#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1008710.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_1008710 _chemical_name_systematic ; Dodecaguanidinium cyclo-dodecaphosphate hexahydrate ; _chemical_formula_structural '(C (N H2)3)12 (P12 O36) (H2 O)6' _chemical_formula_sum 'H84 N36 O42 P12' _publ_section_title ; Preparation and crystal structure of guanidinium cyclododecaphosphate hexahydrate: (C (N H2)3)12 P12 O36 . 6(H2 O) ; loop_ _publ_author_name 'Schuelke, U' 'Averbuch-Pouchot, M T' _journal_name_full ; Zeitschrift fuer Anorganische und Allgemeine Chemie ; _journal_coden_ASTM ZAACAB _journal_volume 621 _journal_year 1995 _journal_page_first 1232 _journal_page_last 1236 _cell_length_a 15.904(7) _cell_length_b 15.904(7) _cell_length_c 16.67(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 3651.6 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P 63' _symmetry_Int_Tables_number 173 _symmetry_cell_setting hexagonal loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-y,x-y,z' 'y-x,-x,z' '-x,-y,1/2+z' 'y,y-x,1/2+z' 'x-y,x,1/2+z' loop_ _atom_type_symbol _atom_type_oxidation_number P5+ 5.000 O2- -2.000 C4+ 4.000 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 P1 P5+ 6 c 0.60207(8) -0.00418(8) 0.5 1. 0 d P2 P5+ 6 c 0.97813(8) 0.41509(8) 0.48548(9) 1. 0 d P3 P5+ 6 c 0.91962(8) 0.26897(8) 0.6167(1) 1. 0 d P4 P5+ 6 c 0.79627(9) 0.07155(8) 0.5618(1) 1. 0 d O1 O2- 6 c 0.5657(3) -0.1040(3) 0.5298(3) 1. 0 d O2 O2- 6 c 0.6033(3) 0.6211(3) 0.9129(3) 1. 0 d O3 O2- 6 c 0.5033(3) 0.4682(2) 0.5311(2) 1. 0 d O4 O2- 6 c 0.6254(2) 0.6960(2) 0.0496(3) 1. 0 d O5 O2- 6 c 0.0721(3) 0.4619(3) 0.4420(3) 1. 0 d O6 O2- 6 c 0.3519(3) 0.4648(3) 0.9409(3) 1. 0 d O7 O2- 6 c 0.0106(2) 0.6413(2) 0.0601(3) 1. 0 d O8 O2- 6 c 0.1572(3) 0.7168(3) 0.1530(3) 1. 0 d O9 O2- 6 c 0.2673(3) 0.0149(3) 0.6697(3) 1. 0 d O10 O2- 6 c 0.1847(2) 0.3129(2) 0.0499(2) 1. 0 d O11 O2- 6 c 0.8127(3) 0.0212(3) 0.4951(3) 1. 0 d O12 O2- 6 c 0.2416(3) 0.1975(3) 0.6455(3) 1. 0 d O13 O2- 6 c 0.2081(4) 0.8128(3) 0.6450(4) 1. 2 d O14 O2- 6 c 0.1458(6) 0.3430(5) 0.8452(6) 1. 2 d C1 C4+ 2 b 0.6667 0.3333 0.4787(6) 1. 0 d C2 C4+ 2 a 0. 0. 0.1463(6) 1. 0 d C3 C4+ 2 b 0.6667 0.3333 0.9726(5) 1. 0 d C4 C4+ 6 c 0.8507(4) 0.4723(4) 0.7520(3) 1. 0 d C5 C4+ 6 c 0.4189(5) 0.5626(5) 0.7328(4) 1. 0 d C6 C4+ 6 c 0.8586(5) 0.0572(5) 0.8580(5) 1. 0 d N1 N3- 6 c 0.2625(3) 0.5773(3) 0.9795(4) 1. 0 d N2 N3- 6 c 0.9699(3) 0.9061(3) 0.1459(4) 1. 0 d N3 N3- 6 c 0.2964(3) 0.7250(3) 0.4738(4) 1. 0 d N4 N3- 6 c 0.5535(4) 0.3669(4) 0.6785(3) 1. 0 d N5 N3- 6 c 0.5369(4) 0.157(4) 0.7881(3) 1. 0 d N6 N3- 6 c 0.8520(4) 0.5477(4) 0.7867(4) 1. 0 d N7 N3- 6 c 0.4220(4) 0.5896(4) 0.6565(4) 1. 0 d N8 N3- 6 c 0.3535(5) 0.4758(4) 0.7574(4) 1. 0 d N9 N3- 6 c 0.6290(5) 0.1423(6) 0.2796(5) 1. 0 d N10 N3- 6 c 0.1357(5) -0.0309(5) 0.4328(4) 1. 0 d N11 N3- 6 c 0.2363(5) 0.0880(5) 0.8366(4) 1. 0 d N12 N3- 6 c 0.2037(5) 0.0097(5) 0.3073(4) 1. 0 d H1 H1+ 6 c 0.529(4) 0.260(4) 0.483(5) 1. 0 d H2 H1+ 6 c 0.200(5) 0.563(4) 0.979(5) 1. 0 d H3 H1+ 6 c 0.116(4) 0.128(4) 0.159(4) 1. 0 d H4 H1+ 6 c 0.130(4) 0.039(4) 0.140(5) 1. 0 d H5 H1+ 6 c 0.235(4) 0.694(4) 0.478(4) 1. 0 d H6 H1+ 6 c 0.206(4) 0.547(4) 0.457(5) 1. 0 d H7 H1+ 6 c 0.188(4) 0.607(4) 0.162(5) 1. 0 d H8 H1+ 6 c 0.223(5) 0.523(4) 0.161(5) 1. 0 d H9 H1+ 6 c 0.558(5) 0.117(5) 0.843(5) 1. 0 d H10 H1+ 6 c 0.127(5) 0.641(5) 0.271(5) 1. 0 d H11 H1+ 6 c 0.574(5) 0.692(5) 0.336(5) 1. 0 d H12 H1+ 6 c 0.595(5) 0.754(5) 0.256(5) 1. 0 d H13 H1+ 6 c 0.647(5) 0.175(5) 0.132(5) 1. 0 d H14 H1+ 6 c 0.536(5) 0.155(5) 0.132(5) 1. 0 d H15 H1+ 6 c 0.439(5) 0.131(5) 0.225(5) 1. 0 d H16 H1+ 6 c 0.451(5) 0.106(5) 0.296(5) 1. 0 d H17 H1+ 6 c 0.507(6) 0.394(7) 0.339(7) 1. 0 d H18 H1+ 6 c 0.483(5) 0.309(5) 0.255(5) 1. 0 d H19 H1+ 6 c 0.164(5) 0.029(5) 0.438(5) 1. 0 d H20 H1+ 6 c 0.063(5) 0.157(5) 0.457(5) 1. 0 d H21 H1+ 6 c 0.192(5) 0.234(5) 0.366(5) 1. 0 d H22 H1+ 6 c 0.178(5) 0.225(5) 0.274(5) 1. 0 d H23 H1+ 6 c 0.012(4) 0.211(5) 0.262(5) 1. 0 d H24 H1+ 6 c 0.262(5) 0.094(5) 0.332(5) 1. 0 d H25 H1+ 6 c 0.214(5) 0.869(5) 0.633(5) 1. 2 d H26 H1+ 6 c 0.168(5) 0.787(5) 0.618(5) 1. 2 d H27 H1+ 6 c -1. -1. -1. 2. 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 P1 0.0319(4) 0.0164(3) -0.0004(5) 0.0335(4) -0.00015(5) 0.0336(6) P2 0.0309(4) 0.0152(3) 0.0020(5) 0.0309(4) 0.0024(5) 0.0328(5) P3 0.0329(4) 0.0154(3) -0.0004(5) 0.0302(4) -0.0006(5) 0.0304(5) P4 0.0337(4) 0.0170(3) -0.0021(6) 0.0295(4) 0.0002(5) 0.0477(7) O1 0.045(2) 0.015(1) -0.004(2) 0.035(1) -0.002(2) 0.054(2) O2 0.066(2) 0.020(2) 0.001(2) 0.065(2) 0.008(2) 0.033(2) O3 0.037(2) 0.011(1) -0.005(2) 0.037(2) 0.005(2) 0.038(2) O4 0.039(1) 0.014(1) 0.007(2) 0.034(1) -0.006(2) 0.056(2) O5 0.040(2) 0.019(1) 0.009(2) 0.045(2) 0.002(2) 0.047(2) O6 0.047(1) 0.032(1) 0.003(2) 0.056(2) 0.010(2) 0.047(2) O7 0.035(1) 0.013(1) 0.005(2) 0.033(1) -0.009(1) 0.043(2) O8 0.049(2) 0.032(1) -0.014(2) 0.057(2) .000(2) 0.062(3) O9 0.051(2) 0.030(1) 0.012(2) 0.057(2) 0.013(2) 0.036(2) O10 0.032(1) 0.0212(9) -0.002(1) 0.051(2) 0.001(1) 0.024(2) O11 0.055(2) 0.033(1) -0.015(2) 0.052(1) -0.023(2) 0.072(3) O12 0.059(2) 0.030(1) 0.020(2) 0.063(2) -0.006(2) 0.059(3) O13 0.071(3) 0.016(2) -0.024(3) 0.046(2) .000(2) 0.084(4) O14 0.369(6) 0.153(3) 0.296(4) 0.125(4) 0.125(5) 0.321(7) C1 0.042(3) 0.042(3) 0. 0.042(3) 0. 0.035(5) C2 0.045(3) 0.045(3) 0. 0.045(3) 0. 0.034(5) C3 0.036(2) 0.036(2) 0. 0.036(2) 0. 0.027(4) C4 0.050(2) 0.025(2) 0.001(2) 0.048(2) 0.004(2) 0.027(3) C5 0.070(3) 0.042(2) -0.008(3) 0.068(3) -0.005(3) 0.036(3) C6 0.065(3) 0.037(2) -0.007(3) 0.082(4) 0.002(3) 0.043(3) N1 0.045(2) 0.016(2) 0.001(3) 0.041(2) 0.003(3) 0.076(4) N2 0.046(2) 0.020(1) -0.005(3) 0.038(2) 0.004(2) 0.074(4) N3 0.042(2) 0.022(1) 0.005(2) 0.042(2) 0.005(2) 0.059(3) N4 0.069(3) 0.019(2) 0.003(2) 0.051(2) -0.010(2) 0.033(2) N5 0.060(2) 0.039(2) 0.002(2) 0.081(3) 0.006(3) 0.038(3) N6 0.097(3) 0.043(2) -0.017(3) 0.057(2) -0.005(2) 0.047(3) N7 0.077(3) 0.025(2) -0.002(3) 0.064(3) 0.002(3) 0.038(3) N8 0.085(3) 0.038(2) .000(3) 0.078(3) 0.012(3) 0.045(3) N9 0.081(4) 0.027(3) -0.009(3) 0.129(5) 0.042(4) 0.061(4) N10 0.077(4) 0.006(3) 0.009(3) 0.072(4) -0.005(3) 0.039(3) N11 0.099(4) 0.050(2) 0.009(3) 0.087(3) -0.007(3) 0.055(4) N12 0.111(4) 0.063(3) 0.025(3) 0.111(4) 0.018(3) 0.043(3) _refine_ls_R_factor_all 0.05 _cod_database_code 1008710