#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/02/2010221.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_2010221
_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
;
_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
  'Kashino, Setsuo'
  'Iwamoto, Tetsuyuki*'
  'Hirata, Suehide'
  'Mizoguchi, Jun-Ichi'
_chemical_formula_sum  'C18 H28 N2 O5'
_chemical_formula_weight  352.43
_symmetry_cell_setting  monoclinic
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'
_cell_length_a  5.558(2)
_cell_length_b  46.03(2)
_cell_length_c  7.418(3)
_cell_angle_alpha  90
_cell_angle_beta  106.82(4)
_cell_angle_gamma  90
_cell_volume  1816.0(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  1.289
_exptl_crystal_density_meas  1.29
_refine_ls_R_factor_obs  0.060
_refine_ls_wR_factor_obs  0.045
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  O(1) .3185(6) .01252(7) .7084(5)
  O(2) .6201(7) -.02086(7) .7914(6)
  O(3) 1.6614(7) .20555(7) .9160(6)
  O(4) 1.3530(7) .23373(7) .9484(6)
  O(W) 1.7254(8) .22590(10)
  .5599(7)
  N(1) .0010(10)
  -.03340(10)
  .6372(8)
  N(2) -.0020(10)
  -.22370(10)
  .7096(8)
  C(1) .8600(10)
  .08110(10)
  .7991(7)
  C(2) .7620(10)
  .10850(10)
  .7366(8)
  C(3) .9070(10)
  .13310(10)
  .7677(8)
  C(4) 1.1640(10)
  .13150(10)
  .8646(7)
  C(5) 1.2630(10)
  .10420(10)
  .9267(8)
  C(6) 1.1140(10)
  .07940(10)
  .8959(8)
  C(7) .6900(10)
  .05620(10)
  .7656(8)
  C(8) .7420(10)
  .02840(10)
  .8089(8)
  C(9) .5450(10)
  .00510(10)
  .7661(8)
  C(10) 1.3290(10)
  .15710(10)
  .8956(6)
  C(11) 1.2570(10)
  .18470(10)
  .8810(8)
  C(12) 1.4390(10)
  .20930(10)
  .9147(8)
  C(20) .1190(10)
  -.06270(10)
  .6890(10)
  C(21) -.0720(10)
  -.08680(10)
  .6310(10)
  C(22) .0470(10)
  -.11590(10)
  .7028(9)
  C(23) -.1290(10)
  -.14200(10)
  .6470(10)
  C(24) .0130(10)
  -.17020(10)
  .7020(10)
  C(25) -.1540(10)
  -.19640(10)
  .6560(10)
  H(2) .577(7) .1090(8) .663(5)
  H(3) .832(8) .1530(10)
  .707(6)
  H(5) 1.455(8) .1039(9) .999(6)
  H(6) 1.196(7) .0625(9) .946(6)
  H(7) .516(8) .0592(9) .698(6)
  H(8) .920(9) .0220(10)
  .877(7)
  H(10) 1.522(8) .1535(8) .934(6)
  H(11) 1.070(8) .1898(9) .848(6)
  H(OWA) 1.730(10)
  .2200(10)
  .671(8)
  H(OWB) 1.570(10)
  .236(2) .510(10)
  H(N1A) -.090(10)
  -.0320(10)
  .515(8)
  H(N1B) .150(10)
  -.017(2) .670(10)
  H(N1C) -.130(10)
  -.0290(10)
  .730(10)
  H(20A) .215(8) -.0610(10)
  .828(6)
  H(20B) .270(10)
  -.0650(10)
  .622(8)
  H(21A) -.140(10)
  -.0890(10)
  .500(7)
  H(21B) -.219(9) -.0820(10)
  .681(7)
  H(22A) .201(8) -.1207(9) .649(6)
  H(22B) .118(7) -.1156(8) .846(6)
  H(23A) -.204(8) -.1404(9) .519(6)
  H(23B) -.280(10)
  -.1390(10)
  .701(7)
  H(24A) .111(9) -.1700(10)
  .833(7)
  H(24B) .150(10)
  -.1720(10)
  .626(7)
  H(25A) -.249(8) -.1995(9) .521(6)
  H(25B) -.298(9) -.1970(10)
  .715(7)
  H(N2A) .110(10)
  -.222(2) .890(10)
  H(N2B) .100(10)
  -.2260(10)
  .635(9)
  H(N2C) -.120(10)
  -.241(2) .680(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  O(1) C(9) 1.256(6) yes
  O(2) C(9) 1.263(6) yes
  O(3) C(12) 1.247(6) yes
  O(4) C(12) 1.272(6) yes
  N(1) C(20) 1.501(7) yes
  N(2) C(25) 1.500(7) yes
  C(1) C(2) 1.400(7) yes
  C(1) C(6) 1.388(6) yes
  C(1) C(7) 1.459(7) yes
  C(2) C(3) 1.374(7) yes
  C(3) C(4) 1.400(6) yes
  C(4) C(5) 1.398(6) yes
  C(4) C(10) 1.467(6) yes
  C(5) C(6) 1.388(7) yes
  C(7) C(8) 1.333(7) yes
  C(8) C(9) 1.496(7) yes
  C(10) C(11) 1.326(6) yes
  C(11) C(12) 1.490(7) yes
  C(20) C(21) 1.510(7) yes
  C(21) C(22) 1.518(7) yes
  C(22) C(23) 1.532(7) yes
  C(23) C(24) 1.509(8) yes
  C(24) C(25) 1.502(8) yes
  O(W) H(OWA) 0.86(6) no
  O(W) H(OWB) 0.94(7) no
  N(1) H(N1A) 0.90(5) no
  N(1) H(N1B) 1.10(7) no
  N(1) H(N1C) 1.12(7) no
  N(2) H(N2A) 1.27(9) no
  N(2) H(N2B) 0.90(6) no
  N(2) H(N2C) 1.01(7) no
  C(2) H(2) 1.01(4) no
  C(3) H(3) 1.04(4) no
  C(5) H(5) 1.05(4) no
  C(6) H(6) 0.92(4) no
  C(7) H(7) 0.96(4) no
  C(8) H(8) 1.01(5) no
  C(10) H(10) 1.04(4) no
  C(11) H(11) 1.03(4) no
  C(20) H(20A) 1.02(4) no
  C(20) H(20B) 1.09(5) no
  C(21) H(21A) 0.94(5) no
  C(21) H(21B) 1.01(5) no
  C(22) H(22A) 1.06(4) no
  C(22) H(22B) 1.02(4) no
  C(23) H(23A) 0.92(4) no
  C(23) H(23B) 1.05(5) no
  C(24) H(24A) 0.97(4) no
  C(24) H(24B) 1.07(5) no
  C(25) H(25A) 0.99(4) no
  C(25) H(25B) 1.02(5) no
_cod_database_code 2010221