#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012768.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_2012768
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o339
_journal_page_last  o341
_publ_section_title
;
Melaminium glutarate monohydrate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Janczak, Jan'
  'Perp\'etuo, Genivaldo Julio'
_chemical_name_common
;
melaminium glutarate monohydrate
;
_chemical_formula_moiety  'C3 H7 N6 + , C5 H7 O4 - , H2 O'
_chemical_formula_sum  'C8 H16 N6 O5'
_chemical_formula_iupac  'C3 H7 N6 + , C5 H7 O4 - , H2 O'
_chemical_formula_weight  276.27
_chemical_melting_point  'dehydrated'
_symmetry_cell_setting  'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  4.5390(10)
_cell_length_b  28.544(6)
_cell_length_c  9.863(2)
_cell_angle_alpha  90
_cell_angle_beta  97.57(3)
_cell_angle_gamma  90
_cell_volume  1266.7(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.449
_exptl_crystal_density_meas  1.444
_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 0.3304(2) 0.48729(3) 0.14798(10) 0.0362(3) Uani d . 1 . . N
  N2 0.7210(2) 0.48827(3) 0.33912(10) 0.0372(3) Uani d . 1 . . N
  N3 0.4139(2) 0.55352(4) 0.28920(11) 0.0394(3) Uani d . 1 . . N
  H3 0.364(3) 0.5831(5) 0.3114(13) 0.047 Uiso d . 1 . . H
  C1 0.5606(3) 0.46749(4) 0.22968(12) 0.0359(3) Uani d . 1 . . C
  C2 0.6430(3) 0.53172(4) 0.36590(12) 0.0355(3) Uani d . 1 . . C
  C3 0.2611(3) 0.53069(4) 0.17996(12) 0.0356(3) Uani d . 1 . . C
  N4 0.6369(3) 0.42445(4) 0.20079(12) 0.0464(3) Uani d . 1 . . N
  H41 0.538(3) 0.4089(4) 0.1233(13) 0.056 Uiso d . 1 . . H
  H42 0.793(3) 0.4105(5) 0.2586(13) 0.056 Uiso d . 1 . . H
  N5 0.7921(3) 0.55529(4) 0.46793(12) 0.0477(3) Uani d . 1 . . N
  H51 0.930(3) 0.5404(5) 0.5198(14) 0.057 Uiso d . 1 . . H
  H52 0.743(3) 0.5834(5) 0.4846(14) 0.057 Uiso d . 1 . . H
  N6 0.0379(3) 0.55329(4) 0.10906(12) 0.0448(3) Uani d . 1 . . N
  H61 -0.052(3) 0.5403(4) 0.0303(14) 0.054 Uiso d . 1 . . H
  H62 0.012(3) 0.5823(5) 0.1306(13) 0.054 Uiso d . 1 . . H
  O1 1.0579(2) 0.84827(3) 0.68347(10) 0.0539(3) Uani d . 1 . . O
  O2 1.3274(2) 0.85847(3) 0.88434(10) 0.0564(3) Uani d . 1 . . O
  O3 0.8772(2) 0.63348(3) 0.64853(10) 0.0611(3) Uani d . 1 . . O
  O4 0.5275(2) 0.68672(3) 0.60591(11) 0.0635(3) Uani d . 1 . . O
  H4 0.443(4) 0.6680(6) 0.5261(18) 0.095 Uiso d . 1 . . H
  C4 1.1598(3) 0.83364(4) 0.80016(14) 0.0411(3) Uani d . 1 . . C
  C5 1.0881(3) 0.78512(4) 0.84331(13) 0.0487(4) Uani d . 1 . . C
  H5A 0.9546 0.7875 0.9121 0.058 Uiso calc R 1 . . H
  H5B 1.2702 0.7707 0.8864 0.058 Uiso calc R 1 . . H
  C6 0.9484(3) 0.75291(4) 0.73177(13) 0.0447(3) Uani d . 1 . . C
  H6A 1.0730 0.7518 0.6591 0.054 Uiso calc R 1 . . H
  H6B 0.7564 0.7654 0.6937 0.054 Uiso calc R 1 . . H
  C7 0.9081(3) 0.70353(4) 0.78398(13) 0.0445(3) Uani d . 1 . . C
  H7A 1.1000 0.6914 0.8234 0.053 Uiso calc R 1 . . H
  H7B 0.7817 0.7047 0.8559 0.053 Uiso calc R 1 . . H
  C8 0.7741(3) 0.67098(4) 0.67485(13) 0.0410(3) Uani d . 1 . . C
  O5W 0.4736(3) 0.35602(4) 0.98748(11) 0.0658(3) Uani d . 1 . . O
  H5W1 0.314(4) 0.3486(6) 0.9284(19) 0.099 Uiso d . 1 . . H
  H5W2 0.633(4) 0.3536(6) 0.9389(19) 0.099 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 0.0397(6) 0.0300(5) 0.0364(6) 0.0043(4) -0.0041(5) -0.0040(4)
  N2 0.0401(6) 0.0310(5) 0.0375(6) 0.0021(4) -0.0063(5) -0.0038(4)
  N3 0.0431(6) 0.0299(5) 0.0418(6) 0.0044(5) -0.0069(5) -0.0067(5)
  C1 0.0370(7) 0.0309(6) 0.0381(7) -0.0002(5) -0.0017(6) -0.0032(5)
  C2 0.0370(7) 0.0301(5) 0.0378(7) -0.0016(5) -0.0017(6) -0.0020(6)
  C3 0.0358(7) 0.0324(6) 0.0370(6) -0.0021(5) -0.0013(6) 0.0007(5)
  N4 0.0505(7) 0.0350(6) 0.0489(7) 0.0088(5) -0.0111(6) -0.0086(5)
  N5 0.0530(7) 0.0346(5) 0.0501(7) 0.0057(5) -0.0132(6) -0.0115(6)
  N6 0.0485(7) 0.0333(5) 0.0476(7) 0.0063(5) -0.0120(6) -0.0048(5)
  O1 0.0609(6) 0.0449(5) 0.0502(6) -0.0108(4) -0.0143(5) 0.0129(4)
  O2 0.0675(7) 0.0389(5) 0.0556(6) -0.0158(5) -0.0189(5) 0.0083(5)
  O3 0.0632(7) 0.0411(5) 0.0721(7) 0.0099(5) -0.0172(6) -0.0140(5)
  O4 0.0646(7) 0.0500(6) 0.0664(7) 0.0159(5) -0.0270(6) -0.0190(5)
  C4 0.0419(7) 0.0368(6) 0.0427(7) -0.0039(6) -0.0011(7) 0.0058(6)
  C5 0.0672(9) 0.0360(7) 0.0398(7) -0.0118(6) -0.0044(7) 0.0005(6)
  C6 0.0593(9) 0.0348(6) 0.0384(7) -0.0055(6) 0.0003(7) 0.0001(6)
  C7 0.0523(8) 0.0350(6) 0.0423(7) -0.0039(6) -0.0080(7) -0.0013(6)
  C8 0.0439(8) 0.0332(6) 0.0434(8) -0.0003(5) -0.0032(7) 0.0010(6)
  O5W 0.0577(7) 0.0820(7) 0.0554(7) -0.0094(6) -0.0009(5) -0.0191(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 C3 . 1.327(2) y
  N1 C1 . 1.356(2) y
  N2 C2 . 1.326(2) y
  N2 C1 . 1.356(2) y
  N3 C2 . 1.354(2) y
  N3 C3 . 1.367(2) y
  N3 H3 . 0.907(13) ?
  C1 N4 . 1.318(2) y
  C2 N5 . 1.321(2) y
  C3 N6 . 1.321(2) y
  N4 H41 . 0.945(13) ?
  N4 H42 . 0.938(14) ?
  N5 H51 . 0.865(14) ?
  N5 H52 . 0.853(13) ?
  N6 H61 . 0.908(14) ?
  N6 H62 . 0.867(13) ?
  O1 C4 . 1.254(2) y
  O2 C4 . 1.266(2) y
  O3 C8 . 1.210(2) y
  O4 C8 . 1.310(2) y
  O4 H4 . 0.986(18) ?
  C4 C5 . 1.497(2) y
  C5 C6 . 1.508(2) y
  C5 H5A . 0.9700 ?
  C5 H5B . 0.9700 ?
  C6 C7 . 1.520(2) y
  C6 H6A . 0.9700 ?
  C6 H6B . 0.9700 ?
  C7 C8 . 1.490(2) y
  C7 H7A . 0.9700 ?
  C7 H7B . 0.9700 ?
  O5W H5W1 . 0.89(2) ?
  O5W H5W2 . 0.92(2) ?
_cod_database_code 2012768