#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/80/1008018.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_1008018 _chemical_name_systematic ; Potassium tetrakis(oxalato)hafnate pentahydrate ; _chemical_formula_structural 'K4 HF (C2 O4)4 (H2 O)5' _chemical_formula_sum 'H10 Hf K4 O21' _publ_section_title ; Structure cristalline du tetrakisoxalatohafniate de potassium pentahydrate K~4~ Hf (C~2~ O~4~)~4~ (H~2~ O)~5~ ; loop_ _publ_author_name 'Tranqui, D' 'Boyer, P' 'Laugier, J' 'Vulliet, P' _journal_name_full 'Acta Crystallographica B (24,1968-38,1982)' _journal_coden_ASTM ACBCAR _journal_volume 33 _journal_year 1977 _journal_page_first 3126 _journal_page_last 3133 _cell_length_a 10.640(5) _cell_length_b 12.350(6) _cell_length_c 15.940(6) _cell_angle_alpha 90 _cell_angle_beta 94.27(1) _cell_angle_gamma 90 _cell_volume 2088.8 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_Int_Tables_number 14 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,1/2+y,1/2-z' '-x,-y,-z' 'x,1/2-y,1/2+z' loop_ _atom_type_symbol _atom_type_oxidation_number Hf4+ 4.000 K1+ 1.000 O2- -2.000 C3+ 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 Hf1 Hf4+ 4 e 0.76273(2) 0.34876(2) 0.17271(2) 1. 0 d K1 K1+ 4 e 0.12726(14) 0.34486(20) 0.24721(10) 1. 0 d K2 K1+ 4 e 0.01702(17) 0.22821(16) 0.51150(11) 1. 0 d K3 K1+ 4 e 0.50892(16) 0.06103(16) 0.30899(11) 1. 0 d K4 K1+ 4 e 0.39160(17) 0.32650(19) 0.40996(12) 1. 0 d O1 O2- 4 e 0.63788(45) 0.38921(46) 0.27242(33) 1. 0 d O2 O2- 4 e 0.87488(38) 0.35036(56) 0.29234(26) 1. 0 d O3 O2- 4 e 0.88647(53) 0.39037(52) 0.42764(34) 1. 0 d O4 O2- 4 e 0.62873(60) 0.43314(59) 0.40704(35) 1. 0 d O5 O2- 4 e 0.56678(37) 0.36980(44) 0.11623(30) 1. 0 d O6 O2- 4 e 0.76234(42) 0.31897(45) 0.03836(30) 1. 0 d O7 O2- 4 e 0.65421(56) 0.31489(55) -0.08427(32) 1. 0 d O8 O2- 4 e 0.44291(46) 0.3774(5) -0.00339(35) 1. 0 d O9 O2- 4 e 0.93910(39) 0.42186(41) 0.13714(31) 1. 0 d O10 O2- 4 e 0.74013(41) 0.52285(40) 0.16299(35) 1. 0 d O11 O2- 4 e 0.82155(48) 0.68276(44) 0.13010(35) 1. 0 d O12 O2- 4 e 0.03915(41) 0.56884(49) 0.09761(35) 1. 0 d O13 O2- 4 e 0.90743(41) 0.22115(41) 0.16452(30) 1. 0 d O14 O2- 4 e 0.67786(39) 0.1920(4) 0.19308(31) 1. 0 d O15 O2- 4 e 0.70332(49) 0.01329(48) 0.20501(35) 1. 0 d O16 O2- 4 e 0.95776(47) 0.04939(45) 0.18800(35) 1. 0 d C1 C3+ 4 e 0.68637(74) 0.40347(64) 0.34949(52) 1. 0 d C2 C3+ 4 e 0.82980(73) 0.37886(64) 0.36056(49) 1. 0 d C3 C3+ 4 e 0.54439(64) 0.36146(73) 0.03653(47) 1. 0 d C4 C3+ 4 e 0.65975(66) 0.32883(78) -0.01118(46) 1. 0 d C5 C3+ 4 e 0.94762(62) 0.52157(62) 0.12290(47) 1. 0 d C6 C3+ 4 e 0.82844(71) 0.58467(62) 0.14013(49) 1. 0 d C7 C3+ 4 e 0.88430(55) 0.12425(55) 0.18171(41) 1. 0 d C8 C3+ 4 e 0.74065(68) 0.10400(62) 0.19579(44) 1. 0 d O17 O2- 4 e 0.17197(56) 0.42795(56) 0.46924(40) 1. 2 d O18 O2- 4 e 0.18617(42) 0.15217(69) 0.14905(32) 1. 2 d O19 O2- 4 e 0.22442(59) 0.40628(58) 0.08490(43) 1. 2 d O20 O2- 4 e 0.39409(53) 0.25709(57) 0.24569(35) 1. 2 d O21 O2- 4 e 0.45955(62) 0.13587(76) 0.07610(38) 1. 2 d H1 H1+ 4 e -1. -1. -1. 10. 0 dum _refine_ls_R_factor_all 0.024 _cod_database_code 1008018