#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/01/00/1010002.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_1010002 _chemical_name_systematic 'Ammonium cadmium chloride' _chemical_formula_structural 'N H4 Cd Cl3' _chemical_formula_sum 'Cd Cl3 H4 N' _[local]_cod_chemical_formula_sum_orig 'H4 Cd Cl3 N' _publ_section_title ; Die Krystallstruktur von N H~4~ Cd Cl~3~ und Rb Cd Cl~3~ ; loop_ _publ_author_name 'MacGillavry, C H' 'Nijveld, H' 'Dierdorp, S' 'Karsten, J' _journal_name_full ; Recueil des Travaux Chimiques des Pays-Bas et de la Belgique ; _journal_coden_ASTM RTCPA3 _journal_volume 58 _journal_year 1939 _journal_page_first 193 _journal_page_last 200 _cell_length_a 9. _cell_length_b 14.9 _cell_length_c 3.96 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 531.0 _cell_formula_units_Z 4 _exptl_crystal_density_meas 2.8 _symmetry_space_group_name_H-M 'P n a m' _symmetry_Int_Tables_number 62 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2+x,1/2-y,1/2-z' '-x,-y,1/2+z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2+y,1/2+z' 'x,y,1/2-z' '1/2+x,1/2-y,z' loop_ _atom_type_symbol _atom_type_oxidation_number Cd2+ 2.000 Cl1- -1.000 N3- -3.000 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 Cd1 Cd2+ 4 c 0.1639 0.0569 0.75 1. 0 d Cl1 Cl1- 4 c 0.2861 0.2153 0.75 1. 0 d Cl2 Cl1- 4 c -0.0208 0.1014 0.25 1. 0 d Cl3 Cl1- 4 c 0.3278 -0.0056 0.25 1. 0 d N1 N3- 4 c 0.075 0.3278 0.25 1. 0 d H1 H1+ 8 d -1. -1. -1. 2. 0 dum _cod_database_code 1010002