#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2103880.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_2103880_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 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 103.924 _cell_angle_gamma 90.000 _cell_length_a 19.3187 _cell_length_b 24.1901 _cell_length_c 33.3152 _exptl_crystal_F_000 6127.41 _reflns_d_resolution_high 0.9404 _[local]_cod_data_source_file ns0010DBAsup2.hkl _[local]_cod_data_source_block DBA #BEGIN Tags that were not found in dictionaries: _shelx_title ' XYZN file =3D SHELXL INS file, from DIRDIF output for DBA' _shelx_refln_list_code 4 _shelx_F_calc_maximum 620.95 _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 1 -25 0 436.49 322.22 179.63 o 3 -25 0 305.72 329.91 88.77 o 0 -24 0 104.72 636.06 139.79 o 2 -24 0 77.19 51.02 174.04 o 1 -23 0 174.14 45.43 170.55 o 3 -23 0 640.15 774.46 118.82 o 0 -22 0 3374.08 3666.09 237.65 o 2 -22 0 1137.66 1316.86 140.49 o 1 -21 0 1648.78 1972.49 171.95 o 3 -21 0 218.16 453.63 92.26 o 0 -20 0 582.85 657.73 116.73 o 2 -20 0 337.94 229.96 195.71 o 1 -19 0 1758.38 1810.33 158.67 o 0 -18 0 2263.12 1518.86 143.99 o 2 -18 0 1402.52 1564.99 146.78 o 1 -17 0 177.57 81.08 181.03 o 0 -16 0 191.61 -107.64 186.62 o 2 -16 0 2586.27 2111.58 164.96 o 1 -15 0 3799.62 3911.42 228.56 o 0 -14 0 6377.94 7133.66 348.78 o 2 -14 0 4635.76 3940.08 222.27 o 1 -13 0 383.82 442.45 92.96 o 0 -12 0 79832.66 79283.90 3221.54 o 1 -11 0 5295.46 7975.22 368.36 o 0 -10 0 420.34 229.26 60.81 o 1 -9 0 34390.73 27682.61 1144.91 o 0 -8 0 19470.41 21361.15 887.69 o 1 -7 0 152504.67 146724.48 5896.49 o 0 -6 0 13207.14 17757.27 734.61 o 0 -4 0 288713.37 264102.09 10578.87 o 0 -2 0 101337.13 143444.92 5744.81 o 2 0 0 258147.09 194070.45 7771.82 o 4 0 0 203822.02 198227.91 7948.66 o 6 0 0 16616.50 16427.14 689.88 o 8 0 0 31128.63 30034.64 1244.16 o 10 0 0 13804.16 13206.99 585.73 o 12 0 0 10.45 256.52 176.14 o 14 0 0 18.82 -55.92 196.41 o 16 0 0 20.24 -84.58 182.43 o 18 0 0 255.44 49.63 174.74 o 3 1 0 106257.92 66738.13 2684.73 o 5 1 0 50711.29 61527.32 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245.50 179.63 159.36 o 4 16 0 3549.21 4692.87 273.30 o 6 16 0 3665.08 4100.84 249.53 o 8 16 0 1766.31 1692.90 151.68 o 10 16 0 874.92 1114.15 138.40 o 12 16 0 115.69 -21.67 171.95 o 14 16 0 232.88 72.69 158.67 o 3 17 0 1106.52 1401.43 143.29 o 5 17 0 344.50 -148.18 194.31 o 7 17 0 1091.48 739.51 116.73 o 9 17 0 697.50 402.61 118.82 o 11 17 0 698.62 910.75 124.42 o 13 17 0 1768.97 1262.34 143.99 o 4 18 0 444.30 586.43 107.64 o 6 18 0 152.54 165.66 185.23 o 8 18 0 444.15 440.35 104.85 o 10 18 0 356.57 126.51 183.13 o 12 18 0 174.01 71.99 161.46 o 14 18 0 232.62 -47.53 160.76 o 3 19 0 2504.47 2037.49 167.05 o 5 19 0 1587.08 1536.33 157.97 o 7 19 0 544.53 773.06 134.20 o 9 19 0 547.32 701.76 113.93 o 11 19 0 881.89 533.31 117.43 o 13 19 0 309.20 289.37 163.56 o 4 20 0 1167.08 1012.80 139.79 o 6 20 0 1819.47 1762.80 163.56 o 8 20 0 973.33 991.14 139.79 o 10 20 0 491.61 47.53 168.45 o 12 20 0 248.51 300.56 160.76 o 5 21 0 982.47 1206.42 139.09 o 7 21 0 493.83 496.97 115.33 o 9 21 0 173.35 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