#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010580.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_2010580 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e4 _journal_page_last e5 _publ_section_title ; Hexaaquamagnesium(II) bis[N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)glycinate] dihydrate ; loop_ _publ_author_name "Arranz Mascar\'os, P." 'Cobo Domingo, Justo' 'Godino Salido, M.' "Guti\'errez Valero, M. D." "L\'opez Garz\'on, R." 'Low, John Nicolson' _chemical_formula_moiety '2(C7 H8 N5 O4), H12 Mg O6, 2(H2 O)' _chemical_formula_sum 'C14 H32 Mg N10 O16' _chemical_formula_iupac '[Mg (H2 O)6] (C7 H8 N5 O4)2, 2H2 O1' _chemical_formula_weight 620.81 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.3152(3) _cell_length_b 7.5917(4) _cell_length_c 12.3024(6) _cell_angle_alpha 86.661(3) _cell_angle_beta 73.172(3) _cell_angle_gamma 81.79(3) _cell_volume 647.15(5) _cell_formula_units_Z 1 _cell_measurement_temperature 150.00(10) _exptl_crystal_density_diffrn 1.593 _diffrn_ambient_temperature 150.00(10) 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 Mg1 .5000 .5000 .0000 .01627(17) Uani d S 1 . . Mg N1 .78085(16) .11420(16) -.62695(10) .0188(3) Uani d . 1 . . N C2 .67248(19) .08331(18) -.69121(11) .0168(3) Uani d . 1 . . C N2 .75512(16) -.00192(16) -.78824(10) .0191(3) Uani d . 1 . . N C21 .96153(19) -.05176(19) -.83161(12) .0198(3) Uani d . 1 . . C C22 1.06469(19) .09140(18) -.90801(11) .0180(3) Uani d . 1 . . C O21 1.23336(13) .03862(13) -.96815(8) .0217(2) Uani d . 1 . . O O22 .98289(14) .24691(13) -.90725(9) .0236(2) Uani d . 1 . . O N3 .47488(16) .13152(15) -.66389(9) .0173(3) Uani d . 1 . . N C3 .3669(2) .0914(2) -.74119(12) .0223(3) Uani d . 1 . . C C4 .37696(19) .22715(18) -.56642(11) .0174(3) Uani d . 1 . . C O4 .20384(13) .27875(14) -.54719(8) .0235(2) Uani d . 1 . . O C5 .49109(18) .25797(18) -.49232(11) .0170(3) Uani d . 1 . . C N5 .39075(17) .34517(16) -.39674(9) .0207(3) Uani d . 1 . . N O5 .48429(15) .37789(15) -.32857(8) .0264(3) Uani d . 1 . . O C6 .69615(19) .19867(18) -.52866(11) .0173(3) Uani d . 1 . . C N6 .80611(17) .22707(18) -.46561(10) .0233(3) Uani d . 1 . . N O1W .48312(14) .75553(13) .04960(9) .0209(2) Uani d D 1 . . O O2W .38321(14) .58082(14) -.13439(8) .0207(2) Uani d D 1 . . O O3W .22033(14) .49424(14) .09946(8) .0216(2) Uani d D 1 . . O O4W .04467(15) .55360(15) .32194(9) .0277(3) Uani d D 1 . . O H2 .6810 -.0293 -.8280 .023 Uiso calc R 1 . . H H21A .9865 -.1626 -.8752 .024 Uiso calc R 1 . . H H21B 1.0163 -.0772 -.7667 .024 Uiso calc R 1 . . H H3A .4057 .1605 -.8120 .033 Uiso calc R 1 . . H H3B .2286 .1228 -.7053 .033 Uiso calc R 1 . . H H3C .3944 -.0359 -.7579 .033 Uiso calc R 1 . . H H6A .9308 .1911 -.4884 .028 Uiso calc R 1 . . H H6B .7551 .2821 -.4006 .028 Uiso calc R 1 . . H H1W1 .3901(17) .8291(18) .0481(14) .025 Uiso d D 1 . . H H2W1 .5794(16) .807(2) .0271(14) .025 Uiso d D 1 . . H H1W2 .2740(12) .636(2) -.1242(14) .025 Uiso d D 1 . . H H2W2 .403(2) .5187(19) -.1901(10) .025 Uiso d D 1 . . H H1W3 .176(2) .518(2) .1669(6) .026 Uiso d D 1 . . H H2W3 .152(2) .4240(18) .0882(15) .026 Uiso d D 1 . . H H1W4 .079(3) .4754(19) .3635(13) .033 Uiso d D 1 . . H H2W4 -.0682(11) .594(2) .3509(15) .033 Uiso d D 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 Mg1 .0169(3) .0143(3) .0163(3) -.0011(2) -.0030(2) -.0006(2) N1 .0168(5) .0218(6) .0175(6) -.0029(5) -.0044(5) -.0010(5) C2 .0183(7) .0149(6) .0172(6) -.0046(5) -.0048(5) .0027(5) N2 .0178(6) .0231(6) .0168(6) -.0031(5) -.0047(5) -.0032(5) C21 .0189(7) .0182(7) .0204(7) .0004(5) -.0033(5) -.0025(5) C22 .0179(6) .0186(7) .0193(6) -.0007(6) -.0080(5) -.0051(5) O21 .0166(5) .0210(5) .0262(5) -.0023(4) -.0038(4) -.0020(4) O22 .0191(5) .0176(5) .0328(6) .0005(4) -.0063(4) -.0024(4) N3 .0163(6) .0203(6) .0161(6) -.0042(5) -.0050(5) -.0003(5) C3 .0212(7) .0287(8) .0201(7) -.0055(6) -.0092(6) -.0016(6) C4 .0165(6) .0172(7) .0170(6) -.0040(5) -.0022(5) .0029(5) O4 .0148(5) .0310(6) .0233(5) -.0006(4) -.0042(4) -.0022(4) C5 .0165(6) .0166(7) .0168(6) -.0037(5) -.0024(5) .0006(5) N5 .0219(6) .0221(6) .0176(6) -.0033(5) -.0048(5) -.0009(5) O5 .0265(5) .0340(6) .0199(5) -.0031(5) -.0073(4) -.0077(4) C6 .0173(6) .0178(7) .0167(6) -.0047(5) -.0041(5) .0021(5) N6 .0163(6) .0331(7) .0207(6) -.0037(5) -.0043(5) -.0052(5) O1W .0178(5) .0161(5) .0271(5) -.0009(4) -.0040(4) -.0016(4) O2W .0202(5) .0221(5) .0183(5) .0034(4) -.0057(4) -.0031(4) O3W .0196(5) .0251(6) .0185(5) -.0060(4) -.0005(4) -.0046(4) O4W .0245(5) .0334(6) .0205(5) .0015(5) -.0015(4) -.0017(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 Mg1 O1W . 2.0437(10) no Mg1 O1W 2_665 2.0437(10) no Mg1 O3W . 2.0626(10) no Mg1 O3W 2_665 2.0626(10) no Mg1 O2W 2_665 2.0952(10) no Mg1 O2W . 2.0952(10) no N1 C2 . 1.3213(18) no N1 C6 . 1.3418(18) no C2 N2 . 1.3302(18) no C2 N3 . 1.3850(17) no N2 C21 . 1.4497(17) no C21 C22 . 1.529(2) no C22 O22 . 1.2442(17) no C22 O21 . 1.2630(16) no N3 C4 . 1.3905(18) no N3 C3 . 1.4694(18) no C4 O4 . 1.2283(16) no C4 C5 . 1.4506(19) no C5 N5 . 1.3461(18) no C5 C6 . 1.4474(18) no N5 O5 . 1.2799(16) no C6 N6 . 1.3135(18) no _cod_database_code 2010580