#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/02/2010220.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_2010220
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  1741
_journal_page_last  1745
_publ_section_title
;
Hexamethylenediammonium Bis(\b-phenylacrylate) Dihydrate and
 Hexamethylenediammonium 3,3'(1,4-Phenylene)diacrylate Monohydrate
;
loop_
_publ_author_name
  'Kashino, Setsuo'
  'Iwamoto, Tetsuyuki*'
  'Hirata, Suehide'
  'Mizoguchi, Jun-Ichi'
_chemical_formula_sum  'C24 H36 N2 O6'
_chemical_formula_weight  448.56
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
_cell_length_a  8.0980(10)
_cell_length_b  9.929(2)
_cell_length_c  7.515(3)
_cell_angle_alpha  92.65(2)
_cell_angle_beta  94.56(2)
_cell_angle_gamma  96.37(2)
_cell_volume  597.6(5)
_cell_formula_units_Z  1
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  1.246
_exptl_crystal_density_meas  1.24
_refine_ls_R_factor_obs  0.038
_refine_ls_wR_factor_obs  0.041
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  O(1) .1528(2) .13380(10)
  .1725(2)
  O(2) .37310(10)
  .12680(10)
  .3643(2)
  O(W) -.1918(2) .0326(2) .1108(2)
  N(1) .4635(2) .09320(10)
  .7299(2)
  C(1) .1344(2) .5498(2) .3441(2)
  C(2) .0283(2) .6232(2) .2440(3)
  C(3) .0199(3) .7590(2) .2865(3)
  C(4) .1158(3) .8230(2) .4315(3)
  C(5) .2192(3) .7517(2) .5342(3)
  C(6) .2290(2) .6163(2) .4902(2)
  C(7) .1438(2) .4070(2) .2916(2)
  C(8) .2515(2) .3291(2) .3563(2)
  C(9) .2575(2) .1859(2) .2922(2)
  C(20) .5437(2) .2003(2) .8652(3)
  C(21) .4562(2) .3258(2) .8661(3)
  C(22) .5393(2) .4342(2) 1.0016(2)
  H(OWA) -.176(3) -.014(2) .007(3)
  H(OWB) -.097(3) .069(2) .139(3)
  H(N1A) .356(3) .055(2) .771(3)
  H(N1B) .437(2) .129(2) .614(3)
  H(N1C) .532(2) .023(2) .716(2)
  H(2) -.040(2) .578(2) .144(2)
  H(3) -.057(3) .801(2) .209(3)
  H(4) .112(2) .917(2) .468(2)
  H(5) .284(2) .791(2) .639(3)
  H(6) .305(2) .563(2) .564(2)
  H(7) .062(2) .362(2) .194(2)
  H(8) .340(2) .368(2) .449(2)
  H(20A) .658(2) .225(2) .848(2)
  H(20B) .546(2) .164(2) .988(3)
  H(21A) .459(2) .367(2) .749(3)
  H(21B) .346(2) .309(2) .896(2)
  H(22A) .659(2) .453(2) .984(2)
  H(22B) .533(2) .397(2) 1.121(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O(1) C(9) . . 1.239(2) yes
  O(2) C(9) . . 1.259(2) yes
  N(1) C(20) . . 1.493(2) yes
  C(1) C(2) . . 1.386(2) yes
  C(1) C(6) . . 1.384(2) yes
  C(1) C(7) . . 1.466(2) yes
  C(2) C(3) . . 1.382(3) yes
  C(3) C(4) . . 1.374(3) yes
  C(4) C(5) . . 1.370(3) yes
  C(5) C(6) . . 1.382(3) yes
  C(7) C(8) . . 1.309(2) yes
  C(8) C(9) . . 1.487(2) yes
  C(20) C(21) . . 1.500(2) yes
  C(21) C(22) . . 1.509(2) yes
  C(22) C(22) . 2_667 1.516(3) yes
  O(W) H(OWA) . . 0.92(3) no
  O(W) H(OWB) . . 0.82(2) no
  N(1) H(N1A) . . 0.98(2) no
  N(1) H(N1B) . . 0.97(2) no
  N(1) H(N1C) . . 0.94(2) no
  C(2) H(2) . . 0.96(2) no
  C(3) H(3) . . 0.96(2) no
  C(4) H(4) . . 0.97(2) no
  C(5) H(5) . . 0.96(2) no
  C(6) H(6) . . 1.00(2) no
  C(7) H(7) . . 1.00(2) no
  C(8) H(8) . . 0.99(2) no
  C(20) H(20A) . . 0.95(2) no
  C(20) H(20B) . . 1.01(2) no
  C(21) H(21A) . . 0.99(2) no
  C(21) H(21B) . . 0.93(2) no
  C(22) H(22A) . . 0.98(2) no
  C(22) H(22B) . . 0.99(2) no
_cod_database_code 2010220