#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012497.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_2012497
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o112
_journal_page_last  o114
_publ_section_title
;
Melaminium acetate monohydrate acetic acid solvate
;
loop_
_publ_author_name
  "Perp\'etuo, Genivaldo Julio"
  'Janczak, Jan'
_chemical_name_common
;
melaminium acetate hydrate acetic acid solvate
;
_chemical_formula_moiety  'C3 H7 N6 + , C2 H3 O2 - , H2 O , C2 H4 O2'
_chemical_formula_sum  'C7 H16 N6 O5'
_chemical_formula_iupac  'C3 H7 N6 + , C2 H3 O2 - , H2 O , C2 H4 O2'
_chemical_formula_weight  264.26
_chemical_melting_point  'decomposition'
_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  6.8590(10)
_cell_length_b  12.427(2)
_cell_length_c  15.307(3)
_cell_angle_alpha  92.31(3)
_cell_angle_beta  95.87(3)
_cell_angle_gamma  103.36(3)
_cell_volume  1260.0(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.393
_exptl_crystal_density_meas  1.39
_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
  N1  .7302(2)  .73967(13)  .07260(10)  .0383(4) Uani d . 1 . . N
  C1  .7510(3)  .74024(16)  -.01294(13)  .0390(5) Uani d . 1 . . C
  N2  .7618(2)  .83469(12)  -.05616(10)  .0395(4) Uani d . 1 . . N
  H2  .7757  .8342  -.1114  .047 Uiso calc R 1 . . H
  C2  .7506(3)  .92940(16)  -.01208(13)  .0391(5) Uani d . 1 . . C
  N3  .7294(2)  .93343(12)  .07279(10)  .0399(4) Uani d . 1 . . N
  C3  .7167(3)  .83667(16)  .11264(12)  .0400(5) Uani d . 1 . . C
  N4  .7604(2)  .64910(13)  -.05881(10)  .0472(4) Uani d . 1 . . N
  H4NA  .7531  .5881  -.0334  .057 Uiso calc R 1 . . H
  H4NB  .7739  .6510  -.1140  .057 Uiso calc R 1 . . H
  N5  .7608(2) 1.01746(13)  -.05790(11)  .0517(5) Uani d . 1 . . N
  H5NA  .7537 1.0793  -.0327  .062 Uiso calc R 1 . . H
  H5NB  .7746 1.0132  -.1131  .062 Uiso calc R 1 . . H
  N6  .6870(2)  .83755(13)  .19614(10)  .0515(5) Uani d . 1 . . N
  H6NA  .6767  .7778  .2236  .062 Uiso calc R 1 . . H
  H6NB  .6778  .8978  .2233  .062 Uiso calc R 1 . . H
  N7  .7479(2)  .43301(12)  .02400(9)  .0363(4) Uani d . 1 . . N
  C4  .7303(3)  .43256(15)  .10949(12)  .0395(5) Uani d . 1 . . C
  N8  .7258(2)  .33975(12)  .15358(10)  .0420(4) Uani d . 1 . . N
  H8  .7183  .3415  .2093  .050 Uiso calc R 1 . . H
  C5  .7333(3)  .24469(16)  .10974(12)  .0398(5) Uani d . 1 . . C
  N9  .7468(2)  .23932(12)  .02295(10)  .0370(4) Uani d . 1 . . N
  C6  .7577(3)  .33557(16)  -.01601(12)  .0376(5) Uani d . 1 . . C
  N10  .7144(3)  .52247(13)  .15485(10)  .0538(5) Uani d . 1 . . N
  H10N  .7153  .5827  .1289  .065 Uiso calc R 1 . . H
  H11N  .7031  .5207  .2102  .065 Uiso calc R 1 . . H
  N11  .7217(2)  .15435(13)  .15410(10)  .0469(5) Uani d . 1 . . N
  H12N  .7229  .0924  .1272  .056 Uiso calc R 1 . . H
  H13N  .7131  .1577  .2098  .056 Uiso calc R 1 . . H
  N12  .7821(2)  .33424(13)  -.10091(9)  .0486(5) Uani d . 1 . . N
  H14N  .7901  .2739  -.1283  .058 Uiso calc R 1 . . H
  H15N  .7898  .3937  -.1285  .058 Uiso calc R 1 . . H
  O11  .2293(2)  .14468(11)  .23549(9)  .0601(4) Uani d . 1 . . O
  O12  .2431(3)  .32386(12)  .23777(10)  .0740(5) Uani d . 1 . . O
  C12  .2128(4)  .23704(18)  .37108(13)  .0604(6) Uani d . 1 . . C
  H12A  .2037  .3094  .3920  .091 Uiso calc R 1 . . H
  H12B  .3307  .2197  .4009  .091 Uiso calc R 1 . . H
  H12C  .0949  .1832  .3826  .091 Uiso calc R 1 . . H
  C11  .2267(4)  .23530(19)  .27535(14)  .0533(6) Uani d . 1 . . C
  O21  .1982(2)  -.12903(12)  .21138(9)  .0630(5) Uani d . 1 . . O
  O22  .1663(3)  -.02558(13)  .32902(10)  .0701(5) Uani d D 1 . . O
  H222  .193(4)  .0254(18)  .2955(15)  .105 Uiso d D 1 . . H
  C21  .1693(3)  -.12000(18)  .28757(14)  .0494(6) Uani d . 1 . . C
  C22  .1230(4)  -.21590(18)  .34284(14)  .0704(7) Uani d . 1 . . C
  H22A  .0044  -.2684  .3159  .106 Uiso calc R 1 . . H
  H22B  .0999  -.1908  .4002  .106 Uiso calc R 1 . . H
  H22C  .2347  -.2506  .3482  .106 Uiso calc R 1 . . H
  O31  .7270(2)  .31449(12)  .33567(9)  .0583(4) Uani d . 1 . . O
  O32  .7976(2)  .49755(12)  .34265(9)  .0603(4) Uani d . 1 . . O
  C32  .7335(4)  .4099(2)  .47417(13)  .0736(8) Uani d . 1 . . C
  H32A  .6244  .3506  .4863  .110 Uiso calc R 1 . . H
  H32B  .7074  .4796  .4922  .110 Uiso calc R 1 . . H
  H32C  .8569  .4020  .5060  .110 Uiso calc R 1 . . H
  C31  .7519(3)  .40599(19)  .37780(14)  .0516(6) Uani d . 1 . . C
  O41  .6790(3)  .04125(12)  .30406(9)  .0705(5) Uani d . 1 . . O
  O42  .6978(3)  .14033(13)  .42910(10)  .0705(5) Uani d . 1 . . O
  H421  .724(4)  .192(2)  .4006(17)  .106 Uiso d . 1 . . H
  C41  .6890(4)  .04655(19)  .38352(15)  .0544(6) Uani d . 1 . . C
  C42  .6989(4)  -.04788(19)  .43843(14)  .0727(8) Uani d . 1 . . C
  H42A  .7579  -.0993  .4081  .109 Uiso calc R 1 . . H
  H42B  .5653  -.0845  .4495  .109 Uiso calc R 1 . . H
  H42C  .7800  -.0211  .4933  .109 Uiso calc R 1 . . H
  O1W  .5787(3)  .66472(14)  .31972(14)  .0789(5) Uani d D 1 . . O
  H1W1  .609(4)  .614(2)  .3467(18)  .118 Uiso d D 1 . . H
  H2W1  .460(2)  .639(2)  .312(2)  .118 Uiso d D 1 . . H
  O2W  .1872(3)  .52752(13)  .26407(14)  .0756(5) Uani d D 1 . . O
  H1W2  .207(4)  .4646(16)  .2660(18)  .113 Uiso d D 1 . . H
  H2W2  .082(3)  .517(2)  .2843(19)  .113 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
  N1  .0425(10)  .0321(10)  .0426(9)  .0136(8)  .0045(8)  .0023(8)
  C1  .0422(13)  .0289(11)  .0481(12)  .0145(10)  .0022(10)  .0022(9)
  N2  .0552(11)  .0284(9)  .0368(9)  .0127(8)  .0081(8)  .0001(7)
  C2  .0481(13)  .0244(11)  .0456(11)  .0108(10)  .0030(10)  .0039(9)
  N3  .0498(11)  .0257(9)  .0468(10)  .0132(8)  .0086(8)  .0009(8)
  C3  .0480(13)  .0320(12)  .0417(11)  .0115(10)  .0084(10)  .0030(9)
  N4  .0660(12)  .0377(10)  .0401(9)  .0178(9)  .0025(9)  .0041(8)
  N5  .0683(13)  .0382(11)  .0524(11)  .0193(10)  .0096(10)  .0002(9)
  N6  .0778(14)  .0326(10)  .0480(10)  .0188(10)  .0112(10)  .0034(8)
  N7  .0467(11)  .0259(9)  .0364(9)  .0088(8)  .0044(8)  .0019(7)
  C4  .0523(14)  .0282(11)  .0377(11)  .0118(10)  .0005(10)  -.0038(9)
  N8  .0624(12)  .0279(9)  .0354(9)  .0116(9)  .0020(9)  .0003(7)
  C5  .0477(13)  .0316(12)  .0404(11)  .0097(10)  .0052(10)  .0035(9)
  N9  .0486(11)  .0210(9)  .0428(9)  .0095(8)  .0083(8)  .0042(7)
  C6  .0442(13)  .0311(11)  .0369(10)  .0098(10)  .0016(10)  .0004(9)
  N10  .0857(14)  .0334(10)  .0453(10)  .0195(10)  .0089(10)  .0036(8)
  N11  .0757(13)  .0290(9)  .0371(9)  .0152(9)  .0040(9)  .0036(8)
  N12  .0790(14)  .0337(10)  .0365(9)  .0172(10)  .0133(9)  .0023(8)
  O11  .0890(12)  .0428(9)  .0515(9)  .0210(9)  .0096(9)  .0019(8)
  O12  .1318(15)  .0412(9)  .0580(10)  .0334(10)  .0206(10)  .0113(8)
  C12  .0780(17)  .0528(15)  .0533(14)  .0205(14)  .0094(13)  .0042(12)
  C11  .0709(17)  .0421(14)  .0503(13)  .0189(12)  .0100(12)  .0014(11)
  O21  .0918(13)  .0504(10)  .0501(9)  .0229(9)  .0114(9)  -.0010(8)
  O22  .1105(14)  .0511(11)  .0513(10)  .0230(11)  .0130(10)  .0031(8)
  C21  .0632(16)  .0411(13)  .0447(12)  .0184(12)  -.0015(12)  -.0023(10)
  C22  .103(2)  .0556(15)  .0556(14)  .0239(15)  .0103(14)  .0035(12)
  O31  .0830(12)  .0458(9)  .0453(8)  .0139(9)  .0073(8)  -.0009(8)
  O32  .0874(12)  .0443(9)  .0511(9)  .0192(9)  .0079(8)  .0033(8)
  C32  .098(2)  .0642(17)  .0515(15)  .0017(15)  .0193(14)  -.0027(13)
  C31  .0599(16)  .0484(15)  .0469(13)  .0139(12)  .0065(12)  .0012(11)
  O41  .1204(15)  .0510(10)  .0458(9)  .0315(10)  .0088(10)  .0066(8)
  O42  .1133(15)  .0493(11)  .0466(9)  .0133(11)  .0109(10)  .0050(8)
  C41  .0654(16)  .0465(15)  .0518(14)  .0119(13)  .0113(12)  .0043(12)
  C42  .108(2)  .0598(16)  .0559(14)  .0281(16)  .0170(15)  .0101(13)
  O1W  .0855(13)  .0611(12)  .0975(14)  .0249(11)  .0231(13)  .0166(10)
  O2W  .0815(14)  .0488(11)  .1016(14)  .0178(10)  .0233(11)  .0169(11)
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 C1 . 1.332(2) no
  N1 C3 . 1.357(2) no
  C1 N4 . 1.326(2) no
  C1 N2 . 1.361(2) no
  N2 C2 . 1.354(2) no
  N2 H2 .  .8600 ?
  C2 N5 . 1.316(2) no
  C2 N3 . 1.322(2) no
  N3 C3 . 1.359(2) no
  C3 N6 . 1.315(2) no
  N4 H4NA .  .8600 ?
  N4 H4NB .  .8600 ?
  N5 H5NA .  .8600 ?
  N5 H5NB .  .8600 ?
  N6 H6NA .  .8600 ?
  N6 H6NB .  .8600 ?
  N7 C4 . 1.326(2) no
  N7 C6 . 1.354(2) no
  C4 N10 . 1.324(2) no
  C4 N8 . 1.355(2) no
  N8 C5 . 1.349(2) no
  N8 H8 .  .8600 ?
  C5 N11 . 1.326(2) no
  C5 N9 . 1.341(2) no
  N9 C6 . 1.348(2) no
  C6 N12 . 1.327(2) no
  N10 H10N .  .8600 ?
  N10 H11N .  .8600 ?
  N11 H12N .  .8600 ?
  N11 H13N .  .8600 ?
  N12 H14N .  .8600 ?
  N12 H15N .  .8600 ?
  O11 C11 . 1.264(2) y
  O12 C11 . 1.250(2) y
  C12 C11 . 1.478(3) y
  C12 H12A .  .9600 ?
  C12 H12B .  .9600 ?
  C12 H12C .  .9600 ?
  O21 C21 . 1.208(2) y
  O22 C21 . 1.317(2) y
  O22 H222 .  .831(16) ?
  C21 C22 . 1.483(3) y
  C22 H22A .  .9600 ?
  C22 H22B .  .9600 ?
  C22 H22C .  .9600 ?
  O31 C31 . 1.252(2) y
  O32 C31 . 1.266(2) y
  C32 C31 . 1.493(3) y
  C32 H32A .  .9600 ?
  C32 H32B .  .9600 ?
  C32 H32C .  .9600 ?
  O41 C41 . 1.209(2) y
  O42 C41 . 1.320(3) y
  O42 H421 .  .79(3) ?
  C41 C42 . 1.481(3) y
  C42 H42A .  .9600 ?
  C42 H42B .  .9600 ?
  C42 H42C .  .9600 ?
  O1W H1W1 .  .823(16) ?
  O1W H2W1 .  .798(16) ?
  O2W H1W2 .  .825(16) ?
  O2W H2W2 .  .798(16) ?