#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012218.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_2012218
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1120
_journal_page_last  1122
_publ_section_title
;
Melaminium chloride hemihydrate
;
loop_
_publ_author_name
  'Jan Janczak'
  "Genivaldo Julio Perp\'etuo"
_chemical_name_common
;
melaminium chloride hemihydrate
;
_chemical_formula_moiety  'C3 H7 N6 Cl, 0.5H2 O'
_chemical_formula_sum  'C6 H16 Cl2 N12 O'
_chemical_formula_iupac  'C3 H7 N6 Cl, 0.5H2 O'
_chemical_formula_weight  343.21
_chemical_melting_point  'dehydratated'
_symmetry_cell_setting  'monoclinic'
_symmetry_space_group_name_H-M  'C 2/m'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z'
  '-x, -y, -z'
  'x, -y, z'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z'
_cell_length_a  12.441(2)
_cell_length_b  17.667(4)
_cell_length_c  7.1370(10)
_cell_angle_alpha  90.00
_cell_angle_beta  114.99(3)
_cell_angle_gamma  90.00
_cell_volume  1421.8(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.603
_exptl_crystal_density_meas  1.60
_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
  Cl1  .20661(4)  .5000  .07661(9)  .05976(18) Uani d S 1 . . Cl
  Cl2  .44321(5)  .5000  .71423(7)  .04848(15) Uani d S 1 . . Cl
  O1  .16045(13)  .5000  .4898(3)  .0788(5) Uani d S 1 . . O
  H1O  .2318  .5000  .5800  .118 Uiso d S 1 . . H
  H2O  .1823  .5000  .3855  .118 Uiso d S 1 . . H
  N1  .0000  .37551(7)  .0000  .0405(4) Uani d S 1 . . N
  H1  .0642(11)  .4030(7)  .0099(18)  .049 Uiso d . 1 . . H
  C1  .0000  .30112(8)  .0000  .0238(3) Uani d S 1 . . C
  N2  .09884(7)  .26610(5)  .00637(14)  .0256(2) Uani d . 1 . . N
  C2  .09649(9)  .19118(6)  .00636(17)  .0254(2) Uani d . 1 . . C
  N3  .18781(10)  .15190(6)  .01165(18)  .0385(3) Uani d . 1 . . N
  H31  .1790(11)  .1054(8)  -.0051(18)  .046 Uiso d . 1 . . H
  H32  .2491(12)  .1763(7)  .0059(19)  .046 Uiso d . 1 . . H
  N4  .0000  .15252(7)  .0000  .0325(3) Uani d S 1 . . N
  H4  .0000  .1089(10)  .0000  .039 Uiso d S 1 . . H
  N21  .0000  .37950(8)  .5000  .0439(4) Uani d S 1 . . N
  H211  .0612(11)  .4057(7)  .5006(19)  .053 Uiso d . 1 . . H
  C21  .0000  .30541(8)  .5000  .0241(3) Uani d S 1 . . C
  N22  .09884(7)  .27012(5)  .50657(14)  .0267(2) Uani d . 1 . . N
  C22  .09706(9)  .19542(6)  .50899(17)  .0254(2) Uani d . 1 . . C
  N24  .0000  .15671(7)  .5000  .0329(3) Uani d S 1 . . N
  H24  .0000  .1107(10)  .5000  .039 Uiso d S 1 . . H
  N23  .18930(9)  .15563(6)  .52066(18)  .0392(3) Uani d . 1 . . N
  H231  .1787(11)  .1054(8)  .4991(17)  .047 Uiso d . 1 . . H
  H232  .2515(12)  .1764(7)  .5189(19)  .047 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
  Cl1  .0514(3)  .0239(2)  .1255(5)  .000  .0583(3)  .000
  Cl2  .0585(3)  .0252(2)  .0525(3)  .000  .0144(2)  .000
  O1  .0535(9)  .0419(8)  .1552(15)  .000  .0580(10)  .000
  N1  .0331(8)  .0194(7)  .0791(11)  .000  .0335(9)  .000
  C1  .0214(8)  .0214(7)  .0307(9)  .000  .0129(7)  .000
  N2  .0225(5)  .0213(5)  .0377(5)  .0000(4)  .0172(4)  -.0013(4)
  C2  .0245(6)  .0238(6)  .0296(6)  .0022(4)  .0128(5)  -.0005(5)
  N3  .0325(6)  .0241(5)  .0671(8)  .0038(4)  .0291(6)  -.0027(5)
  N4  .0296(7)  .0165(6)  .0567(10)  .000  .0234(7)  .000
  N21  .0392(9)  .0192(7)  .0868(12)  .000  .0399(9)  .000
  C21  .0245(8)  .0226(8)  .0282(9)  .000  .0141(7)  .000
  N22  .0227(5)  .0243(5)  .0373(5)  .0006(4)  .0169(4)  .0003(4)
  C22  .0247(6)  .0227(6)  .0302(6)  .0003(4)  .0131(5)  -.0017(5)
  N24  .0256(7)  .0175(6)  .0596(10)  .000  .0218(7)  .000
  N23  .0270(6)  .0236(5)  .0726(8)  .0004(4)  .0264(6)  -.0057(5)
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
  O1 H1O .  .8485 ?
  O1 H2O .  .8933 ?
  N1 C1 . 1.314(2) y
  N1 H1 .  .911(11) ?
  C1 N2 2 1.3600(10)
  ?
  C1 N2 . 1.3600(10)
  y
  N2 C2 . 1.3240(10)
  y
  C2 N3 . 1.318(2) y
  C2 N4 . 1.3650(10)
  y
  N3 H31 .  .831(13) ?
  N3 H32 .  .892(13) ?
  N4 C2 2 1.3650(10)
  ?
  N4 H4 .  .771(17) ?
  N21 C21 . 1.309(2) y
  N21 H211 .  .890(12) ?
  C21 N22 . 1.3620(10)
  y
  C21 N22 2_556 1.3620(10)
  ?
  N22 C22 . 1.3200(10)
  y
  C22 N23 . 1.318(2) y
  C22 N24 . 1.3650(10)
  y
  N24 C22 2_556 1.3650(10)
  ?
  N24 H24 .  .812(17) ?
  N23 H231 .  .900(13) ?
  N23 H232 .  .861(14) ?