#------------------------------------------------------------------------------ #$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $ #$Revision: 120071 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/88/1008859.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_1008859 _chemical_name_systematic ; Guanidinium cyclo-dodecaphosphate - telluric acid - water (1/12/24) ; _chemical_formula_structural ; (C (N H2)3)12 (P12 O36) (Te (O H)6)12 (H2 O)24 ; _chemical_formula_sum 'H192 N36 O132 P12 Te12' _publ_section_title ; Preparation and crystal structure of guanidinium cyclododecaphosphate telluric acid hydrate: (C (N H2)2)12 P12 O36. 12Te (O H)6 . 24H2 O ; _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _[local]_cod_cif_authors_sg_H-M 'R -3 H' loop_ _publ_author_name 'Averbuch-Pouchot, M T' 'Schuelke, U' _journal_name_full ; Zeitschrift fuer Anorganische und Allgemeine Chemie ; _journal_coden_ASTM ZAACAB _journal_volume 622 _journal_year 1996 _journal_page_first 1997 _journal_page_last 2002 _cell_length_a 15.854(9) _cell_length_b 15.854(9) _cell_length_c 51.259980000(19999998) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 11158.0 _cell_formula_units_Z 3 _symmetry_cell_setting trigonal loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-y,x-y,z' 'y-x,-x,z' '-x,-y,-z' 'y,y-x,-z' 'x-y,x,-z' '1/3+x,2/3+y,2/3+z' '2/3+x,1/3+y,1/3+z' '1/3-y,2/3+x-y,2/3+z' '2/3-y,1/3+x-y,1/3+z' '1/3-x+y,2/3-x,2/3+z' '2/3-x+y,1/3-x,1/3+z' '1/3-x,2/3-y,2/3-z' '2/3-x,1/3-y,1/3-z' '1/3+y,2/3-x+y,2/3-z' '2/3+y,1/3-x+y,1/3-z' '1/3+x-y,2/3+x,2/3-z' '2/3+x-y,1/3+x,1/3-z' loop_ _atom_type_symbol _atom_type_oxidation_number Te6+ 6.000 P5+ 5.000 O2- -2.000 N3- -3.000 C4+ 4.000 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+ 18 f 0.00006(8) 0.33201(7) 0.22684(1) 1. 0 d Te2 Te6+ 18 f 0.99969(7) 0.33401(7) 0.42689(1) 1. 0 d P1 P5+ 18 f 0.4266(2) 0.0224(2) 0.31011(5) 1. 0 d P2 P5+ 18 f 0.3001(2) 0.1052(2) 0.31901(5) 1. 0 d O1 O2- 18 f 0.4380(4) 0.4221(4) 0.4618(1) 1. 0 d O2 O2- 18 f 0.3553(5) 0.4481(4) 0.4199(1) 1. 0 d O3 O2- 18 f 0.4246(5) 0.3155(5) 0.4205(2) 1. 0 d O4 O2- 18 f 0.5581(5) 0.5813(5) 0.2058(2) 1. 0 d O5 O2- 18 f 0.0922(4) 0.3163(5) 0.2060(1) 1. 0 d O6 O2- 18 f 0.0839(5) 0.6442(5) 0.0854(2) 1. 0 d O7 O2- 18 f 0.5538(4) 0.6180(4) 0.1151(1) 1. 0 d O8 O2- 18 f 0.2722(5) 0.0530(5) 0.4059(2) 1. 0 d O9 O2- 18 f 0.0565(4) 0.2738(4) 0.1151(1) 1. 0 d O10 O2- 18 f 0.2779(5) 0.2241(4) 0.2157(2) 1. 0 d O11 O2- 18 f 0.6070(4) 0.5506(4) 0.4066(2) 1. 0 d O12 O2- 18 f -0.0678(4) 0.3845(5) 0.0745(2) 1. 0 d O13 O2- 18 f 0.6292(5) 0.0687(5) 0.3502(2) 1. 0 d O14 O2- 18 f 0.5561(5) 0.4890(4) 0.2923(1) 1. 0 d O15 O2- 18 f 0.3307(5) 0.4018(5) 0.0319(2) 1. 0 d O16 O2- 18 f 0.4357(6) 0.5048(5) 0.3747(2) 1. 0 d O17 O2- 18 f 0.1330(6) 0.4308(6) 0.0056(2) 1. 0 d O18 O2- 18 f 0.3404(5) 0.2162(4) 0.3281(1) 1. 0 d O19 O2- 18 f 0.1435(5) 0.4993(5) 0.1651(1) 1. 2 d O20 O2- 18 f 0.5052(6) 0.3589(5) 0.5016(2) 1. 2 d O21 O2- 18 f 0.4797(6) 0.1713(6) 0.4982(2) 1. 2 d O22 O2- 18 f 0.1911(6) 0.3226(6) 0.3043(2) 1. 2 d N1 N3- 18 f 0.2381(7) 0.6300(8) 0.2332(3) 1. 0 d N2 N3- 18 f 0.5730(6) 0.2931(6) 0.2300(2) 1. 0 d N3 N3- 18 f 0.3775(8) 0.6145(8) 0.0310(3) 0.62 0 d N4 N3- 18 f 0.357(1) 0.596(1) 0.2984(4) 0.38 0 d N5 N3- 18 f 0.0584(7) 0.0973(6) 0.2290(3) 1. 0 d N6 N3- 18 f 0.070(1) 0.096(1) 0.2975(3) 1. 0 d N7 N3- 18 f -0.020(1) 0.070(1) 0.0387(4) 0.41 0 d N8 N3- 18 f 0.573(1) 0.313(1) 0.3044(4) 0.38 0 d N9 N3- 18 f 0.614(2) 0.248(2) 0.3767(8) 0.21 0 d C1 C4+ 6 c 0. 0. 0.4341(5) 1. 0 d C2 C4+ 6 c 0. 0. 0.1015(5) 1. 0 d C3 C4+ 6 c 0. 0. 0.3674(4) 1. 0 d C4 C4+ 6 c 0. 0. 0.2295(3) 1. 0 d C5 C4+ 6 c 0. 0. 0.2983(5) 1. 0 d C6 C4+ 6 c 0. 0. 0.0346(3) 1. 0 d H1 H1+ 18 f 0.39(1) 0.11(1) 0.194(3) 1. 0 d H2 H1+ 18 f 0.41(1) 0.29(1) 0.070(3) 1. 0 d H3 H1+ 18 f 0.408(9) 0.291(9) 0.403(3) 1. 0 d H4 H1+ 18 f 0.06(1) 0.460(9) 0.191 1. 0 d H5 H1+ 18 f 0.26(1) 0.39(1) 0.476(3) 1. 0 d H6 H1+ 18 f 0.34(1) 0.42(1) 0.071 1. 0 d H7 H1+ 18 f 0.03(1) 0.48(1) 0.117(3) 1. 0 d H8 H1+ 18 f 0.41(1) 0.45(1) 0.275(3) 1. 0 d H9 H1+ 18 f 0.47(1) 0.45(1) 0.217(3) 1. 0 d H10 H1+ 18 f 0.30(1) 0.18(1) 0.218(3) 1. 0 d H11 H1+ 18 f 0.31(1) 0.10(1) 0.063(3) 1. 0 d H12 H1+ 18 f -0.02(1) 0.43(1) 0.059(3) 1. 0 d H13 H1+ 18 f 0.45(1) 0.68(1) 0.098(3) 1. 0 d H14 H1+ 18 f 0.57(1) 0.36(1) 0.761(3) 1. 0 d H15 H1+ 18 f .00(1) 0.13(1) 0.103(3) 1. 0 d H16 H1+ 18 f 0.130(9) 0.100(9) 0.102(3) 1. 0 d H17 H1+ 18 f 0.127(9) 0.120(9) 0.232(3) 1. 0 d H18 H1+ 18 f 0.02(1) 0.13(1) 0.237(3) 1. 0 d H19 H1+ 18 f 0.12(1) 0.48(1) 0.151(3) 1. 0 d H20 H1+ 18 f 0.15(1) 0.01(1) 0.495(3) 1. 0 d H21 H1+ 18 f 0.139(9) 0.497(9) 0.484(3) 1. 0 d H22 H1+ 18 f 0.18(1) 0.495(9) 0.500(3) 1. 0 d H23 H1+ 18 f 0.01(1) 0.21(1) 0.150(3) 1. 0 d H24 H1+ 18 f 0.54(1) 0.17(1) 0.499(3) 1. 0 d H25 H1+ 18 f 0.69(1) 0.87(1) 0.363(3) 1. 0 d H26 H1+ 18 f 0.63(1) 0.88(1) 0.312(3) 1. 0 d H27 H1+ 18 f -1. -1. -1. 6. 0 dum loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Te1 0.0175(1) 0.0088(1) 0.0010(5) 0.0168(1) -0.0002(5) 0.0201(1) Te2 0.0146(1) 0.0077(1) .0000(5) 0.0159(1) 0.0010(5) 0.0240(1) P1 0.0196(7) 0.0108(5) -0.0027(7) 0.0217(7) -0.0021(7) 0.023(1) P2 0.0187(7) 0.0100(5) -0.0015(8) 0.0232(7) -0.0046(8) 0.029(1) O1 0.016(2) 0.004(1) -0.009(2) 0.011(2) -0.002(2) 0.027(3) O2 0.040(2) 0.022(1) -0.001(2) 0.023(2) 0.003(2) 0.029(3) O3 0.029(2) 0.015(2) 0.018(2) 0.037(3) -0.011(2) 0.042(3) O4 0.036(3) 0.014(2) -0.005(3) 0.028(3) 0.003(3) 0.034(4) O5 0.028(2) 0.023(1) 0.002(2) 0.038(2) -0.003(3) 0.035(3) O6 0.041(2) 0.035(2) 0.002(3) 0.050(3) 0.004(3) 0.041(4) O7 0.021(2) 0.013(2) 0.010(2) 0.029(2) 0.009(2) 0.031(3) O8 0.054(3) 0.023(2) -0.006(3) 0.029(2) 0.005(3) 0.033(4) O9 0.021(2) 0.008(2) -0.007(2) 0.023(2) -0.001(3) 0.040(4) O10 0.036(2) 0.020(2) -0.028(3) 0.026(2) -0.022(2) 0.051(4) O11 0.031(2) 0.014(1) -0.015(3) 0.015(2) -0.011(2) 0.049(4) O12 0.015(2) 0.011(2) -0.011(2) 0.036(3) 0.005(3) 0.047(4) O13 0.019(2) 0.009(2) .000(3) 0.026(3) -0.003(3) 0.066(5) O14 0.035(3) 0.007(2) -0.008(2) 0.013(2) -0.003(2) 0.024(3) O15 0.030(3) 0.003(2) -0.004(3) 0.019(2) -0.008(3) 0.039(4) O16 0.071(3) 0.037(2) 0.034(3) 0.048(3) 0.008(3) 0.043(4) O17 0.065(4) 0.034(2) -0.015(4) 0.042(3) -0.023(4) 0.076(6) O18 0.042(3) 0.022(2) 0.004(3) 0.027(2) -0.001(2) 0.029(3) O19 0.041(3) 0.033(2) .000(2) 0.059(3) -0.004(3) 0.020(3) O20 0.039(3) 0.013(2) -0.004(3) 0.028(3) 0.003(3) 0.047(4) O21 0.051(4) 0.016(3) 0.003(4) 0.042(4) 0.014(3) 0.036(4) O22 0.042(3) 0.026(3) 0.002(4) 0.058(4) -0.012(4) 0.050(5) N1 0.024(3) 0.018(3) 0.005(5) 0.050(5) -0.001(6) 0.11(1) N2 0.033(3) 0.021(2) -0.004(4) 0.038(3) -0.001(4) 0.065(7) N5 0.038(4) 0.005(2) -0.006(5) 0.008(2) -0.001(4) 0.103(9) N6 0.11(1) -0.031(9) 0.007(9) 0.064(9) -0.005(8) 0.059(8) C1 0.023(4) 0.0115(20) 0. 0.023(4) 0. 0.07(1) C2 0.034(5) 0.017(3) 0. 0.034(5) 0. 0.06(1) C3 0.031(5) 0.0155(25) 0. 0.031(5) 0. 0.05(1) C4 0.010(2) 0.005(1) 0. 0.010(2) 0. 0.025(7) C5 0.015(4) 0.0075(20) 0. 0.015(4) 0. 0.11(2) C6 0.038(6) 0.019(3) 0. 0.038(6) 0. 0.016(6) _refine_ls_R_factor_all 0.031 _cod_database_code 1008859 _journal_paper_doi 10.1002/zaac.19966221131