#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007152.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_2007152
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  501
_journal_page_last  504
_publ_section_title
;
A Low-Temperature Phase of 2-Pyrrolidone
;
loop_
_publ_author_name
  'Richard Goddard'
  'Oliver Heinemann'
  'Carl Kr\"uger'
  "Ildik\'o Magd\'o"
  'Franz Mark'
  'Kurt Schaffner'
_chemical_name_common  pyrrolidone
_chemical_formula_sum  'C4 H7 N O'
_chemical_formula_structural  '(C3 H6) (N H) (C O)'
_chemical_formula_weight  85.11
_chemical_melting_point  12.0
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  4.901(2)
_cell_length_b  6.246(2)
_cell_length_c  7.748(3)
_cell_angle_alpha  85.86(2)
_cell_angle_beta  73.20(3)
_cell_angle_gamma  73.44(3)
_cell_volume  217.62(13)
_cell_formula_units_Z  2
_cell_measurement_temperature  173
_exptl_crystal_density_diffrn  1.299
_exptl_crystal_density_meas  none
_diffrn_ambient_temperature  100
_refine_ls_R_factor_obs  .0664
_refine_ls_wR_factor_obs  .1946
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  O1  .6869(3)  .6959(2)  .3528(2)  .0345(4) Uani d . 1 . O
  N2  .8495(3)  .3141(2)  .3611(2)  .0299(4) Uani d . 1 . N
  C1  .8789(3)  .5163(3)  .3075(2)  .0255(4) Uani d . 1 . C
  C3 1.1197(4)  .1325(3)  .2970(3)  .0351(4) Uani d . 1 . C
  C4 1.3088(4)  .2387(3)  .1406(2)  .0331(4) Uani d . 1 . C
  C5 1.1884(3)  .4890(3)  .1815(2)  .0291(4) Uani d . 1 . C
  H2  .684(7)  .298(5)  .456(4)  .058(8) Uiso d . 1 . H
  H3A 1.078(6)  .003(5)  .262(4)  .050(7) Uiso d . 1 . H
  H3B 1.216(5)  .085(4)  .391(4)  .045(6) Uiso d . 1 . H
  H4A 1.283(6)  .209(4)  .030(3)  .040(6) Uiso d . 1 . H
  H4B 1.533(6)  .172(5)  .133(3)  .046(7) Uiso d . 1 . H
  H5A 1.185(6)  .571(5)  .068(4)  .051(7) Uiso d . 1 . H
  H5B 1.297(5)  .544(4)  .248(3)  .035(5) 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
  O1  .0236(6)  .0259(6)  .0437(7)  -.0012(4)  .0007(5)  .0003(5)
  N2  .0215(6)  .0265(7)  .0345(7)  -.0044(5)  .0004(5)  .0022(5)
  C1  .0205(7)  .0265(7)  .0268(7)  -.0052(5)  -.0038(5)  .0005(5)
  C3  .0279(8)  .0249(8)  .0421(10)  -.0019(6)  .0003(7)  .0006(6)
  C4  .0269(8)  .0303(8)  .0326(8)  -.0027(6)  .0020(6)  -.0028(6)
  C5  .0213(7)  .0286(8)  .0314(8)  -.0058(5)  .0005(5)  -.0001(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
  O1 C1 . 1.238(2) y
  N2 C1 . 1.335(2) y
  N2 C3 . 1.460(2) y
  C1 C5 . 1.518(2) y
  C3 C4 . 1.534(2) y
  C4 C5 . 1.526(2) y
  N1 O2 2_666 2.922(2) y
_cod_database_code 2007152