#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/34/2103435.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_2103435_Fobs loop_ _publ_author_name 'Zakaria, Choudhury M.' 'Ferguson, George' 'Lough, Alan J.' 'Glidewell, Christopher' _publ_section_title ; Ferrocene-1,1'-dicarboxylic acid as a building block in supramolecular chemistry: supramolecular structures in one, two and three dimensions ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 786 _journal_page_last 802 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 104.897 _cell_angle_beta 99.153 _cell_angle_gamma 105.238 _cell_length_a 7.4666 _cell_length_b 10.7846 _cell_length_c 11.3184 _exptl_crystal_F_000 404.00 _reflns_d_resolution_high 0.8389 _[local]_cod_data_source_file na0136IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' Fc(COOH)~2~:(Dabco) 0004 k0117 (2-22266)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 163.27 _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 1 0 0 605.45 568.65 74.53 o 2 0 0 957.86 880.92 76.47 o 3 0 0 1018.20 998.76 64.14 o 4 0 0 39.43 39.57 10.15 o 5 0 0 291.58 303.51 19.29 o 6 0 0 4.49 -8.12 8.12 o 7 0 0 87.02 105.52 20.29 o 8 0 0 15.02 33.48 20.29 o -8 1 0 26.63 13.19 14.20 o -7 1 0 162.70 207.00 23.34 o -6 1 0 0.49 17.25 11.16 o -5 1 0 409.00 442.70 29.45 o -4 1 0 84.36 60.88 10.15 o -3 1 0 0.77 -5.07 8.12 o -2 1 0 621.78 658.62 45.81 o -1 1 0 4932.14 4748.30 373.77 o 1 1 0 3712.54 3755.54 262.74 o 2 1 0 290.89 262.07 22.35 o 3 1 0 191.05 182.71 12.18 o 4 1 0 2135.29 2111.20 128.51 o 5 1 0 888.65 848.62 54.88 o 6 1 0 34.89 19.28 14.20 o 7 1 0 1.50 1.01 8.12 o 8 1 0 11.09 0.00 16.23 o -8 2 0 100.43 89.28 20.29 o -7 2 0 56.04 41.60 9.13 o -6 2 0 54.82 63.92 11.16 o -5 2 0 43.24 42.61 7.10 o -4 2 0 27.43 28.41 5.07 o -3 2 0 92.68 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