data_global _amcsd_formula_title 'Cl H28 N12 O6 P' loop_ _publ_author_name 'Averbuch-Pouchot M' 'Durif A' _journal_name_full 'Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences' _journal_volume 317 _journal_year 1993 _journal_page_first 1179 _journal_page_last 1184 _publ_section_title ; Synthese et structure cristalline d'un compose d'addition entre le monophosphate et le chlorure de guanidinium: (C(NH2)3)3PO4.(C(NH2)3)Cl.2H2O _cod_database_code 1007221 ; _database_code_amcsd 0015903 _chemical_formula_sum 'P O6 Cl C4 N12 H28' _cell_length_a 14.038 _cell_length_b 13.906 _cell_length_c 9.961 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1944.511 _exptl_crystal_density_diffrn 1.389 _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,1/2+y,1/2-z' '1/2+x,1/2-y,-z' '1/2-x,-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z P1 0.40393 0.13784 0.10190 O1 0.44690 0.23740 0.07330 O2 0.38610 0.08390 -0.03120 O3 0.30770 0.14770 0.17510 O4 0.02560 0.91940 0.68890 Cl1 0.14907 0.42118 0.40030 O5 0.73580 0.73350 0.09600 O6 -0.00420 0.00530 0.30640 C1 0.86100 0.50000 0.51000 C2 0.69970 0.13620 0.00490 C3 0.42670 0.82530 0.14400 C4 0.10550 0.72630 0.21100 N1 0.79460 0.51190 0.60170 N2 0.84920 0.53710 0.38780 N3 0.43960 0.04920 0.46050 N4 0.84060 0.93470 0.57320 N5 0.15330 0.28430 0.01770 N6 0.71230 0.87590 0.45940 N7 0.12340 0.12680 0.55290 N8 0.51350 0.36930 0.27630 N9 0.41510 0.72920 0.15370 N10 0.84740 0.30630 0.27010 N11 0.05000 0.69380 0.30930 N12 0.10950 0.67850 0.09640 H1 0.29000 0.21400 0.35000 H2 0.23800 0.27900 0.39400 H3 0.44100 0.54100 0.70800 H4 0.98300 0.48600 0.15500 H5 0.26600 0.05000 0.91800 H6 0.79400 0.48800 0.64700 H7 0.20200 0.06500 0.12200 H8 0.39600 0.97000 0.67000 H9 0.02300 0.94800 0.02000 H10 0.55700 0.56500 0.11900 H11 0.89900 0.92700 0.60800 H12 0.31200 0.51900 0.41400 H13 0.17600 0.23900 0.05800 H14 0.09800 0.27100 -0.00400 H15 0.69000 0.83700 0.43100 H16 0.18400 0.57600 0.51900 H17 0.38700 0.91900 0.04200 H18 0.66900 0.34400 0.50700 H19 0.00800 0.65900 0.72600 H20 0.01200 0.06400 0.71400 H21 0.11700 0.30300 0.60600 H22 0.46400 0.70300 0.21600 H23 0.81400 0.32300 0.32600 H24 0.64300 0.66300 0.69700 H25 0.52800 0.85900 0.70300 H26 0.05200 0.73200 0.39200 H27 0.41400 0.37800 0.59400 H28 0.36400 0.30800 0.54400 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 P1 0.02800 0.02520 0.02450 -0.00350 -0.00130 -0.00180 O1 0.05000 0.02600 0.03900 -0.01000 -0.00900 0.00200 O2 0.03400 0.03600 0.02700 -0.00700 0.00200 -0.01000 O3 0.02900 0.05300 0.03800 -0.00300 0.00400 -0.01600 O4 0.03600 0.03800 0.03400 0.00200 0.00400 -0.00700 Cl1 0.04540 0.05500 0.07720 0.00380 0.01260 0.00720 O5 0.07900 0.04900 0.03600 -0.01200 0.01400 0.01300 O6 0.05100 0.06400 0.05000 0.01400 -0.00500 0.01600 C1 0.02900 0.03400 0.03200 0.00300 0.00000 -0.00200 C2 0.04600 0.04900 0.04500 -0.01200 0.00100 -0.00200 C3 0.03800 0.03500 0.03600 0.00800 0.00000 -0.00100 C4 0.04500 0.04300 0.03700 -0.00500 -0.00100 -0.00800 N1 0.03800 0.05100 0.03500 0.00800 -0.00200 0.00900 N2 0.04000 0.04600 0.03300 0.01000 -0.00200 0.00600 N3 0.03600 0.06100 0.03000 -0.01600 -0.00400 0.00300 N4 0.03500 0.04200 0.08300 0.00000 -0.01300 -0.01600 N5 0.07400 0.04400 0.07400 -0.00400 -0.00500 0.01400 N6 0.05100 0.05800 0.08900 -0.01600 -0.02000 -0.00700 N7 0.06000 0.03100 0.05100 0.00300 0.01600 -0.01000 N8 0.05300 0.04000 0.05000 -0.00500 -0.01300 0.00000 N9 0.05800 0.02900 0.04900 0.00400 -0.01500 0.00300 N10 0.07400 0.04600 0.05100 0.01200 0.01800 0.00300 N11 0.07200 0.06700 0.04700 -0.03400 0.01300 -0.01900 N12 0.10200 0.07000 0.03800 -0.02700 0.02400 -0.01800