#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1010527.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_1010527 _chemical_name_systematic 'Copper sulfate pentahydrate' _chemical_formula_structural 'Cu S O4 (H2 O)5' _chemical_formula_sum 'H10 Cu O9 S' _publ_section_title ; The Crystal Structure of Copper Sulfate Pentahydrate Cu S O~4~ (H~2~ O)~5~ ; loop_ _publ_author_name 'Beevers, C A' 'Lipson, H' _journal_name_full ; Proceedings of the Royal Society of London, Series A: Mathematical and Physical Sciences (76,1906-) ; _journal_coden_ASTM PRLAAZ _journal_volume 146 _journal_year 1934 _journal_page_first 570 _journal_page_last 582 _cell_length_a 6.12(6) _cell_length_b 10.7(1) _cell_length_c 5.97(6) _cell_angle_alpha 82.27 _cell_angle_beta 107.43 _cell_angle_gamma 102.67 _cell_volume 362.9 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' loop_ _atom_type_symbol _atom_type_oxidation_number Cu2+ 2.000 S6+ 6.000 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 Cu1 Cu2+ 1 a 0. 0. 0. 1. 0 d Cu2 Cu2+ 1 e 0.5 0.5 0. 1. 0 d S1 S6+ 2 i 0. 0.28 0.64 1. 0 d O1 O2- 2 i 0.89 0.15 0.69 1. 0 d O2 O2- 2 i 0.24 0.31 0.82 1. 0 d O3 O2- 2 i 0.86 0.38 0.64 1. 0 d O4 O2- 2 i 0.02 0.3 0.38 1. 0 d O5 O2- 2 i 0.83 0.08 0.16 1. 2 d O6 O2- 2 i 0.29 0.11 0.17 1. 2 d O7 O2- 2 i 0.48 0.41 0.32 1. 2 d O8 O2- 2 i 0.76 0.42 0.01 1. 2 d O9 O2- 2 i 0.43 0.12 0.65 1. 2 d H1 H1+ 2 i -1. -1. -1. 10. 0 dum