#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/1/1007187.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_1007187 _chemical_name_systematic ; Ammonium cyclo-hexaphosphate telluric acid dihydrate ; _chemical_formula_structural '(N H4)6 (P6 O18) (Te (O H)6) (H2 O)2' _chemical_formula_sum 'H34 N6 O26 P6 Te' _publ_section_title ; Crystal chemistry of cyclo-hexaphosphates. VI. Structure of ammonium cyclo-hexaphosphate tellurate dihydrate ; loop_ _publ_author_name 'Averbuch-Pouchot, M T' 'Durif, A' _journal_name_full 'Acta Crystallographica C (39,1983-)' _journal_coden_ASTM ACSCEE _journal_volume 46 _journal_year 1990 _journal_page_first 179 _journal_page_last 181 _cell_length_a 9.899(4) _cell_length_b 11.042(7) _cell_length_c 7.632(9) _cell_angle_alpha 109.53(6) _cell_angle_beta 106.74(6) _cell_angle_gamma 100.91(4) _cell_volume 714.2 _cell_formula_units_Z 1 _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 Te6+ 6.000 P5+ 5.000 O2- -2.000 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 Te1 Te6+ 1 a 0. 0. 0. 1. 0 d P1 P5+ 2 i 0.75105(4) 0.52787(3) 0.27314(5) 1. 0 d P2 P5+ 2 i 0.66720(4) 0.75207(3) 0.21783(4) 1. 0 d P3 P5+ 2 i 0.65136(3) 0.28090(3) 0.89719(5) 1. 0 d O1 O2- 2 i 0.3009(1) 0.4534(1) 0.5580(2) 1. 0 d O2 O2- 2 i 0.0876(1) 0.4360(1) 0.6841(2) 1. 0 d O3 O2- 2 i 0.6783(1) 0.6015(1) 0.1395(2) 1. 0 d O4 O2- 2 i 0.3319(1) 0.6274(1) 0.8800(2) 1. 0 d O5 O2- 2 i 0.6601(1) 0.7958(1) 0.0524(1) 1. 0 d O6 O2- 2 i 0.2173(1) 0.1628(1) 0.5797(2) 1. 0 d O7 O2- 2 i 0.6443(1) 0.1437(1) 0.8916(2) 1. 0 d O8 O2- 2 i 0.7623(1) 0.3484(1) 0.8370(2) 1. 0 d O9 O2- 2 i 0.4913(1) 0.2767(1) 0.7623(1) 1. 0 d O10 O2- 2 i 0.8447(1) 0.8448(1) 0.7888(1) 1. 1 d O11 O2- 2 i 0.0828(1) 0.8785(1) 0.0957(2) 1. 1 d O12 O2- 2 i 0.1113(1) -0.0082(1) 0.8338(1) 1. 1 d N1 N3- 2 i 0.4756(2) 0.3085(2) 0.3657(2) 1. 4 d N2 N3- 2 i 0.0884(2) 0.4149(1) 0.1799(2) 1. 4 d N3 N3- 2 i 0.8944(2) 0.1655(1) 0.5479(2) 1. 4 d O13 O2- 2 i 0.4013(2) 0.9033(2) 0.7466(3) 0.783(4) 2 d O14 O2- 2 i 0.4324(7) 0.9216(6) 0.578(3) 0.236(4) 2 d H1 H1+ 2 i 0.171(2) 0.152(2) 0.322(3) 1. 0 d H2 H1+ 2 i 0.161(2) 0.883(2) 0.065(3) 1. 0 d H3 H1+ 2 i 0.818(2) 0.941(2) 0.120(3) 1. 0 d H4 H1+ 2 i 0.425(3) 0.279(3) 0.225(4) 1. 0 d H5 H1+ 2 i 0.510(3) 0.235(3) 0.375(4) 1. 0 d H6 H1+ 2 i 0.418(3) 0.343(3) 0.432(4) 1. 0 d H7 H1+ 2 i 0.457(3) 0.618(3) 0.592(1) 1. 0 d H8 H1+ 2 i 0.149(3) 0.411(2) 0.281(3) 1. 0 d H9 H1+ 2 i 0.031(3) 0.450(3) 0.208(4) 1. 0 d H10 H1+ 2 i 0.141(3) 0.476(2) 0.153(3) 1. 0 d H11 H1+ 2 i 0.061(3) 0.338(3) 0.098(4) 1. 0 d H12 H1+ 2 i 0.060(3) 0.747(2) 0.402(4) 1. 0 d H13 H1+ 2 i 0.899(3) 0.143(3) 0.652(4) 1. 0 d H14 H1+ 2 i 0.811(3) 0.162(3) 0.502(4) 1. 0 d H15 H1+ 2 i 0.911(3) 0.105(3) 0.443(4) 1. 0 d H16 H1+ 2 i 0.480(4) 0.982(4) 0.806(5) 1. 0 d H17 H1+ 2 i 0.380(5) 0.892(4) 0.841(6) 1. 0 d _refine_ls_R_factor_all 0.018 _cod_database_code 1007187