#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2100673.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_2100673_Fobs loop_ _publ_author_name 'Budzianowski, Armand' 'Olejniczak, Anna' 'Katrusiak, Andrzej' _publ_section_title ; Competing hydrogen-bonding patterns and phase transitions of 1,2-diaminoethane at varied temperature and pressure ; _journal_coeditor_code AV5066 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 1078 _journal_page_last 1089 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.867 _cell_angle_gamma 90.000 _cell_length_a 4.9921 _cell_length_b 5.1371 _cell_length_c 7.2000 _exptl_crystal_F_000 68.00 _reflns_d_resolution_high 0.7135 _[local]_cod_data_source_file av5066dae05gsup6.hkl _[local]_cod_data_source_block DAE05G #BEGIN Tags that were not found in dictionaries: _shelx_title ' 0.5 in P2(1)/c' _shelx_refln_list_code 3 _shelx_f_calc_maximum 21.09 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc 1 0 0 7.8377 0.0229 -8.2377 0.0000 2 0 0 6.3795 0.0783 6.4737 0.0000 3 0 0 15.3483 0.1259 -15.2034 0.0000 4 0 0 0.4903 0.1328 0.6628 0.0000 5 0 0 0.7636 0.2073 0.5424 0.0000 1 1 0 21.9471 0.7206 -21.0923 0.0000 2 1 0 11.3981 0.5166 -11.4019 0.0000 3 1 0 1.9021 0.0406 -2.2090 0.0000 4 1 0 6.5100 0.0831 6.5002 0.0000 5 1 0 0.7849 0.1636 0.6912 0.0000 6 1 0 1.1289 0.1819 0.9748 0.0000 2 2 0 6.9028 0.1041 6.6545 0.0000 3 2 0 6.0594 0.1037 5.9678 0.0000 4 2 0 2.7019 0.1382 2.3852 0.0000 5 2 0 1.6847 0.1423 -1.8227 0.0000 6 2 0 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