#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/20/2202043.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_2202043_Fobs loop_ _publ_author_name 'Jin, Zhi Min' 'Hu, Mao Lin' 'Wang, Kui Wu' 'Shen, Liang' 'Li, Mei Chao' _publ_section_title ; Strong symmetrical intramolecular hydrogen bonds in diprotonated piperazinium bis(hydrogenmaleate) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1 _journal_page_last o3 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.870 _cell_angle_gamma 90.000 _cell_length_a 10.7350 _cell_length_b 11.6030 _cell_length_c 11.8430 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file na6173Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C:\XSCANS\Y1045 in P2(1)/n' _shelx_refln_list_code 3 _shelx_f_calc_maximum 157.11 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 23.9099 0.2795 24.9019 0.0000 4 0 0 23.9369 0.3915 -23.4300 0.0000 6 0 0 8.4425 0.7155 -7.8924 0.0000 8 0 0 29.5446 0.5806 -27.6822 0.0000 10 0 0 4.4818 1.4881 -1.9896 0.0000 12 0 0 11.6344 1.0964 11.6705 0.0000 1 1 0 17.1989 0.2408 -17.4673 0.0000 2 1 0 84.3251 0.2844 -87.8609 0.0000 3 1 0 64.4709 0.3311 65.5081 0.0000 4 1 0 2.4647 1.3586 2.1468 0.0000 5 1 0 5.6752 0.7934 -6.3257 0.0000 6 1 0 12.4563 0.5912 12.6504 0.0000 7 1 0 12.1593 0.7129 13.3328 0.0000 8 1 0 16.2889 0.6571 -15.5601 0.0000 9 1 0 2.1582 2.2721 -0.5790 0.0000 10 1 0 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