#------------------------------------------------------------------------------ #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176429 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/74/2107425.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_2107425 loop_ _publ_author_name 'Kjaellman, T.' 'Olovsson, I.' _publ_section_title ; Hydrogen-bond studies. LVIII. The crystal structure of normal and deuterated sulphuric acid tetrahydrate, ((H5 O2)(+))2 (S O4)(2-) and ((D5 O2)(+))2 (S O4)(2-) ; _journal_name_full 'Acta Crystallographica B (24,1968-38,1982)' _journal_page_first 1692 _journal_page_last 1697 _journal_volume 28 _journal_year 1972 _chemical_formula_sum 'H10 O8 S' _chemical_name_systematic 'H2 (S O4) (H2 O)4' _space_group_IT_number 114 _symmetry_space_group_name_Hall 'P -4 2n' _symmetry_space_group_name_H-M 'P -4 21 c' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 7.484 _cell_length_b 7.484 _cell_length_c 6.349 _cell_volume 355.609 _citation_journal_id_ASTM ACBCAR _cod_data_source_file Kjaellman_ACBCAR_1972_96.cif _cod_data_source_block H10O8S1 _cod_original_cell_volume 355.6091 _cod_original_formula_sum 'H10 O8 S1' _cod_database_code 2107425 loop_ _symmetry_equiv_pos_as_xyz x,y,z y,-x,-z -x,-y,z -y,x,-z x+1/2,-y+1/2,-z+1/2 -y+1/2,-x+1/2,z+1/2 -x+1/2,y+1/2,-z+1/2 y+1/2,x+1/2,z+1/2 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 0.13616 0.08858 0.13262 1 0.0 H1 H+1 0.003 0.2675 0.6902 1 0.0 O2 O-2 0.05982 0.34901 0.58014 1 0.0 H3 H+1 0 0.5 0.58 1 0.0 H2 H+1 0.1945 0.3547 0.6001 1 0.0 S1 S+6 0 0 0 1 0.0