#------------------------------------------------------------------------------ #$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $ #$Revision: 77586 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011014.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_1011014 loop_ _publ_author_name 'Harker, D' _publ_section_title ; The Crystal Structure of Cupric Chloride Dihydrate Cu Cl2 (H2 O)2 ; _journal_coden_ASTM ZEKGAX _journal_name_full ; Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) ; _journal_page_first 136 _journal_page_last 145 _journal_volume 93 _journal_year 1936 _chemical_compound_source synthetic _chemical_formula_structural 'Cu Cl2 (H2 O)2' _chemical_formula_sum 'Cl2 Cu H4 O2' _chemical_name_mineral Eriochalcite _chemical_name_systematic 'Copper chloride dihydrate' _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 53 _symmetry_space_group_name_H-M 'P b m n' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 7.38 _cell_length_b 8.04 _cell_length_c 3.72 _cell_volume 220.7 _exptl_crystal_density_meas 2.45 _[local]_cod_chemical_formula_sum_orig 'H4 Cl2 Cu O2' _cod_database_code 1011014 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,-z 1/2-x,1/2-y,z 1/2+x,1/2-y,-z -x,-y,-z x,-y,z 1/2+x,1/2+y,-z 1/2-x,1/2+y,z 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 Cu1 Cu2+ 2 a 0. 0. 0. 1. 0 d O1 O2- 4 e 0. 0.25(2) 0. 1. 2 d Cl1 Cl1- 4 h 0.250(5) 0. 0.37(1) 1. 0 d H1 H1+ 4 e -1. -1. -1. 2. 0 dum loop_ _atom_type_symbol _atom_type_oxidation_number Cu2+ 2.000 O2- -2.000 Cl1- -1.000 H1+ 1.000