#------------------------------------------------------------------------------ #$Date: 2008-01-26 19:25:03 +0200 (Sat, 26 Jan 2008) $ #$Revision: 20 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1000045.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_Calcium hydroxyde _chemical_name_systematic 'Calcium hydroxide' _chemical_formula_structural 'Ca (O H)2' _chemical_formula_sum 'H2 Ca O2' _publ_section_title ; Neutron diffraction study of calcium hydroxide ; loop_ _publ_author_name 'Busing, W R' 'Levy, H A' _journal_name_full 'Journal of Chemical Physics' _journal_coden_ASTM JCPSA6 _journal_volume 26 _journal_year 1957 _journal_page_first 563 _journal_page_last 568 _cell_length_a 3.5862(6) _cell_length_b 3.5862(6) _cell_length_c 4.8801(17) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 54.4 _cell_formula_units_Z 1 _symmetry_space_group_name_H-M 'P -3 m 1' _symmetry_Int_Tables_number 164 _symmetry_cell_setting trigonal loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-y,x-y,z' 'y-x,-x,z' '-y,-x,z' 'x,x-y,z' 'y-x,y,z' '-x,-y,-z' 'y,y-x,-z' 'x-y,x,-z' 'y,x,-z' '-x,y-x,-z' 'x-y,-y,-z' loop_ _atom_type_symbol _atom_type_oxidation_number Ca2+ 2.000 O2- -2.000 H1+ 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 Ca1 Ca2+ 1 a 0. 0. 0. 1. 0 d O1 O2- 2 d 0.3333 0.6667 0.2346(2) 1. 0 d H1 H1+ 2 d 0.3333 0.6667 0.4280(4) 1. 0 d _refine_ls_R_factor_all 0.033