#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1008749.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1008749 _chemical_name_systematic 'Dideuterium oxide' _chemical_name_mineral 'Ice Ih deuterated' _chemical_formula_structural 'D2 O' _chemical_formula_sum 'D2 O' _publ_section_title ; A Single-Crystal Neutron Diffraction Study of Heavy Ice ; loop_ _publ_author_name 'Peterson, S W' 'Levy, H A' _journal_name_full 'Acta Crystallographica (1,1948-23,1967)' _journal_coden_ASTM ACCRA9 _journal_volume 10 _journal_year 1957 _journal_page_first 70 _journal_page_last 76 _cell_length_a 4.489 _cell_length_b 4.489 _cell_length_c 7.327 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 127.9 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P 63/m m c' _symmetry_Int_Tables_number 194 _symmetry_cell_setting hexagonal loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-y,x-y,z' 'y-x,-x,z' '-y,-x,z' 'y-x,y,z' 'x,x-y,z' '-x,-y,-z' 'y,y-x,-z' 'x-y,x,-z' 'y,x,-z' 'x-y,-y,-z' '-x,y-x,-z' '-x,-y,1/2+z' 'y,y-x,1/2+z' 'x-y,x,1/2+z' 'y,x,1/2+z' 'x-y,-y,1/2+z' '-x,y-x,1/2+z' 'x,y,1/2-z' '-y,x-y,1/2-z' 'y-x,-x,1/2-z' '-y,-x,1/2-z' 'y-x,y,1/2-z' 'x,x-y,1/2-z' loop_ _atom_type_symbol _atom_type_oxidation_number O2- -2.000 D1+ 1.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag O1 O2- 4 f 0.3333 0.6667 0.0620(4) 1. 0 d D1 D1+ 4 f 0.3333 0.6667 0.1980(7) 0.5 0 d D2 D1+ 12 k 0.4545(9) 0.9090(9) 0.0172(4) 0.5 0 d loop_ _atom_site_aniso_label _atom_site_aniso_B_11 _atom_site_aniso_B_12 _atom_site_aniso_B_13 _atom_site_aniso_B_22 _atom_site_aniso_B_23 _atom_site_aniso_B_33 O1 1.53(11) 0.76 0. 1.53 0. 1.48(10) D1 2.41(13) 1.2 0. 2.41 0. 1.81(12) D2 2.29(21) 0.92 0.24(9) 1.85(12) 0.48 2.43(10) _refine_ls_R_factor_all 0.069 _cod_database_code 1008749