#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/43/1504372.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_1504372
loop_
_publ_author_name
'Piccoli, Paula M. B.'
'Koetzle, Thomas F.'
'Schultz, Arthur J.'
'Zhurova, Elizabeth A.'
'Stare, Jernej'
'Pinkerton, A. Alan'
'Eckert, Juergen'
'Hadzi, Dusan'
_publ_section_title
;
 Variable temperature neutron diffraction and X-ray charge density studies
 of tetraacetylethane.
;
_journal_issue                   29
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              6667
_journal_page_last               6677
_journal_paper_doi               10.1021/jp800204r
_journal_volume                  112
_journal_year                    2008
_chemical_formula_sum            'C5 H7 O2'
_chemical_formula_weight         99.11
_chemical_name_common            tetraacetylethane
_chemical_name_systematic
;
3,4-diacetyl-2,5-hexanedione
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   9.0790(10)
_cell_length_b                   9.2470(20)
_cell_length_c                   11.4640(20)
_cell_measurement_reflns_used    4743
_cell_measurement_temperature    70(1)
_cell_volume                     962.4(3)
_diffrn_measured_fraction_theta_full 'not applicable to TOF Laue technique'
_diffrn_measured_fraction_theta_max 'not applicable to TOF Laue technique'
_diffrn_measurement_device_type  'IPNS single crystal diffractometer'
_diffrn_measurement_method       'Time-of-flight Laue'
_diffrn_radiation_monochromator  'not applicable to TOF Laue technique'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'Intense Pulsed Neutron Source'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.7-4.2
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4743
_diffrn_reflns_theta_full        'not applicable to TOF Laue technique'
_diffrn_reflns_theta_max         'not applicable to TOF Laue technique'
_diffrn_reflns_theta_min         'not applicable to TOF Laue technique'
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    '1.496 + 1.114\l cm^-1^'
_exptl_absorpt_correction_T_max  0.560
_exptl_absorpt_correction_T_min  0.131
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(IPNS ANVRED; local program'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             149
_exptl_crystal_size_max          4
_exptl_crystal_size_mid          4
_exptl_crystal_size_min          2
_pd_block_id
2007-04-03T10:32|TAE70_phase1|Paula_M._B._Piccoli||
_pd_phase_name                   'TAE at 70 K'
_cod_data_source_file            jp800204r-file005.cif
_cod_data_source_block           TAE70_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        962.44(29)
_cod_database_code               1504372
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,+z
3 +x,-y,+z+1/2
4 -x+1/2,-y+1/2,+z+1/2
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,-z
-3 -x,+y,-z+1/2
-4 +x+1/2,+y+1/2,-z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
O O1 -0.77695(8) -0.24538(13) 0.12974(10) 1.0 Uani 0.01271 8
O O2 -0.81989(9) -0.43231(13) 0.27538(10) 1.0 Uani 0.01319 8
C C1 -0.63998(7) -0.25237(11) 0.14901(8) 1.0 Uani 0.0097 8
C C2 -0.58041(7) -0.34685(10) 0.23709(8) 1.0 Uani 0.00914 8
C C3 -0.67796(7) -0.43748(11) 0.29555(8) 1.0 Uani 0.01045 8
C C4 -0.54044(8) -0.16071(11) 0.07653(9) 1.0 Uani 0.01265 8
C C5 -0.63239(8) -0.54661(12) 0.38440(9) 1.0 Uani 0.01387 8
H H1 -0.83151(18) -0.34923(30) 0.20839(21) 1.0 Uani 0.03061 8
H H2 -0.48482(23) -0.08202(31) 0.13111(24) 1.0 Uani 0.03563 8
H H3 -0.60356(22) -0.10567(32) 0.00987(26) 1.0 Uani 0.04015 8
H H4 -0.45291(23) -0.22442(32) 0.03593(24) 1.0 Uani 0.03705 8
H H5 -0.51624(19) -0.57308(34) 0.37873(25) 1.0 Uani 0.03978 8
H H6 -0.69700(26) -0.64339(34) 0.37505(30) 1.0 Uani 0.04639 8
H H7 -0.65538(31) -0.5027(4) 0.47137(25) 1.0 Uani 0.04811 8
loop_
_atom_type_symbol
_atom_type_number_in_cell
O 16.0
C 40.0
H 56.0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 O1 H1 101.49(10) 1_555 1_555
C3 O2 H1 104.17(12) 1_555 1_555
O1 C1 C2 121.50(8) 1_555 1_555
O1 C1 C4 117.99(9) 1_555 1_555
C2 C1 C4 120.50(6) 1_555 1_555
C1 C2 C2 120.47(7) 1_555 -3_456
C1 C2 C3 117.64(6) 1_555 1_555
C2 C2 C3 121.88(8) -3_456 1_555
O2 C3 C2 121.28(9) 1_555 1_555
O2 C3 C5 114.69(8) 1_555 1_555
C2 C3 C5 124.03(6) 1_555 1_555
C1 C4 H2 110.00(16) 1_555 1_555
C1 C4 H3 109.86(14) 1_555 1_555
C1 C4 H4 111.80(17) 1_555 1_555
H2 C4 H3 109.78(25) 1_555 1_555
H2 C4 H4 105.59(21) 1_555 1_555
H3 C4 H4 109.73(23) 1_555 1_555
C3 C5 H5 112.41(17) 1_555 1_555
C3 C5 H6 110.10(17) 1_555 1_555
C3 C5 H7 108.49(19) 1_555 1_555
H5 C5 H6 109.67(25) 1_555 1_555
H5 C5 H7 108.85(24) 1_555 1_555
H6 C5 H7 107.17(28) 1_555 1_555
O1 H1 O2 153.79(15) 1_555 1_555
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.2646(11) 1_555
O1 H1 1.4073(29) 1_555
O2 C3 1.3101(11) 1_555
O2 H1 1.0914(32) 1_555
C1 O1 1.2646(11) 1_555
C1 C2 1.4407(13) 1_555
C1 C4 1.4918(13) 1_555
C2 C1 1.4407(13) 1_555
C2 C2 1.4898(13) -3_455
C2 C3 1.3913(12) 1_555
C3 O2 1.3101(11) 1_555
C3 C2 1.3913(12) 1_555
C3 C5 1.4923(14) 1_555
C4 C1 1.4918(13) 1_555
C4 H2 1.0845(27) 1_555
C4 H3 1.0823(26) 1_555
C4 H4 1.0932(24) 1_555
C5 C3 1.4923(14) 1_555
C5 H5 1.0845(19) 1_555
C5 H6 1.0753(28) 1_555
C5 H7 1.0968(32) 1_555
H1 O1 1.4073(29) 1_555
H1 O2 1.0914(32) 1_555
H2 C4 1.0845(27) 1_555
H3 C4 1.0823(26) 1_555
H4 C4 1.0932(24) 1_555
H5 C5 1.0845(19) 1_555
H6 C5 1.0753(28) 1_555
H7 C5 1.0968(32) 1_555
