#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100267.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_2100267
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  449
_journal_page_last  454
loop_
_publ_author_name
  'Dave Allan, D'
_chemical_name_common  Cyclobutanol
_chemical_formula_moiety  'C4 H8 O'
_chemical_formula_sum  'C4 H8 O'
_chemical_formula_weight  72.10
_chemical_melting_point  220
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'A b a 2'
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+1/2, z+1/2'
  '-x, -y+1/2, z+1/2'
  'x+1/2, -y+1, z+1/2'
  '-x+1/2, y+1, z+1/2'
_cell_length_a  9.3789(16)
_cell_length_b  13.658(2)
_cell_length_c  13.661(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1749.9(5)
_cell_formula_units_Z  16
_cell_measurement_temperature  220(2)
_exptl_crystal_density_diffrn  1.095
_diffrn_ambient_temperature  220(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
  C11 0.0552(2) 0.22614(18) 0.79482(17) 0.0450(5) Uani d . 1 . . C
  H11 0.1480 0.2031 0.7692 0.027(5) Uiso calc R 1 . . H
  O1 0.06454(17) 0.23641(13) 0.89748(12) 0.0510(5) Uani d . 1 . . O
  H1 -0.0049 0.2682 0.9177 0.058(8) Uiso calc R 1 . . H
  C12 -0.0639(3) 0.16372(19) 0.75122(18) 0.0510(6) Uani d . 1 . . C
  H122 -0.1509 0.1619 0.7909 0.049(6) Uiso calc R 1 . . H
  H121 -0.0339 0.0977 0.7322 0.067(8) Uiso calc R 1 . . H
  C13 -0.0696(3) 0.23728(19) 0.66552(17) 0.0527(6) Uani d . 1 . . C
  H131 -0.0121 0.2181 0.6088 0.084(10) Uiso calc R 1 . . H
  H132 -0.1665 0.2556 0.6458 0.070(10) Uiso calc R 1 . . H
  C14 0.0032(3) 0.31213(17) 0.73273(19) 0.0516(6) Uani d . 1 . . C
  H141 0.0799 0.3492 0.7011 0.088(11) Uiso calc R 1 . . H
  H142 -0.0632 0.3558 0.7668 0.071(9) Uiso calc R 1 . . H
  C21 0.3225(2) 0.08035(17) 0.98968(17) 0.0447(5) Uani d . 1 . . C
  H21 0.4209 0.0613 1.0079 0.052(7) Uiso calc R 1 . . H
  O2 0.32034(15) 0.18196(10) 0.97174(12) 0.0429(4) Uani d . 1 . . O
  H2 0.2387 0.1988 0.9553 0.044(7) Uiso calc R 1 . . H
  C22 0.2203(4) 0.03520(19) 1.0629(2) 0.0633(8) Uani d . 1 . . C
  H221 0.1285 0.0691 1.0678 0.079(10) Uiso calc R 1 . . H
  H222 0.2619 0.0240 1.1278 0.102(13) Uiso calc R 1 . . H
  C23 0.2176(3) -0.05606(19) 0.9972(2) 0.0662(8) Uani d . 1 . . C
  H231 0.2861 -0.1068 1.0164 0.092(12) Uiso calc R 1 . . H
  H232 0.1222 -0.0838 0.9876 0.087(11) Uiso calc R 1 . . H
  C24 0.2680(3) 0.00845(19) 0.9134(2) 0.0619(7) Uani d . 1 . . C
  H241 0.1907 0.0342 0.8726 0.052(7) Uiso calc R 1 . . H
  H242 0.3432 -0.0211 0.8733 0.100(13) Uiso calc R 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
  C11 0.0425(11) 0.0584(13) 0.0339(10) 0.0071(9) 0.0023(9) 0.0018(10)
  O1 0.0439(9) 0.0737(11) 0.0352(8) 0.0145(7) -0.0070(6) 0.0006(7)
  C12 0.0602(14) 0.0475(11) 0.0452(12) 0.0016(11) -0.0058(10) -0.0004(10)
  C13 0.0596(16) 0.0679(15) 0.0307(11) 0.0069(11) -0.0005(10) 0.0017(10)
  C14 0.0575(14) 0.0542(13) 0.0430(11) -0.0030(11) -0.0011(10) 0.0093(10)
  C21 0.0392(11) 0.0412(11) 0.0537(14) 0.0060(9) -0.0051(9) -0.0023(9)
  O2 0.0395(8) 0.0408(8) 0.0484(8) 0.0003(6) -0.0048(7) -0.0002(7)
  C22 0.088(2) 0.0492(13) 0.0525(15) -0.0048(13) 0.0046(13) 0.0053(11)
  C23 0.0778(19) 0.0397(12) 0.081(2) -0.0025(12) 0.0061(16) -0.0025(13)
  C24 0.0779(18) 0.0505(13) 0.0572(15) -0.0032(13) 0.0093(13) -0.0137(11)
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
  C11 O1 . 1.412(3) ?
  C11 C12 . 1.526(4) ?
  C11 C14 . 1.529(3) ?
  C11 H11 . 0.9900 ?
  O1 H1 . 0.8300 ?
  C12 C13 . 1.544(3) ?
  C12 H122 . 0.9800 ?
  C12 H121 . 0.9800 ?
  C13 C14 . 1.534(4) ?
  C13 H131 . 0.9800 ?
  C13 H132 . 0.9800 ?
  C14 H141 . 0.9800 ?
  C14 H142 . 0.9800 ?
  C21 O2 . 1.409(3) ?
  C21 C22 . 1.517(4) ?
  C21 C24 . 1.520(3) ?
  C21 H21 . 0.9900 ?
  O2 H2 . 0.8300 ?
  C22 C23 . 1.536(4) ?
  C22 H221 . 0.9800 ?
  C22 H222 . 0.9800 ?
  C23 C24 . 1.520(4) ?
  C23 H231 . 0.9800 ?
  C23 H232 . 0.9800 ?
  C24 H241 . 0.9800 ?
  C24 H242 . 0.9800 ?
_cod_database_code 2100267