#------------------------------------------------------------------------------ #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176429 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/64/2106451.cif $ #------------------------------------------------------------------------------ # # 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_2106451 loop_ _publ_author_name 'Tellgren, R.' 'Thomas, J.O.' 'Olovsson, I.' _publ_section_title ; Hydrogen bond studies. CX. A neutron diffraction and deformation electron density study of sodium hydrogen oxalate monohydrate, Na H C2 O4 (H2 O) ; _journal_name_full 'Acta Crystallographica B (24,1968-38,1982)' _journal_page_first 3500 _journal_page_last 3504 _journal_volume 33 _journal_year 1977 _chemical_formula_sum 'C2 H3 Na O5' _chemical_name_systematic 'Na H C2 O4 (H2 O)' _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 85.036 _cell_angle_beta 109.997 _cell_angle_gamma 105.016 _cell_formula_units_Z 2 _cell_length_a 6.5032 _cell_length_b 6.6728 _cell_length_c 5.6982 _cell_volume 224.428 _citation_journal_id_ASTM ACBCAR _cod_data_source_file Tellgren_ACBCAR_1977_759.cif _cod_data_source_block C2H3Na1O5 _cod_original_cell_volume 224.4281 _cod_original_formula_sum 'C2 H3 Na1 O5' _cod_database_code 2106451 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv O1 O-2 0.24563 0.35541 0.34288 1 0.0 C2 C+3 0.27688 0.63948 0.59852 1 0.0 O5 O-2 0.14445 0.08147 0.81419 1 0.0 H2 H+1 0.2049 0.0057 0.7533 1 0.0 C1 C+3 0.25809 0.53874 0.35408 1 0.0 O3 O-2 0.33419 0.83252 0.61189 1 0.0 H3 H+1 0.2554 0.6125 0.022 1 0.0 Na1 Na+1 0.25168 0.02759 0.24043 1 0.0 H1 H+1 0.1877 0.1978 0.7675 1 0.0 O4 O-2 0.23481 0.51441 0.7627 1 0.0 O2 O-2 0.26326 0.67243 0.17255 1 0.0