#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/21/2012153.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_2012153_Fobs loop_ _publ_author_name 'Masci, Bernardo' 'Saccheo, Stefano' 'Fonsi, Massimiliano' 'Varrone, Maurizio' 'Finelli, Marco' 'Nierlich, Martine' 'Thu\'ery, Pierre' _publ_section_title ; Methoxy-ether and crown-ether derivatives of tetrahomodioxa- and octahomotetraoxacalix[4]arenes ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 978 _journal_page_last 981 _journal_volume 57 _journal_year 2001 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 113.671 _cell_angle_beta 94.723 _cell_angle_gamma 97.119 _cell_length_a 8.6669 _cell_length_b 13.7665 _cell_length_c 16.8072 _exptl_crystal_F_000 748.00 _reflns_d_resolution_high 0.8201 _[local]_cod_data_source_file na1520IVsup5.hkl _[local]_cod_data_source_block IV #BEGIN Tags that were not found in dictionaries: _shelx_title ' IV in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 114.98 _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' 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 2 0 0 4578.54 4365.31 157.49 o 3 0 0 565.57 546.77 21.41 o 4 0 0 241.15 235.31 13.76 o 5 0 0 231.63 261.77 13.76 o 6 0 0 68.90 87.46 10.70 o 7 0 0 258.65 277.36 16.82 o 8 0 0 0.67 1.83 9.17 o 9 0 0 236.55 235.47 24.46 o 10 0 0 1.66 -13.00 13.76 o -10 1 0 8.29 5.50 10.70 o -9 1 0 379.24 482.10 27.52 o -8 1 0 20.46 23.85 12.23 o -7 1 0 239.13 226.90 16.82 o -6 1 0 1.71 -10.70 10.70 o -5 1 0 166.40 144.34 13.76 o -4 1 0 458.40 433.93 16.82 o -3 1 0 510.18 515.73 18.35 o -2 1 0 13219.30 13178.66 736.98 o 1 1 0 1244.15 1158.38 44.34 o 2 1 0 0.72 -3.06 3.06 o 3 1 0 328.53 326.60 18.35 o 4 1 0 1062.24 1045.38 39.75 o 5 1 0 19.97 10.24 6.12 o 6 1 0 381.71 353.35 16.82 o 7 1 0 418.23 396.32 19.88 o 8 1 0 281.05 233.33 15.29 o 9 1 0 155.28 171.86 19.88 o 10 1 0 0.02 -1.99 12.23 o -10 2 0 1.08 -2.91 15.29 o -9 2 0 182.68 170.33 19.88 o -8 2 0 1385.41 1479.01 62.69 o -7 2 0 1589.32 1580.08 56.57 o -6 2 0 140.42 140.36 13.76 o -5 2 0 214.86 219.72 13.76 o -4 2 0 0.39 12.84 7.65 o -3 2 0 3884.71 3882.61 140.67 o -2 2 0 2176.01 2154.22 82.57 o -1 2 0 11.09 9.33 3.06 o 0 2 0 555.36 530.72 30.58 o 1 2 0 4660.86 4221.13 194.18 o 2 2 0 4.91 3.67 3.06 o 3 2 0 257.20 210.70 10.70 o 4 2 0 134.71 146.78 10.70 o 5 2 0 83.70 85.78 10.70 o 6 2 0 41.14 35.78 7.65 o 7 2 0 1273.49 1362.96 56.57 o 8 2 0 21.83 37.15 13.76 o 9 2 0 0.16 -4.13 9.17 o 10 2 0 94.12 147.55 19.88 o -10 3 0 29.03 36.85 16.82 o -9 3 0 0.01 3.21 9.17 o -8 3 0 1.88 -9.17 9.17 o -7 3 0 25.31 33.64 10.70 o -6 3 0 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159.34 180.73 18.35 o -3 11 0 2434.70 2595.34 91.74 o -2 11 0 23.50 8.26 12.23 o -1 11 0 594.30 519.71 35.17 o 0 11 0 51.83 37.92 15.29 o 1 11 0 156.11 143.88 18.35 o 2 11 0 0.02 -3.67 9.17 o 3 11 0 12.04 5.50 12.23 o 4 11 0 152.94 137.61 19.88 o 5 11 0 60.95 42.51 15.29 o -7 12 0 11.96 18.04 15.29 o -6 12 0 29.40 12.23 15.29 o -5 12 0 392.69 409.16 33.64 o -4 12 0 11.68 10.70 13.76 o -3 12 0 86.95 108.25 16.82 o -2 12 0 0.07 10.86 12.23 o -1 12 0 95.98 83.64 13.76 o 0 12 0 32.52 36.08 15.29 o 1 12 0 291.29 263.30 22.94 o 2 12 0 4.13 -7.80 12.23 o 3 12 0 110.58 108.10 25.99 o 4 12 0 37.18 63.00 18.35 o 5 12 0 2.30 -8.10 12.23 o -6 13 0 2.19 22.02 16.82 o -5 13 0 38.27 49.54 24.46 o -4 13 0 151.56 132.26 18.35 o -3 13 0 23.39 12.54 19.88 o -2 13 0 43.97 55.50 15.29 o -1 13 0 4.04 -7.65 10.70 o 0 13 0 261.60 308.40 27.52 o 1 13 0 24.00 6.57 10.70 o 2 13 0 2.22 1.38 12.23 o 3 13 0 170.23 162.84 19.88 o 4 13 0 2.05 29.05 18.35 o -5 14 0 8.52 16.67 18.35 o -4 14 0 0.63 -7.95 19.88 o -3 14 0 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