#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012393.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_2012393 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1431 _journal_page_last 1433 _publ_section_title ; Bis(melaminium) sulfate dihydrate ; loop_ _publ_author_name 'Janczak, Jan' "Perp\'etuo, Genivaldo Julio" _chemical_name_common ; melaminium sulfate dihydrate ; _chemical_formula_moiety '2C3 N6 H7 1+, O4 S 2-, 2H2 O' _chemical_formula_sum 'C6 H18 N12 O6 S' _chemical_formula_weight 386.38 _chemical_melting_point 'dehydratated' _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 6.4460(10) _cell_length_b 10.457(2) _cell_length_c 12.363(2) _cell_angle_alpha 104.28(3) _cell_angle_beta 92.16(3) _cell_angle_gamma 103.81(3) _cell_volume 780.1(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.645 _exptl_crystal_density_meas 1.64 _diffrn_ambient_temperature 293(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 S1 .21170(7) .38725(4) .69248(4) .03255(13) Uani d . 1 . . S O1 .44704(16) .44153(10) .69965(9) .0403(3) Uani d . 1 . . O O2 .12374(17) .48260(10) .77657(10) .0476(3) Uani d . 1 . . O O3 .12008(18) .37855(12) .58061(9) .0548(4) Uani d . 1 . . O O4 .16017(18) .25437(10) .71531(11) .0593(4) Uani d . 1 . . O O5 .7175(2) .35411(12) .82402(11) .0451(4) Uani d . 1 . . O H1O5 .629(3) .3757(18) .7850(15) .068 Uiso d . 1 . . H H2O5 .866(3) .3857(16) .8021(14) .068 Uiso d . 1 . . H O6 .7714(3) .59270(12) 1.01020(12) .0599(4) Uani d . 1 . . O H1O6 .773(4) .5791(19) 1.0734(16) .090 Uiso d D 1 . . H H2O6 .749(3) .514(2) .9599(15) .090 Uiso d D 1 . . H N1 .5995(2) .66880(13) .62096(12) .0322(4) Uani d . 1 . . N H1 .549(2) .5906(14) .6361(12) .039 Uiso d . 1 . . H N2 .5267(2) .83638(12) .54054(11) .0317(3) Uani d . 1 . . N N3 .8652(2) .87297(12) .64766(11) .0326(3) Uani d . 1 . . N N4 .2755(2) .63248(15) .52194(13) .0414(4) Uani d . 1 . . N H4A .189(3) .6592(15) .4838(14) .050 Uiso d . 1 . . H H4B .243(3) .5570(15) .5388(13) .050 Uiso d . 1 . . H N5 .7832(2) 1.03726(14) .57482(13) .0404(4) Uani d . 1 . . N H5A .699(3) 1.0672(15) .5384(13) .049 Uiso d . 1 . . H H5B .906(3) 1.0910(16) .6066(14) .049 Uiso d . 1 . . H N6 .9257(2) .70024(15) .71840(14) .0424(4) Uani d . 1 . . N H6A 1.050(3) .7490(16) .7464(14) .051 Uiso d . 1 . . H H6B .885(3) .6208(15) .7249(13) .051 Uiso d . 1 . . H C1 .4663(3) .71463(15) .55992(13) .0293(4) Uani d . 1 . . C C2 .7231(3) .91238(15) .58727(13) .0310(4) Uani d . 1 . . C C3 .7994(3) .74802(15) .66126(14) .0303(4) Uani d . 1 . . C N21 .6162(2) .09033(12) .84907(12) .0332(4) Uani d . 1 . . N H21 .651(2) .1740(14) .8389(12) .040 Uiso d . 1 . . H N22 .7150(2) -.07001(12) .92907(11) .0308(3) Uani d . 1 . . N N23 .3810(2) -.12836(11) .81335(11) .0316(3) Uani d . 1 . . N N24 .9379(2) .14420(14) .95689(14) .0467(5) Uani d . 1 . . N H24A 1.030(3) .1197(16) .9962(14) .056 Uiso d . 1 . . H H24B .967(3) .2240(17) .9475(14) .056 Uiso d . 1 . . H N25 .4806(2) -.27988(13) .89529(13) .0392(4) Uani d . 1 . . N H25A .364(3) -.3409(15) .8603(13) .047 Uiso d . 1 . . H H25B .572(3) -.2999(15) .9357(14) .047 Uiso d . 1 . . H N26 .2964(2) .03710(15) .74129(14) .0459(5) Uani d . 1 . . N H26A .168(3) -.0188(16) .7152(14) .055 Uiso d . 1 . . H H26B .324(3) .1217(16) .7365(13) .055 Uiso d . 1 . . H C21 .7580(3) .05396(15) .91172(14) .0318(4) Uani d . 1 . . C C22 .5273(3) -.15634(15) .87787(13) .0276(4) Uani d . 1 . . C C23 .4282(3) -.00133(15) .80160(14) .0308(4) 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 S1 .0289(3) .0277(2) .0413(3) .00417(19) -.0010(2) .0131(2) O1 .0244(7) .0419(7) .0571(8) .0036(5) .0003(6) .0226(6) O2 .0404(8) .0362(6) .0590(8) .0106(6) .0136(7) -.0023(6) O3 .0442(8) .0775(9) .0375(8) .0030(7) -.0112(7) .0202(7) O4 .0463(8) .0350(7) .1060(11) .0061(6) .0023(8) .0406(7) O5 .0316(8) .0473(7) .0645(10) .0093(6) .0051(7) .0304(7) O6 .0806(10) .0453(8) .0490(9) .0049(8) -.0047(9) .0165(7) N1 .0290(9) .0273(8) .0420(9) .0049(7) .0018(7) .0147(7) N2 .0275(8) .0272(7) .0391(9) .0040(6) -.0034(7) .0103(7) N3 .0298(8) .0263(7) .0427(9) .0062(6) -.0005(7) .0125(7) N4 .0317(10) .0381(9) .0545(11) .0013(8) -.0057(8) .0212(8) N5 .0310(10) .0306(9) .0605(12) .0031(7) -.0108(8) .0203(8) N6 .0347(10) .0369(9) .0602(12) .0068(8) -.0053(9) .0248(9) C1 .0255(10) .0292(9) .0322(11) .0047(8) .0029(8) .0088(8) C2 .0302(11) .0312(10) .0335(11) .0076(8) .0066(9) .0118(8) C3 .0268(10) .0311(9) .0350(11) .0078(8) .0057(9) .0114(8) N21 .0316(9) .0229(7) .0444(10) .0036(7) -.0031(7) .0121(7) N22 .0298(8) .0229(7) .0383(9) .0039(6) -.0039(7) .0092(6) N23 .0305(8) .0243(7) .0395(9) .0055(6) -.0045(7) .0099(7) N24 .0362(10) .0321(9) .0677(12) -.0033(8) -.0168(9) .0205(9) N25 .0369(10) .0269(9) .0498(12) .0016(7) -.0112(8) .0118(8) N26 .0361(10) .0301(9) .0702(12) .0035(7) -.0155(9) .0185(9) C21 .0284(10) .0282(9) .0378(11) .0060(8) .0019(9) .0086(8) C22 .0291(10) .0237(9) .0290(10) .0071(8) .0050(8) .0046(8) C23 .0286(10) .0292(9) .0347(11) .0081(8) .0015(9) .0081(8) 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 S1 O4 . 1.4500(10) y S1 O3 . 1.4560(10) y S1 O1 . 1.4780(10) y S1 O2 . 1.4830(10) y O5 H1O5 . .839(18) ? O5 H2O5 . 1.006(18) ? O6 H1O6 . .828(19) ? O6 H2O6 . .878(19) ? N1 C3 . 1.354(2) y N1 C1 . 1.365(2) y N1 H1 . .873(14) ? N2 C1 . 1.323(2) y N2 C2 . 1.344(2) y N3 C3 . 1.328(2) y N3 C2 . 1.359(2) y N4 C1 . 1.313(2) y N4 H4A . .856(16) ? N4 H4B . .846(15) ? N5 C2 . 1.320(2) y N5 H5A . .855(16) ? N5 H5B . .869(16) ? N6 C3 . 1.318(2) y N6 H6A . .849(16) ? N6 H6B . .834(15) ? N21 C21 . 1.356(2) y N21 C23 . 1.359(2) y N21 H21 . .891(13) ? N22 C21 . 1.332(2) y N22 C22 . 1.348(2) y N23 C23 . 1.336(2) y N23 C22 . 1.342(2) y N24 C21 . 1.310(2) y N24 H24A . .878(17) ? N24 H24B . .848(16) ? N25 C22 . 1.328(2) y N25 H25A . .879(15) ? N25 H25B . .853(16) ? N26 C23 . 1.305(2) y N26 H26A . .885(17) ? N26 H26B . .877(16) ? _cod_database_code 2012393