6918.35 291.28 o 5 -9 0 4651.77 5062.21 218.96 o 6 -9 0 232.65 78.34 48.21 o 7 -9 0 4824.41 5548.34 243.07 o 8 -9 0 606.20 883.88 60.26 o 9 -9 0 476.42 524.30 50.22 o 10 -9 0 557.79 468.05 54.24 o 11 -9 0 234.71 343.51 48.21 o 12 -9 0 1001.67 1239.44 82.36 o 13 -9 0 53.66 78.34 58.26 o 14 -9 0 244.24 265.16 42.19 o 2 -8 0 10681.66 12032.78 492.16 o 3 -8 0 1183.26 1763.74 84.37 o 4 -8 0 3558.97 4019.63 174.77 o 5 -8 0 3977.44 3629.92 160.70 o 6 -8 0 1132.68 1167.12 66.29 o 7 -8 0 290.41 148.65 28.12 o 8 -8 0 412.83 504.21 44.19 o 9 -8 0 815.35 946.15 64.28 o 10 -8 0 49.64 70.31 64.28 o 11 -8 0 234.37 140.62 70.31 o 12 -8 0 539.98 554.43 54.24 o 13 -8 0 236.66 146.64 42.19 o 14 -8 0 236.46 206.91 38.17 o 1 -7 0 1013.88 1225.38 58.26 o 2 -7 0 477.53 451.98 30.13 o 3 -7 0 3326.98 4465.59 188.83 o 4 -7 0 7978.51 9063.76 375.65 o 5 -7 0 6521.08 5594.54 239.05 o 6 -7 0 6098.67 5480.04 235.03 o 7 -7 0 1500.75 1484.51 80.35 o 8 -7 0 2370.58 2324.20 116.51 o 9 -7 0 373.97 355.56 40.18 o 10 -7 0 467.15 293.29 42.19 o 11 -7 0 261.19 132.58 70.31 o 12 -7 0 426.11 381.67 48.21 o 13 -7 0 136.96 200.88 42.19 o 14 -7 0 393.23 393.73 48.21 o 15 -7 0 34.96 28.12 52.23 o 1 -6 0 397.86 536.35 30.13 o 2 -6 0 692.20 693.04 38.17 o 3 -6 0 4729.74 3778.57 160.70 o 4 -6 0 5668.14 7914.72 327.44 o 5 -6 0 1659.20 1374.03 70.31 o 6 -6 0 851.00 1205.29 66.29 o 7 -6 0 857.19 1132.97 66.29 o 8 -6 0 654.72 813.57 54.24 o 9 -6 0 1067.88 1000.39 66.29 o 10 -6 0 441.97 548.41 54.24 o 11 -6 0 415.52 335.47 42.19 o 12 -6 0 11.53 -8.04 60.26 o 13 -6 0 326.76 417.83 52.23 o 14 -6 0 99.29 6.03 56.25 o 15 -6 0 65.11 112.49 30.13 o 1 -5 0 3268.24 4192.39 172.76 o 2 -5 0 2001.71 3093.57 130.57 o 3 -5 0 27688.50 29754.52 1199.26 o 4 -5 0 970.42 1026.50 56.25 o 5 -5 0 4669.76 3850.89 168.74 o 6 -5 0 6252.71 5656.81 241.06 o 7 -5 0 3160.17 3226.15 148.65 o 8 -5 0 2721.82 2699.84 128.56 o 9 -5 0 332.15 379.67 40.18 o 10 -5 0 163.12 82.36 66.29 o 11 -5 0 25.14 -62.27 62.27 o 12 -5 0 290.71 269.18 40.18 o 13 -5 0 527.29 564.48 66.29 o 14 -5 0 81.72 122.54 34.15 o 15 -5 0 120.22 162.71 34.15 o 1 -4 0 5932.54 7533.04 305.34 o 2 -4 0 18798.78 16283.43 656.88 o 3 -4 0 9064.03 9292.76 379.67 o 4 -4 0 10304.81 11066.54 451.98 o 5 -4 0 3572.66 3081.52 136.60 o 6 -4 0 3206.61 3354.72 150.66 o 7 -4 0 1370.87 1235.42 68.30 o 8 -4 0 142.88 80.35 52.23 o 9 -4 0 408.27 556.44 46.20 o 10 -4 0 189.91 405.78 44.19 o 11 -4 0 812.88 606.66 54.24 o 12 -4 0 386.42 341.50 44.19 o 13 -4 0 357.88 299.31 44.19 o 14 -4 0 71.32 24.11 56.25 o 15 -4 0 15.86 -12.05 54.24 o 1 -3 0 1501.30 1651.24 70.31 o 2 -3 0 9613.26 9411.28 381.67 o 3 -3 0 257.15 261.15 22.10 o 4 -3 0 2201.96 2504.99 110.48 o 5 -3 0 1608.90 1365.99 70.31 o 6 -3 0 4435.12 4063.83 176.78 o 7 -3 0 2571.06 2653.64 124.55 o 8 -3 0 5805.16 6275.53 271.19 o 9 -3 0 460.97 592.60 50.22 o 10 -3 0 225.94 156.69 32.14 o 11 -3 0 812.96 674.96 58.26 o 12 -3 0 24.06 -58.26 60.26 o 13 -3 0 120.42 86.38 56.25 o 14 -3 0 69.13 -48.21 56.25 o 15 -3 0 6.34 98.43 50.22 o 2 -2 0 2023.64 2101.22 88.39 o 3 -2 0 13644.15 15941.93 644.83 o 4 -2 0 18574.28 16391.90 664.92 o 5 -2 0 1363.90 1086.77 58.26 o 6 -2 0 3996.48 4393.27 190.84 o 7 -2 0 4793.51 4226.54 186.82 o 8 -2 0 2599.36 2595.38 124.55 o 9 -2 0 402.40 349.53 38.17 o 10 -2 0 4053.02 3790.63 178.78 o 11 -2 0 1030.08 988.34 70.31 o 12 -2 0 35.96 22.10 58.26 o 13 -2 0 355.98 393.73 48.21 o 14 -2 0 0.73 -54.24 54.24 o 15 -2 0 3.59 78.34 50.22 o 2 -1 0 9620.25 7392.43 299.31 o 3 -1 0 48181.50 48735.78 1956.58 o 4 -1 0 17746.08 15644.62 634.78 o 5 -1 0 558.02 566.48 38.17 o 6 -1 0 6742.29 7725.89 323.42 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8159.09 9686.49 401.76 o 1 13 0 7853.00 8493.26 355.56 o 0 14 0 2092.45 2719.93 126.56 o 1 14 0 1104.99 859.77 52.23 o 1 15 0 1614.10 1546.78 80.35 o 2 15 0 1545.66 1882.26 94.41 o 0 16 0 8.99 -28.12 50.22 o 1 16 0 897.56 713.13 52.23 o 2 16 0 1954.44 1595.00 84.37 o 1 17 0 120.87 46.20 50.22 o 2 17 0 691.33 590.59 48.21 o 0 18 0 640.62 779.42 56.25 o 1 18 0 217.96 140.62 28.12 o 2 18 0 1103.53 1271.58 74.33 o 1 19 0 347.89 367.61 42.19 o 2 19 0 757.51 966.24 64.28 o 0 20 0 2149.48 2414.59 122.54 o 1 20 0 855.88 799.51 60.26 o 2 20 0 1169.50 1440.32 84.37 o 1 21 0 53.43 -10.04 62.27 o 2 21 0 151.86 130.57 50.22 o 0 22 0 2009.02 1675.35 96.42 o 1 22 0 155.07 8.04 60.26 o 2 22 0 683.95 600.63 56.25 o 3 22 0 806.87 914.01 66.29 o 1 23 0 49.92 100.44 58.26 o 2 23 0 171.66 174.77 40.18 o 3 23 0 637.62 674.96 56.25 o 0 24 0 2080.74 2083.14 112.49 o 1 24 0 1423.25 1048.60 72.32 o 2 24 0 244.73 241.06 38.17 o 3 24 0 265.91 441.94 48.21 o 1 25 0 770.10 743.26 60.26 o 2 25 0 2134.40 2171.53 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54.24 o 6 -30 1 14.08 -50.22 50.22 o -7 -29 1 138.80 218.96 46.20 o -6 -29 1 102.11 58.26 58.26 o -5 -29 1 75.56 138.61 34.15 o -4 -29 1 172.71 249.09 40.18 o 5 -29 1 143.28 152.67 32.14 o 6 -29 1 153.37 257.13 40.18 o -8 -28 1 7.66 84.37 48.21 o -7 -28 1 13.95 8.04 52.23 o -6 -28 1 163.61 222.98 42.19 o -5 -28 1 193.07 253.11 54.24 o -4 -28 1 281.48 401.76 46.20 o 5 -28 1 175.31 229.00 42.19 o 6 -28 1 82.70 128.56 40.18 o 7 -28 1 172.44 218.96 44.19 o -8 -27 1 10.55 22.10 52.23 o -7 -27 1 287.91 431.89 50.22 o -6 -27 1 56.78 182.80 54.24 o -5 -27 1 196.95 216.95 38.17 o -4 -27 1 799.51 1094.80 80.35 o 5 -27 1 90.02 98.43 36.16 o 6 -27 1 298.01 429.89 48.21 o 7 -27 1 26.03 -12.05 56.25 o 8 -27 1 94.26 26.11 58.26 o -9 -26 1 322.43 399.75 46.20 o -8 -26 1 148.47 154.68 40.18 o -7 -26 1 421.71 618.71 58.26 o -6 -26 1 234.87 327.44 44.19 o -5 -26 1 900.57 1044.58 74.33 o -4 -26 1 1244.69 1639.19 98.43 o 5 -26 1 122.34 78.34 30.13 o 6 -26 1 130.43 136.60 34.15 o 7 -26 1 908.10 1173.15 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