#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2013379.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_2013379 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2003 _journal_volume 59 _journal_page_first o244 _journal_page_last o246 _publ_section_title ; Hydrogen bonding in 1-carbamoylguanidinium methylphosphonate hydrate ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Brauer, David J.' 'Kottsieper, Konstantin W.' _chemical_formula_moiety 'C2 H7 N4 O 1+, C H4 O3 P 1-, H2 O' _chemical_formula_sum 'C3 H13 N4 O5 P' _chemical_formula_iupac 'C2 H7 N4 O 1+, C H4 O3 P 1-, H2 O' _chemical_formula_weight 216.14 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.9081(18) _cell_length_b 6.4458(7) _cell_length_c 13.996(3) _cell_angle_alpha 90.00 _cell_angle_beta 111.440(16) _cell_angle_gamma 90.00 _cell_volume 999.9(3) _cell_formula_units_Z 4 _cell_measurement_temperature 295(2) _exptl_crystal_density_diffrn 1.436 _diffrn_ambient_temperature 295(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol P 0.59655(5) 0.17680(9) 0.69649(4) 0.03592(17) Uani d . 1 . . P O2 0.59588(15) -0.0661(3) 0.68696(14) 0.0517(4) Uani d . 1 . . O H6 0.546(2) -0.127(5) 0.698(2) 0.075(10) Uiso d . 1 . . H O3 0.71415(13) 0.2495(2) 0.69094(12) 0.0486(4) Uani d . 1 . . O O4 0.57926(13) 0.2387(2) 0.79384(11) 0.0472(4) Uani d . 1 . . O C3 0.4724(3) 0.2675(6) 0.5896(2) 0.0618(7) Uani d . 1 . . C H5A 0.481(2) 0.226(4) 0.530(2) 0.077(9) Uiso d . 1 . . H H5B 0.402(3) 0.214(5) 0.599(2) 0.096(11) Uiso d . 1 . . H H5C 0.472(3) 0.412(5) 0.588(2) 0.092(11) Uiso d . 1 . . H O5 0.76682(17) -0.3379(4) 0.66069(17) 0.0680(6) Uani d . 1 . . O H7A 0.719(3) -0.262(5) 0.681(3) 0.120(14) Uiso d . 1 . . H H7B 0.745(3) -0.453(5) 0.672(2) 0.096(13) Uiso d . 1 . . H O1 0.95809(14) 0.2744(2) 1.08370(10) 0.0472(4) Uani d . 1 . . O N1 0.75668(18) 0.2823(4) 0.99593(17) 0.0558(6) Uani d . 1 . . N H1A 0.700(2) 0.263(4) 0.936(2) 0.063(8) Uiso d . 1 . . H H1B 0.7411(19) 0.285(3) 1.0504(18) 0.047(7) Uiso d . 1 . . H N2 0.88367(17) 0.2597(3) 0.90780(13) 0.0416(4) Uani d . 1 . . N H2 0.821(2) 0.262(3) 0.8512(19) 0.057(7) Uiso d . 1 . . H N3 0.9825(2) 0.2220(3) 0.79735(16) 0.0522(5) Uani d . 1 . . N H3A 0.914(2) 0.225(4) 0.7536(19) 0.056(8) Uiso d . 1 . . H H3B 1.049(2) 0.209(4) 0.7864(18) 0.059(8) Uiso d . 1 . . H N4 1.09290(17) 0.2272(3) 0.96957(16) 0.0456(5) Uani d . 1 . . N H4A 1.159(3) 0.211(4) 0.951(2) 0.083(9) Uiso d . 1 . . H H4B 1.0917(19) 0.243(3) 1.0289(17) 0.038(6) Uiso d . 1 . . H C1 0.8706(2) 0.2729(3) 1.00319(16) 0.0402(5) Uani d . 1 . . C C2 0.98832(19) 0.2359(3) 0.89232(15) 0.0374(5) Uani d . 1 . . C 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 P 0.0320(3) 0.0408(3) 0.0385(3) 0.0003(3) 0.0171(2) -0.0008(3) O2 0.0547(10) 0.0416(9) 0.0764(12) -0.0050(8) 0.0449(9) -0.0063(9) O3 0.0390(8) 0.0522(10) 0.0604(10) -0.0048(7) 0.0251(7) 0.0039(7) O4 0.0479(9) 0.0570(10) 0.0396(8) 0.0105(7) 0.0193(7) -0.0013(7) C3 0.0539(16) 0.078(2) 0.0441(15) 0.0078(15) 0.0065(12) -0.0025(14) O5 0.0593(12) 0.0540(12) 0.1066(16) 0.0042(11) 0.0493(12) 0.0061(13) O1 0.0463(9) 0.0625(11) 0.0301(8) -0.0001(7) 0.0108(7) -0.0031(7) N1 0.0443(12) 0.0867(18) 0.0393(12) 0.0000(11) 0.0187(10) -0.0021(11) N2 0.0391(10) 0.0552(12) 0.0276(9) -0.0008(9) 0.0087(8) 0.0002(8) N3 0.0591(14) 0.0642(15) 0.0390(11) 0.0047(12) 0.0246(11) 0.0024(10) N4 0.0409(11) 0.0542(13) 0.0430(11) 0.0001(9) 0.0168(9) -0.0015(9) C1 0.0474(12) 0.0392(13) 0.0351(11) 0.0000(10) 0.0162(10) 0.0012(9) C2 0.0465(12) 0.0319(11) 0.0360(11) -0.0002(9) 0.0178(10) 0.0009(9) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag P O2 . 1.5714(17) yes P O3 . 1.5055(14) yes P O4 . 1.5042(15) yes P C3 . 1.774(3) yes O2 H6 . 0.78(3) no C3 H5A . 0.92(3) no C3 H5B . 0.96(3) no C3 H5C . 0.93(3) no O5 H7A . 0.88(4) no O5 H7B . 0.82(3) no O1 C1 . 1.224(2) no N1 C1 . 1.324(3) no N1 H1A . 0.87(3) no N1 H1B . 0.85(2) no N2 C1 . 1.402(3) no N2 C2 . 1.349(3) no N2 H2 . 0.86(2) no N3 C2 . 1.309(3) no N3 H3A . 0.83(2) no N3 H3B . 0.87(3) no N4 C2 . 1.319(3) no N4 H4A . 0.92(3) no N4 H4B . 0.84(2) no _cod_database_code 2013379