data_2013794
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  o211
_journal_page_last  o214
_publ_section_title
;
Melaminium maleate monohydrate
;
loop_
_publ_author_name
  'Janczak, Jan'
  'Perp\'etuo, Genivaldo Julio'
_chemical_name_common  'melaminium maleate monohydrate'
_chemical_formula_moiety  'C3 H7 N6 + , C4 H3 O4 - , H2 O'
_chemical_formula_sum  'C7 H12 N6 O5'
_chemical_formula_iupac  'C3 H7 N6 + , C4 H3 O4 - , H2 O'
_chemical_formula_weight  260.23
_symmetry_cell_setting  'monoclinic'
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  3.6720(7)
_cell_length_b  10.417(2)
_cell_length_c  28.749(6)
_cell_angle_alpha  90.00
_cell_angle_beta  90.89(3)
_cell_angle_gamma  90.00
_cell_volume  1099.6(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.572
_exptl_crystal_density_meas  1.57
_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 0.7167(3) 0.66873(11) 0.01353(4) 0.0298(3) Uani d . 1 . . N
  C1 0.7944(4) 0.60708(15) 0.05300(5) 0.0275(4) Uani d . 1 . . C
  N2 0.9703(3) 0.66584(11) 0.08883(4) 0.0308(3) Uani d . 1 . . N
  H2 1.0213 0.6242 0.1139 0.037 Uiso calc R 1 . . H
  C2 1.0660(4) 0.79186(15) 0.08471(5) 0.0291(4) Uani d . 1 . . C
  N3 0.9966(3) 0.85908(11) 0.04697(4) 0.0308(3) Uani d . 1 . . N
  C3 0.8306(4) 0.79256(14) 0.01146(5) 0.0290(4) Uani d . 1 . . C
  N4 0.7028(3) 0.48616(11) 0.05846(4) 0.0380(4) Uani d . 1 . . N
  H4A 0.5913 0.4458 0.0364 0.046 Uiso calc R 1 . . H
  H4B 0.7545 0.4473 0.0841 0.046 Uiso calc R 1 . . H
  N5 1.2377(3) 0.84174(11) 0.12145(3) 0.0379(3) Uani d . 1 . . N
  H5A 1.3073 0.9205 0.1210 0.045 Uiso calc R 1 . . H
  H5B 1.2792 0.7952 0.1457 0.045 Uiso calc R 1 . . H
  N6 0.7751(3) 0.85359(11) -0.02790(4) 0.0440(4) Uani d . 1 . . N
  H6A 0.6706 0.8150 -0.0509 0.053 Uiso calc R 1 . . H
  H6B 0.8432 0.9322 -0.0307 0.053 Uiso calc R 1 . . H
  O1 0.9014(3) 0.18436(10) 0.21759(4) 0.0525(4) Uani d D 1 . . O
  H1 1.023(4) 0.1884(15) 0.2479(4) 0.074 Uiso d D 1 . . H
  O2 0.6711(3) 0.05691(10) 0.16421(3) 0.0513(3) Uani d . 1 . . O
  C4 0.8203(4) 0.07081(15) 0.20180(5) 0.0355(4) Uani d . 1 . . C
  C5 0.9049(4) -0.04318(15) 0.23110(4) 0.0368(4) Uani d . 1 . . C
  H5 0.8435 -0.1213 0.2175 0.044 Uiso calc R 1 . . H
  C6 1.0521(4) -0.05270(15) 0.27318(4) 0.0376(4) Uani d . 1 . . C
  H6 1.0821 -0.1366 0.2836 0.045 Uiso calc R 1 . . H
  C7 1.1787(4) 0.04667(16) 0.30701(5) 0.0351(4) Uani d . 1 . . C
  O3 1.1498(3) 0.16488(10) 0.29763(3) 0.0500(3) Uani d . 1 . . O
  O4 1.3152(3) 0.00634(10) 0.34402(3) 0.0510(3) Uani d . 1 . . O
  O5 0.4745(4) 0.27267(12) 0.11343(3) 0.0549(4) Uani d . 1 . . O
  H1O5 0.333(5) 0.3168(17) 0.1275(6) 0.082 Uiso d . 1 . . H
  H2O5 0.557(5) 0.2011(17) 0.1302(6) 0.082 Uiso 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 0.0370(8) 0.0251(7) 0.0270(6) -0.0039(6) -0.0048(6) 0.0008(6)
  C1 0.0294(9) 0.0275(9) 0.0255(8) 0.0002(8) -0.0010(7) -0.0041(8)
  N2 0.0399(8) 0.0245(8) 0.0279(6) -0.0015(7) -0.0067(6) 0.0004(6)
  C2 0.0283(10) 0.0287(9) 0.0301(8) 0.0013(8) -0.0023(7) -0.0069(8)
  N3 0.0357(8) 0.0286(7) 0.0280(6) -0.0036(6) -0.0047(6) -0.0005(6)
  C3 0.0314(10) 0.0304(9) 0.0253(8) -0.0018(8) -0.0001(7) -0.0001(8)
  N4 0.0551(10) 0.0287(8) 0.0297(7) -0.0044(7) -0.0126(7) 0.0032(6)
  N5 0.0506(9) 0.0328(8) 0.0299(6) -0.0068(7) -0.0114(6) -0.0034(6)
  N6 0.0639(10) 0.0325(8) 0.0350(7) -0.0156(7) -0.0155(7) 0.0053(7)
  O1 0.0813(9) 0.0267(7) 0.0488(6) -0.0024(7) -0.0230(7) 0.0012(6)
  O2 0.0701(8) 0.0403(7) 0.0427(6) -0.0009(7) -0.0198(6) -0.0008(6)
  C4 0.0353(10) 0.0344(10) 0.0366(9) 0.0002(8) -0.0050(8) -0.0036(8)
  C5 0.0438(11) 0.0275(9) 0.0389(9) -0.0033(8) -0.0064(8) -0.0027(8)
  C6 0.0471(11) 0.0277(9) 0.0379(8) 0.0009(9) -0.0058(8) -0.0007(8)
  C7 0.0364(11) 0.0373(11) 0.0316(9) -0.0004(9) -0.0021(8) -0.0019(8)
  O3 0.0729(9) 0.0317(7) 0.0448(6) -0.0043(7) -0.0160(6) -0.0039(6)
  O4 0.0704(8) 0.0419(7) 0.0401(6) -0.0004(6) -0.0188(6) -0.0031(6)
  O5 0.0870(12) 0.0430(8) 0.0345(7) 0.0081(7) -0.0059(7) 0.0056(6)
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 . 1.3311(16) ?
  N1 C3 . 1.3577(17) ?
  C1 N4 . 1.3138(16) ?
  C1 N2 . 1.3537(16) ?
  N2 C2 . 1.3646(17) ?
  N2 H2 . 0.8600 ?
  C2 N3 . 1.3130(16) ?
  C2 N5 . 1.3273(15) ?
  N3 C3 . 1.3691(16) ?
  C3 N6 . 1.3112(15) ?
  N4 H4A . 0.8600 ?
  N4 H4B . 0.8600 ?
  N5 H5A . 0.8600 ?
  N5 H5B . 0.8600 ?
  N6 H6A . 0.8600 ?
  N6 H6B . 0.8600 ?
  O1 C4 . 1.2999(17) y
  O1 H1 . 0.974(9) ?
  O2 C4 . 1.2126(15) y
  C4 C5 . 1.4860(19) y
  C5 C6 . 1.3209(16) y
  C5 H5 . 0.9300 ?
  C6 C7 . 1.4899(18) y
  C6 H6 . 0.9300 ?
  C7 O4 . 1.2422(15) y
  C7 O3 . 1.2648(17) y
  O5 H1O5 . 0.807(18) ?
  O5 H2O5 . 0.936(17) ?