#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/72/1007221.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_1007221 loop_ _publ_author_name 'Averbuch-Pouchot, M - T' 'Durif, A' _publ_section_title ; Synthese et structure cristalline d'un compose d'addition entre le monophosphate et le chlorure de guanidinium: (C(NH~2~)~3~)~3~PO~4~.(C(NH~2~)~3~)Cl.2H~2~O ; _journal_coden_ASTM CRAMED _journal_name_full ; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, Serie 2 (1984-1993) ; _journal_page_first 1179 _journal_page_last 1184 _journal_volume 317 _journal_year 1993 _chemical_formula_structural ; ((C (N H2)3)3 (P O4)) ((C (N H2)3) Cl) (H2 O)2 ; _chemical_formula_sum 'Cl H28 N12 O6 P' _chemical_name_systematic ; Triguanidinium phosphate - guanidinium chloride - water (1/1/2) ; _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.038(3) _cell_length_b 13.906(8) _cell_length_c 9.961(2) _cell_volume 1944.5 _refine_ls_R_factor_all 0.045 _cod_original_formula_sum 'H28 Cl N12 O6 P' _cod_database_code 1007221 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,-y,1/2+z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z 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 0.0280(3) -0.0035(4) -0.0013(4) 0.0252(3) -0.0018(4) 0.0245(3) O1 0.050(1) -0.010(1) -0.009(1) 0.026(1) 0.002(1) 0.039(1) O2 0.034(1) -0.007(1) 0.002(1) 0.036(1) -0.010(1) 0.027(1) O3 0.029(1) -0.003(1) 0.004(1) 0.053(2) -0.016(1) 0.038(1) O4 0.036(1) 0.002(1) 0.004(1) 0.038(1) -0.007(1) 0.034(1) Cl1 0.0454(5) 0.0038(5) 0.0126(7) 0.0550(6) 0.0072(8) 0.0772(7) O5 0.079(2) -0.012(2) 0.014(2) 0.049(2) 0.013(2) 0.036(1) O6 0.051(2) 0.014(2) -0.005(2) 0.064(2) 0.016(2) 0.050(2) C1 0.029(2) 0.003(2) .000(2) 0.034(2) -0.002(2) 0.032(2) C2 0.046(2) -0.012(2) 0.001(2) 0.049(2) -0.002(2) 0.045(2) C3 0.038(2) 0.008(2) .000(2) 0.035(2) -0.001(2) 0.036(2) C4 0.045(2) -0.005(2) -0.001(2) 0.043(2) -0.008(2) 0.037(2) N1 0.038(2) 0.008(2) -0.002(2) 0.051(2) 0.009(2) 0.035(2) N2 0.040(2) 0.010(2) -0.002(2) 0.046(2) 0.006(2) 0.033(2) N3 0.036(2) -0.016(2) -0.004(1) 0.061(2) 0.003(2) 0.030(2) N4 0.035(2) .000(2) -0.013(2) 0.042(2) -0.016(2) 0.083(3) N5 0.074(3) -0.004(2) -0.005(3) 0.044(2) 0.014(2) 0.074(3) N6 0.051(2) -0.016(2) -0.020(2) 0.058(2) -0.007(3) 0.089(3) N7 0.060(2) 0.003(2) 0.016(2) 0.031(2) -0.010(2) 0.051(2) N8 0.053(2) -0.005(2) -0.013(2) 0.040(2) .000(2) 0.050(2) N9 0.058(2) 0.004(2) -0.015(2) 0.029(1) 0.003(2) 0.049(2) N10 0.074(3) 0.012(2) 0.018(2) 0.046(2) 0.003(2) 0.051(2) N11 0.072(2) -0.034(2) 0.013(2) 0.067(2) -0.019(2) 0.047(2) N12 0.102(3) -0.027(2) 0.024(2) 0.070(2) -0.018(2) 0.038(2) 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+ 4 a 0.40393(7) 0.13784(6) 0.1019(1) 1. 0 d O1 O2- 4 a 0.4469(2) 0.2374(2) 0.0733(3) 1. 0 d O2 O2- 4 a 0.3861(2) 0.0839(2) -0.0312(3) 1. 0 d O3 O2- 4 a 0.3077(2) 0.1477(2) 0.1751(3) 1. 0 d O4 O2- 4 a 0.0256(2) 0.9194(2) 0.6889(3) 1. 0 d Cl1 Cl1- 4 a 0.14907(9) 0.42118(9) 0.4003(2) 1. 0 d O5 O2- 4 a 0.7358(3) 0.7335(2) 0.0960(3) 1. 2 d O6 O2- 4 a -0.0042(2) 0.0053(3) 0.3064(3) 1. 2 d C1 C4+ 4 a 0.8610(3) 0.5000(3) 0.5100(4) 1. 0 d C2 C4+ 4 a 0.6997(3) 0.1362(4) 0.0049(5) 1. 0 d C3 C4+ 4 a 0.4267(3) 0.8253(3) 0.1440(4) 1. 0 d C4 C4+ 4 a 0.1055(3) 0.7263(3) 0.2110(4) 1. 0 d N1 N3- 4 a 0.7946(2) 0.5119(3) 0.6017(4) 1. 2 d N2 N3- 4 a 0.8492(2) 0.5371(2) 0.3878(4) 1. 2 d N3 N3- 4 a 0.4396(2) 0.0492(3) 0.4605(4) 1. 2 d N4 N3- 4 a 0.8406(3) 0.9347(3) 0.5732(5) 1. 2 d N5 N3- 4 a 0.1533(4) 0.2843(3) 0.0177(5) 1. 2 d N6 N3- 4 a 0.7123(3) 0.8759(3) 0.4594(5) 1. 2 d N7 N3- 4 a 0.1234(3) 0.1268(2) 0.5529(4) 1. 2 d N8 N3- 4 a 0.5135(3) 0.3693(3) 0.2763(4) 1. 2 d N9 N3- 4 a 0.4151(3) 0.7292(2) 0.1537(4) 1. 2 d N10 N3- 4 a 0.8474(3) 0.3063(3) 0.2701(4) 1. 2 d N11 N3- 4 a 0.0500(3) 0.6938(3) 0.3093(4) 1. 2 d N12 N3- 4 a 0.1095(4) 0.6785(3) 0.0964(4) 1. 2 d H1 H1+ 4 a 0.290(3) 0.214(3) 0.350(4) 1. 0 d H2 H1+ 4 a 0.238(3) 0.279(3) 0.394(5) 1. 0 d H3 H1+ 4 a 0.441(5) 0.541(4) 0.708(7) 1. 0 d H4 H1+ 4 a 0.983(3) 0.486(3) 0.155(5) 1. 0 d H5 H1+ 4 a 0.266(3) 0.050(3) 0.918(5) 1. 0 d H6 H1+ 4 a 0.794(2) 0.488(3) 0.647(4) 1. 0 d H7 H1+ 4 a 0.202(3) 0.065(3) 0.122(5) 1. 0 d H8 H1+ 4 a 0.396(3) 0.970(3) 0.670(4) 1. 0 d H9 H1+ 4 a 0.023(3) 0.948(3) 0.020(4) 1. 0 d H10 H1+ 4 a 0.557(3) 0.565(3) 0.119(5) 1. 0 d H11 H1+ 4 a 0.899(3) 0.927(3) 0.608(5) 1. 0 d H12 H1+ 4 a 0.312(3) 0.519(3) 0.414(4) 1. 0 d H13 H1+ 4 a 0.176(4) 0.239(4) 0.058(6) 1. 0 d H14 H1+ 4 a 0.098(4) 0.271(4) -0.004(5) 1. 0 d H15 H1+ 4 a 0.690(3) 0.837(3) 0.431(5) 1. 0 d H16 H1+ 4 a 0.184(4) 0.576(4) 0.519(6) 1. 0 d H17 H1+ 4 a 0.387(3) 0.919(3) 0.042(4) 1. 0 d H18 H1+ 4 a 0.669(4) 0.344(4) 0.507(5) 1. 0 d H19 H1+ 4 a 0.008(3) 0.659(3) 0.726(4) 1. 0 d H20 H1+ 4 a 0.012(4) 0.064(4) 0.714(5) 1. 0 d H21 H1+ 4 a 0.117(3) 0.303(3) 0.606(5) 1. 0 d H22 H1+ 4 a 0.464(3) 0.703(3) 0.216(5) 1. 0 d H23 H1+ 4 a 0.814(3) 0.323(3) 0.326(5) 1. 0 d H24 H1+ 4 a 0.643(3) 0.663(3) 0.697(5) 1. 0 d H25 H1+ 4 a 0.528(3) 0.859(3) 0.703(5) 1. 0 d H26 H1+ 4 a 0.052(3) 0.732(3) 0.392(5) 1. 0 d H27 H1+ 4 a 0.414(3) 0.378(3) 0.594(5) 1. 0 d H28 H1+ 4 a 0.364(3) 0.308(3) 0.544(4) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number P5+ 5.000 O2- -2.000 Cl1- -1.000 C4+ 4.000 N3- -3.000 H1+ 1.000