#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012901.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_2012901
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o499
_journal_page_last  o502
_publ_section_title
;
Hydrogen bonding in 2-(hydroxymethyl)-1,3-propanediol and
N,N'-bis[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]malonamide
;
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/m'
loop_
_publ_author_name
  'Fernandes, Christiane'
  'Wardell, James L.'
  'Skakle, Janet M. S.'
_chemical_formula_moiety  'C4 H10 O3'
_chemical_formula_sum  'C4 H10 O3'
_chemical_formula_iupac  'C4 H10 O3'
_chemical_formula_weight  106.12
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
  '-x, -y, -z'
  'x, -y-1/2, z'
_cell_length_a  4.8066(3)
_cell_length_b  9.5179(6)
_cell_length_c  6.1346(4)
_cell_angle_alpha  90.00
_cell_angle_beta  107.911(4)
_cell_angle_gamma  90.00
_cell_volume  267.05(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  292(2)
_exptl_crystal_density_diffrn  1.320
_diffrn_ambient_temperature  292(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
  C2 0.2426(3) 0.2500 0.2648(3) 0.0329(4) Uani d S 1 . . C
  H2A 0.0409 0.2500 0.1622 0.039 Uiso calc SR 1 . . H
  C1 0.2268(4) 0.2500 0.5080(3) 0.0393(5) Uani d S 1 . . C
  H1A 0.1200 0.3324 0.5304 0.047 Uiso d R 1 . . H
  O1 0.5093(3) 0.2500 0.6743(2) 0.0468(4) Uani d S 1 . . O
  H1 0.5682 0.1689 0.6998 0.062(9) Uiso calc PR 0.50 . . H
  C3 0.3879(3) 0.11876(11) 0.21179(19) 0.0381(4) Uani d . 1 . . C
  H3A 0.4199 0.1288 0.0640 0.046 Uiso calc R 1 . . H
  H3B 0.5766 0.1062 0.3268 0.046 Uiso calc R 1 . . H
  O2 0.2094(2) -0.00105(9) 0.20882(17) 0.0518(4) Uani d . 1 . . O
  H2B 0.094(8) -0.001(4) 0.079(7) 0.078 Uiso d P 0.50 . . H
  H2C 0.293(8) -0.073(5) 0.236(6) 0.078 Uiso d P 0.50 . . 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
  C2 0.0341(8) 0.0254(8) 0.0340(8) 0.000 0.0029(6) 0.000
  C1 0.0408(9) 0.0344(9) 0.0435(10) 0.000 0.0144(7) 0.000
  O1 0.0587(8) 0.0382(8) 0.0348(7) 0.000 0.0016(5) 0.000
  C3 0.0466(7) 0.0277(6) 0.0380(7) 0.0000(5) 0.0102(5) -0.0030(4)
  O2 0.0667(7) 0.0254(5) 0.0535(7) -0.0061(4) 0.0040(5) -0.0018(4)
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
  C2 C3 . 1.5146(13) ?
  C2 C1 . 1.517(2) ?
  C2 H2A . 0.9800 ?
  C1 O1 . 1.426(2) ?
  C1 H1A . 0.9700 ?
  O1 H1 . 0.8200 ?
  C3 O2 . 1.4239(14) ?
  C3 H3A . 0.9700 ?
  C3 H3B . 0.9700 ?
  O2 H2B . 0.82(4) ?
  O2 H2C . 0.79(4) ?
_cod_database_code 2012901