#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2013370.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_2013370 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2003 _journal_volume 59 _journal_page_first o326 _journal_page_last o328 _publ_section_title ; Ammonium N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)glycinate monohydrate forms hydrogen-bonded bilayers ; loop_ _publ_author_name 'Arranz Mascar\'os, Paloma' 'Cuesta Martos, Rafael' 'Glidewell, Christopher' 'Low, John N.' _chemical_formula_moiety 'N1 H4 1+, C7 H8 N5 O4 1-, H2 O' _chemical_formula_sum 'C7 H14 N6 O5' _chemical_formula_iupac 'N1 H4 1+, C7 H8 N5 O4 1-, H2 O' _chemical_formula_weight 262.24 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.24510(10) _cell_length_b 7.3772(2) _cell_length_c 11.1339(3) _cell_angle_alpha 88.4160(10) _cell_angle_beta 78.6950(10) _cell_angle_gamma 70.5270(10) _cell_volume 549.71(2) _cell_formula_units_Z 2 _cell_measurement_temperature 120(2) _exptl_crystal_density_diffrn 1.584 _diffrn_ambient_temperature 120(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 N1 0.17995(16) 0.54573(15) 0.07904(10) 0.0134(2) Uani d . 1 . . N C2 0.12457(18) 0.41689(18) 0.14928(11) 0.0129(3) Uani d . 1 . . C N2 0.02742(17) 0.47242(16) 0.26354(10) 0.0156(2) Uani d . 1 . . N C21 -0.00691(19) 0.66261(18) 0.31595(11) 0.0148(3) Uani d . 1 . . C C22 -0.13345(18) 0.68649(18) 0.44558(11) 0.0136(3) Uani d . 1 . . C O21 -0.14059(15) 0.82811(13) 0.50999(9) 0.0190(2) Uani d . 1 . . O O22 -0.22148(14) 0.56868(13) 0.47891(9) 0.0172(2) Uani d . 1 . . O N3 0.15741(16) 0.22946(15) 0.11155(10) 0.0142(2) Uani d . 1 . . N C3 0.0832(2) 0.09854(19) 0.19365(12) 0.0170(3) Uani d . 1 . . C C4 0.25795(19) 0.16153(18) -0.00748(12) 0.0152(3) Uani d . 1 . . C O4 0.28110(17) -0.00203(14) -0.04211(10) 0.0248(3) Uani d . 1 . . O C5 0.32973(19) 0.29652(18) -0.08441(12) 0.0138(3) Uani d . 1 . . C N5 0.43020(16) 0.22414(16) -0.19680(10) 0.0163(2) Uani d . 1 . . N O5 0.49779(15) 0.33512(14) -0.27046(9) 0.0198(2) Uani d . 1 . . O C6 0.28448(18) 0.48943(18) -0.03524(11) 0.0128(3) Uani d . 1 . . C N6 0.34445(17) 0.61639(16) -0.10237(10) 0.0151(2) Uani d . 1 . . N O1 0.51577(15) -0.17036(15) -0.30240(9) 0.0213(2) Uani d . 1 . . O N11 -0.31764(15) 0.23017(15) 0.48612(9) 0.0124(2) Uani d . 1 . . N H2 -0.0179 0.3913 0.3093 0.019 Uiso calc R 1 . . H H21A -0.0767 0.7628 0.2639 0.018 Uiso calc R 1 . . H H21B 0.1226 0.6784 0.3188 0.018 Uiso calc R 1 . . H H3A 0.1396 0.0850 0.2679 0.026 Uiso calc R 1 . . H H3B 0.1234 -0.0277 0.1517 0.026 Uiso calc R 1 . . H H3C -0.0628 0.1512 0.2161 0.026 Uiso calc R 1 . . H H6A 0.3158 0.7337 -0.0721 0.018 Uiso calc R 1 . . H H6B 0.4132 0.5840 -0.1776 0.018 Uiso calc R 1 . . H H1A 0.4787 -0.0615 -0.2598 0.026 Uiso d R 1 . . H H1B 0.6130 -0.1686 -0.3505 0.026 Uiso d R 1 . . H H11A -0.2136 0.1047 0.4841 0.015 Uiso d R 1 . . H H11B -0.3889 0.2224 0.4228 0.015 Uiso d R 1 . . H H11C -0.4052 0.2625 0.5649 0.015 Uiso d R 1 . . H H11D -0.2511 0.3264 0.4652 0.015 Uiso d R 1 . . H 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 N1 0.0149(5) 0.0124(5) 0.0124(5) -0.0046(4) -0.0014(4) -0.0011(4) C2 0.0123(5) 0.0132(6) 0.0131(6) -0.0038(4) -0.0029(4) -0.0013(4) N2 0.0200(5) 0.0141(5) 0.0127(5) -0.0077(4) 0.0009(4) -0.0015(4) C21 0.0181(6) 0.0142(6) 0.0122(6) -0.0071(5) -0.0002(5) -0.0019(4) C22 0.0140(6) 0.0124(6) 0.0127(6) -0.0025(5) -0.0025(4) 0.0007(4) O21 0.0260(5) 0.0140(5) 0.0152(5) -0.0062(4) -0.0002(4) -0.0040(3) O22 0.0186(5) 0.0167(5) 0.0161(5) -0.0076(4) 0.0003(4) 0.0004(4) N3 0.0175(5) 0.0124(5) 0.0130(5) -0.0062(4) -0.0015(4) 0.0000(4) C3 0.0224(6) 0.0151(6) 0.0150(6) -0.0091(5) -0.0018(5) 0.0014(5) C4 0.0176(6) 0.0128(6) 0.0148(6) -0.0045(5) -0.0025(5) -0.0019(5) O4 0.0381(6) 0.0148(5) 0.0205(5) -0.0118(4) 0.0027(4) -0.0051(4) C5 0.0150(6) 0.0131(6) 0.0130(6) -0.0043(5) -0.0022(5) -0.0018(4) N5 0.0169(5) 0.0171(5) 0.0141(5) -0.0057(4) -0.0009(4) -0.0017(4) O5 0.0234(5) 0.0213(5) 0.0142(5) -0.0101(4) 0.0023(4) -0.0010(4) C6 0.0118(5) 0.0133(6) 0.0128(6) -0.0033(4) -0.0032(4) -0.0004(4) N6 0.0189(5) 0.0124(5) 0.0135(5) -0.0059(4) -0.0004(4) -0.0009(4) O1 0.0218(5) 0.0229(5) 0.0178(5) -0.0088(4) 0.0026(4) -0.0067(4) N11 0.0136(5) 0.0122(5) 0.0111(5) -0.0054(4) 0.0006(4) -0.0025(4) 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 N1 C2 . 1.329(2) y C2 N3 . 1.385(2) y N3 C4 . 1.398(2) y C4 C5 . 1.456(2) y C5 C6 . 1.447(2) y C6 N1 . 1.344(2) y C2 N2 . 1.329(2) y C4 O4 . 1.224(2) y C5 N5 . 1.342(2) y N5 O5 . 1.287(2) y C6 N6 . 1.315(2) y N2 C21 . 1.4583(16) no N2 H2 . 0.88 no C21 C22 . 1.5304(17) no C21 H21A . 0.99 no C21 H21B . 0.99 no C22 O22 . 1.2485(16) no C22 O21 . 1.2647(16) no N3 C3 . 1.4704(16) no C3 H3A . 0.98 no C3 H3B . 0.98 no C3 H3C . 0.98 no N6 H6A . 0.88 no N6 H6B . 0.88 no O1 H1A . 0.88 no O1 H1B . 0.80 no N11 H11A . 0.98 no N11 H11B . 0.96 no N11 H11C . 0.96 no N11 H11D . 0.98 no