#------------------------------------------------------------------------------ #$Date: 2016-04-03 03:55:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181122 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/01/2220126.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_2220126_Fobs loop_ _publ_author_name 'Selmeczi, Katalin' 'Henry, Bernard' 'Wenger, Emmanuel' 'Dahaoui, Slimane' _publ_section_title ; 4-{2-[3-(2-Ammonioacetamido)propanamido]ethyl}-1H-imidazol-3-ium dichloride ; _journal_coeditor_code CS2096 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2476 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 81.702 _cell_angle_beta 77.863 _cell_angle_gamma 69.543 _cell_length_a 7.2923 _cell_length_b 8.2215 _cell_length_c 13.0767 _exptl_crystal_F_000 328.00 _reflns_d_resolution_high 0.7286 _cod_data_source_file cs2096Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 110K in P-1' _shelx_refln_list_code 3 _shelx_f_calc_maximum 194.45 #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_meas _refln_F_sigma _refln_A_calc _refln_B_calc 1 0 0 5.4551 1.0506 0.3476 0.0000 2 0 0 214.2993 0.2429 -194.4540 0.0000 3 0 0 7.4832 1.0514 7.5278 0.0000 4 0 0 64.8524 0.7785 63.5182 0.0000 5 0 0 20.4910 0.6899 -20.4888 0.0000 6 0 0 21.7507 0.7092 -22.8410 0.0000 7 0 0 20.7194 0.8144 19.7576 0.0000 8 0 0 9.8569 3.0152 11.8250 0.0000 -8 1 0 3.0128 4.2674 -2.8772 0.0000 -7 1 0 17.0040 1.0871 -16.8561 0.0000 -6 1 0 0.0000 6.2671 -3.4060 0.0000 -5 1 0 0.0000 1.8382 0.8147 0.0000 -4 1 0 4.2685 2.5409 5.5658 0.0000 -3 1 0 22.2940 0.4401 22.9970 0.0000 -2 1 0 4.5250 0.8704 5.3616 0.0000 -1 1 0 22.1664 0.2512 -21.0824 0.0000 0 1 0 7.2762 1.7690 10.3865 0.0000 1 1 0 1.7799 1.1677 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