#------------------------------------------------------------------------------ #$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $ #$Revision: 120071 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/87/1008748.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_1008748 loop_ _publ_author_name 'Peterson, S W' 'Levy, H A' _publ_section_title ; A Single-Crystal Neutron Diffraction Study of Heavy Ice ; _journal_coden_ASTM ACCRA9 _journal_name_full 'Acta Crystallographica (1,1948-23,1967)' _journal_page_first 70 _journal_page_last 76 _journal_volume 10 _journal_year 1957 _chemical_formula_structural 'D2 O' _chemical_formula_sum 'D2 O' _chemical_name_mineral 'Ice Ih deuterated' _chemical_name_systematic 'Dideuterium oxide' _symmetry_cell_setting hexagonal _symmetry_Int_Tables_number 194 _symmetry_space_group_name_H-M 'P 63/m m c' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 4 _cell_length_a 4.513 _cell_length_b 4.513 _cell_length_c 7.355 _cell_volume 129.7 _refine_ls_R_factor_all 0.063 _cod_database_code 1008748 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_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 2.39(22) 1.2 0. 2.39 0. 2.39(17) D1 3.23(22) 1.62 0. 3.23 0. 2.97(28) D2 3.30(27) 1.4 0.24(18) 2.80(26) 0.48 3.05(15) 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 0.0629(6) 1. 2 d D1 D1+ 4 f 0.3333 0.6667 0.1989(9) 0.5 0 d D2 D1+ 12 k 0.4551(13) 0.9102(13) 0.0182(6) 0.5 0 d loop_ _atom_type_symbol _atom_type_oxidation_number O2- -2.000 D1+ 1.000 _journal_paper_doi 10.1107/S0365110X5700016X