#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:54:58 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180809 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/40/2014007.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_2014007_Fobs loop_ _publ_author_name 'Glidewell, Christopher' 'Low, John N.' 'Skakle, Janet M. S.' 'Wardell, James L.' _publ_section_title ; (Cyclohexylideneamino)oxyacetic acid and [chloro(phenyl)methyleneamino]oxyacetic acid: hydrogen-bonded R_2^2(8) dimers and aromatic \p--\p stacking interactions ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o270 _journal_page_last o272 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 111.261 _cell_angle_beta 102.437 _cell_angle_gamma 93.597 _cell_length_a 5.0776 _cell_length_b 8.6533 _cell_length_c 10.7804 _exptl_crystal_F_000 184.00 _reflns_d_resolution_high 0.7690 _cod_data_source_file gg1209Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s9221' _shelx_refln_list_code 4 _shelx_f_calc_maximum 60.11 _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_ 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365.96 4.99 o 4 -5 1 8.66 7.33 0.34 o 5 -5 1 15.58 20.52 2.04 o 6 -5 1 49.43 46.31 4.57 o -5 -4 1 23.69 22.11 1.84 o -4 -4 1 18.15 12.99 1.91 o -3 -4 1 8.06 8.92 0.47 o -2 -4 1 0.46 0.66 0.21 o -1 -4 1 24.10 19.81 0.42 o 0 -4 1 663.82 655.32 6.96 o 1 -4 1 121.00 123.22 1.54 o 2 -4 1 0.05 0.11 0.27 o 3 -4 1 71.23 78.30 1.23 o 4 -4 1 99.72 97.18 7.92 o 5 -4 1 0.25 0.13 0.44 o 6 -4 1 4.00 4.26 1.39 o -5 -3 1 48.27 51.67 1.91 o -4 -3 1 27.42 25.97 0.89 o -3 -3 1 2.83 2.27 0.25 o -2 -3 1 488.31 520.01 6.26 o -1 -3 1 281.83 278.44 3.08 o 0 -3 1 908.53 841.66 8.83 o 1 -3 1 291.95 275.35 3.07 o 2 -3 1 78.09 75.66 1.03 o 3 -3 1 19.69 19.86 0.52 o 4 -3 1 0.43 0.87 0.38 o 5 -3 1 0.15 0.00 0.46 o 6 -3 1 3.05 1.80 0.84 o -6 -2 1 0.21 0.79 0.77 o -5 -2 1 78.39 85.45 2.96 o -4 -2 1 13.10 14.33 0.74 o -3 -2 1 16.97 20.00 0.48 o -2 -2 1 52.98 48.91 0.68 o -1 -2 1 217.45 212.58 2.39 o 1 -2 1 3613.04 2672.42 164.57 o 2 -2 1 51.16 52.22 0.83 o 3 -2 1 245.17 264.09 5.52 o 4 -2 1 0.26 0.44 0.65 o 5 -2 1 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