#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/01/01/1010139.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_1010139 loop_ _publ_author_name 'Pirani, R' _publ_section_title ; Sali complessi contenenti atomi o gruppi coordinati di specie diversa. Complessi a numero di coordinazione 6.-I. I sali (N H~4~)~2~ (V F~5~ (H~2~ O)), (Rb~2~ (V F~5~ (H~2~ O)), Tl~2~ (Cr F~5~ (H~2~ O)) ; _journal_coden_ASTM GCITA9 _journal_name_full 'Gazzetta Chimica Italiana' _journal_page_first 380 _journal_page_last 387 _journal_volume 62 _journal_year 1932 _chemical_formula_structural '(N H4)2 V F5 H2 O' _chemical_formula_sum 'F5 H10 N2 O V' _chemical_name_systematic 'Ammonium pentafluorovanadate(III) hydrate' _space_group_IT_number 202 _symmetry_cell_setting cubic _symmetry_Int_Tables_number 202 _symmetry_space_group_name_Hall '-F 2 2 3' _symmetry_space_group_name_H-M 'F m -3' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.42(1) _cell_length_b 8.42(1) _cell_length_c 8.42(1) _cell_volume 596.9 _[local]_cod_chemical_formula_sum_orig 'H10 F5 N2 O V' _cod_database_code 1010139 loop_ _symmetry_equiv_pos_as_xyz x,y,z y,z,x z,x,y -x,-y,-z -y,-z,-x -z,-x,-y x,-y,-z y,-z,-x z,-x,-y -x,y,z -y,z,x -z,x,y -x,y,-z -y,z,-x -z,x,-y x,-y,z y,-z,x z,-x,y -x,-y,z -y,-z,x -z,-x,y x,y,-z y,z,-x z,x,-y x,1/2+y,1/2+z 1/2+x,y,1/2+z 1/2+x,1/2+y,z y,1/2+z,1/2+x 1/2+y,z,1/2+x 1/2+y,1/2+z,x z,1/2+x,1/2+y 1/2+z,x,1/2+y 1/2+z,1/2+x,y -x,1/2-y,1/2-z 1/2-x,-y,1/2-z 1/2-x,1/2-y,-z -y,1/2-z,1/2-x 1/2-y,-z,1/2-x 1/2-y,1/2-z,-x -z,1/2-x,1/2-y 1/2-z,-x,1/2-y 1/2-z,1/2-x,-y x,1/2-y,1/2-z 1/2+x,-y,1/2-z 1/2+x,1/2-y,-z y,1/2-z,1/2-x 1/2+y,-z,1/2-x 1/2+y,1/2-z,-x z,1/2-x,1/2-y 1/2+z,-x,1/2-y 1/2+z,1/2-x,-y -x,1/2+y,1/2+z 1/2-x,y,1/2+z 1/2-x,1/2+y,z -y,1/2+z,1/2+x 1/2-y,z,1/2+x 1/2-y,1/2+z,x -z,1/2+x,1/2+y 1/2-z,x,1/2+y 1/2-z,1/2+x,y -x,1/2+y,1/2-z 1/2-x,y,1/2-z 1/2-x,1/2+y,-z -y,1/2+z,1/2-x 1/2-y,z,1/2-x 1/2-y,1/2+z,-x -z,1/2+x,1/2-y 1/2-z,x,1/2-y 1/2-z,1/2+x,-y x,1/2-y,1/2+z 1/2+x,-y,1/2+z 1/2+x,1/2-y,z y,1/2-z,1/2+x 1/2+y,-z,1/2+x 1/2+y,1/2-z,x z,1/2-x,1/2+y 1/2+z,-x,1/2+y 1/2+z,1/2-x,y -x,1/2-y,1/2+z 1/2-x,-y,1/2+z 1/2-x,1/2-y,z -y,1/2-z,1/2+x 1/2-y,-z,1/2+x 1/2-y,1/2-z,x -z,1/2-x,1/2+y 1/2-z,-x,1/2+y 1/2-z,1/2-x,y x,1/2+y,1/2-z 1/2+x,y,1/2-z 1/2+x,1/2+y,-z y,1/2+z,1/2-x 1/2+y,z,1/2-x 1/2+y,1/2+z,-x z,1/2+x,1/2-y 1/2+z,x,1/2-y 1/2+z,1/2+x,-y 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 N1 N3- 8 c 0.25 0.25 0.25 1. 4 d V1 V3+ 4 a 0. 0. 0. 1. 0 d F1 F1- 24 e 0.24 0. 0. 0.83 0 d O1 O2- 24 e 0.24 0. 0. 0.17 0 d H1 H1+ 32 f -1. -1. -1. 1.25 0 dum loop_ _atom_type_symbol _atom_type_oxidation_number N3- -3.000 V3+ 3.000 F1- -1.000 O2- -2.000 H1+ 1.000