#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/43/1504371.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_1504371
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                   9.0620(10)
_cell_length_b                   9.2160(20)
_cell_length_c                   11.4110(20)
_cell_measurement_reflns_used    6348
_cell_measurement_temperature    40(1)
_cell_volume                     953.0(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       4
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6348
_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  0.559
_exptl_absorpt_correction_T_min  0.114
_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
2007-04-03T09:41|TAE40_phase1|Paula_M._B._Piccoli||
_pd_phase_name                   'TAE at 40 K'
_cod_data_source_file            jp800204r-file004.cif
_cod_data_source_block           TAE40_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        952.99(29)
_cod_database_code               1504371
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 -0.77750(7) -0.24514(9) 0.12988(6) 1.0 Uani 0.00968 8
O O2 -0.82026(8) -0.43255(9) 0.27570(6) 1.0 Uani 0.00994 8
C C1 -0.64008(6) -0.25235(7) 0.14892(5) 1.0 Uani 0.00741 8
C C2 -0.58055(6) -0.34700(7) 0.23705(5) 1.0 Uani 0.00686 8
C C3 -0.67812(6) -0.43755(7) 0.29549(5) 1.0 Uani 0.00766 8
C C4 -0.54036(7) -0.16048(7) 0.07609(6) 1.0 Uani 0.00987 8
C C5 -0.63238(7) -0.54668(8) 0.38468(5) 1.0 Uani 0.01053 8
H H1 -0.83194(15) -0.35005(20) 0.20893(15) 1.0 Uani 0.02627 8
H H2 -0.48519(20) -0.08183(21) 0.13126(15) 1.0 Uani 0.0309 8
H H3 -0.60456(20) -0.10598(24) 0.00931(16) 1.0 Uani 0.0334 8
H H4 -0.45443(20) -0.22428(21) 0.03526(17) 1.0 Uani 0.03248 8
H H5 -0.51671(17) -0.57367(24) 0.37832(17) 1.0 Uani 0.03473 8
H H6 -0.69824(21) -0.64366(22) 0.37553(19) 1.0 Uani 0.03746 8
H H7 -0.65390(26) -0.50350(24) 0.47151(14) 1.0 Uani 0.03887 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 101.43(8) 1_555 1_555
C3 O2 H1 104.04(9) 1_555 1_555
O1 C1 C2 121.43(6) 1_555 1_555
O1 C1 C4 118.08(6) 1_555 1_555
C2 C1 C4 120.49(5) 1_555 1_555
C1 C2 C2 120.47(5) 1_555 -3_456
C1 C2 C3 117.56(5) 1_555 1_555
C2 C2 C3 121.97(5) -3_456 1_555
O2 C3 C2 121.56(6) 1_555 1_555
O2 C3 C5 114.56(6) 1_555 1_555
C2 C3 C5 123.88(5) 1_555 1_555
C1 C4 H2 109.63(11) 1_555 1_555
C1 C4 H3 109.27(11) 1_555 1_555
C1 C4 H4 111.58(12) 1_555 1_555
H2 C4 H3 110.30(17) 1_555 1_555
H2 C4 H4 106.39(16) 1_555 1_555
H3 C4 H4 109.64(17) 1_555 1_555
C3 C5 H5 112.32(11) 1_555 1_555
C3 C5 H6 109.81(11) 1_555 1_555
C3 C5 H7 109.04(12) 1_555 1_555
H5 C5 H6 109.84(18) 1_555 1_555
H5 C5 H7 108.68(17) 1_555 1_555
H6 C5 H7 107.00(19) 1_555 1_555
O1 H1 O2 153.85(13) 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 1.2659(9) 1_555
O1 H1 1.4113(20) 1_555
O2 C3 1.3086(9) 1_555
O2 H1 1.0816(20) 1_555
C1 O1 1.2659(9) 1_555
C1 C2 1.4364(9) 1_555
C1 C4 1.4913(9) 1_555
C2 C1 1.4364(9) 1_555
C2 C2 1.4895(10) -3_455
C2 C3 1.3867(9) 1_555
C3 O2 1.3086(9) 1_555
C3 C2 1.3867(9) 1_555
C3 C5 1.4897(9) 1_555
C4 C1 1.4913(9) 1_555
C4 H2 1.0825(18) 1_555
C4 H3 1.0823(17) 1_555
C4 H4 1.0812(19) 1_555
C5 C3 1.4897(9) 1_555
C5 H5 1.0797(17) 1_555
C5 H6 1.0798(19) 1_555
C5 H7 1.0854(18) 1_555
H1 O1 1.4113(20) 1_555
H1 O2 1.0816(20) 1_555
H2 C4 1.0825(18) 1_555
H3 C4 1.0823(17) 1_555
H4 C4 1.0812(19) 1_555
H5 C5 1.0797(17) 1_555
H6 C5 1.0798(19) 1_555
H7 C5 1.0854(18) 1_555
