#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/06/2100667.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_2100667_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 115.242 _cell_angle_gamma 90.000 _cell_length_a 5.0784 _cell_length_b 7.2036 _cell_length_c 5.5278 _exptl_crystal_F_000 68.00 _reflns_d_resolution_high 0.7186 _[local]_cod_data_source_file av5066dae015gsup2.hkl _[local]_cod_data_source_block DAE015G #BEGIN Tags that were not found in dictionaries: _shelx_title ' 0_15 in P2(1)/c' _shelx_refln_list_code 3 _shelx_f_calc_maximum 26.66 #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 4.8589 0.0791 -5.2949 0.0000 2 0 0 8.4039 0.0735 8.5816 0.0000 3 0 0 11.9029 0.1523 -12.0306 0.0000 4 0 0 2.1231 0.1002 -2.2962 0.0000 6 0 0 1.0664 0.2610 0.7726 0.0000 1 1 0 15.1696 0.3765 15.9009 0.0000 2 1 0 10.0478 0.0573 9.6477 0.0000 3 1 0 3.4012 0.0500 3.2955 0.0000 4 1 0 2.9756 0.0609 -3.0329 0.0000 5 1 0 1.0397 0.1774 -1.0320 0.0000 6 1 0 1.1488 0.2073 -0.9876 0.0000 1 2 0 9.6939 0.0531 -9.6322 0.0000 2 2 0 7.3164 0.1186 7.3451 0.0000 3 2 0 1.4187 0.1237 -1.3900 0.0000 5 2 0 0.9990 0.2320 -0.2652 0.0000 6 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