#------------------------------------------------------------------------------ #$Date: 2013-11-26 15:37:51 +0200 (Tue, 26 Nov 2013) $ #$Revision: 91022 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010005.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_1010005 _chemical_name_systematic 'Diammonium copper tetrachloride dihydrate' _chemical_formula_structural '(N H4)2 Cu Cl4 (H2 O)2' _chemical_formula_sum 'Cl4 Cu H12 N2 O2' _[local]_cod_chemical_formula_sum_orig 'H12 Cl4 Cu N2 O2' _publ_section_title ; Quantitative Spectrometric studies of ammonium and of potassium cupric chloride dihydrate (N H~4~)~2~ Cu Cl~4~ (H~2~ O)~2~ and K~2~ Cu Cl~4~ (H~2~ O)~2~ ; loop_ _publ_author_name 'Chrobak, L' _journal_name_full ; Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) ; _journal_coden_ASTM ZEKGAX _journal_volume 88 _journal_year 1934 _journal_page_first 35 _journal_page_last 47 _cell_length_a 7.58 _cell_length_b 7.58 _cell_length_c 7.95 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 456.8 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P 42/m n m' _symmetry_Int_Tables_number 136 _symmetry_cell_setting tetragonal loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2+z' '-x,-y,-z' 'x,y,-z' '1/2-x,1/2+y,1/2-z' '1/2+x,1/2-y,1/2-z' 'y,x,z' '-y,-x,z' '1/2-y,1/2+x,1/2+z' '1/2+y,1/2-x,1/2+z' '-y,-x,-z' 'y,x,-z' '1/2+y,1/2-x,1/2-z' '1/2-y,1/2+x,1/2-z' loop_ _atom_type_symbol _atom_type_oxidation_number Cu2+ 2.000 N3- -3.000 O2- -2.000 Cl1- -1.000 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+ 2 a 0. 0. 0. 1. 0 d N1 N3- 4 d 0. 0.5 0.25 1. 4 d O1 O2- 4 e 0. 0. 0.26 1. 2 d Cl1 Cl1- 4 f 0.217 0.217 0. 1. 0 d Cl2 Cl1- 4 g 0.221 0.221 0.5 1. 0 d _cod_database_code 1010005