#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/43/1504374.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_1504374
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                   9.1200(20)
_cell_length_b                   9.3590(20)
_cell_length_c                   11.8170(20)
_cell_measurement_reflns_used    1571
_cell_measurement_temperature    298(1)
_cell_volume                     1008.6(4)
_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       7
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1571
_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  0.526
_exptl_absorpt_correction_T_min  0.097
_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
2007-04-03T15:14|TAE_298K_phase1|Paula_M._B._Piccoli||
_pd_phase_name                   'TAE at 298K'
_cod_data_source_file            jp800204r-file007.cif
_cod_data_source_block           TAE_298K_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_database_code               1504374
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 -0.7751(4) -0.2495(4) 0.12958(22) 1.0 Uani 0.05646 8
O O2 -0.8161(4) -0.4297(4) 0.27484(27) 1.0 Uani 0.05874 8
C C1 -0.63706(26) -0.25243(25) 0.15085(16) 1.0 Uani 0.04092 8
C C2 -0.57992(24) -0.34205(24) 0.23691(15) 1.0 Uani 0.03851 8
C C3 -0.67767(27) -0.43167(26) 0.29490(17) 1.0 Uani 0.04634 8
C C4 -0.5399(4) -0.1601(4) 0.08077(23) 1.0 Uani 0.0522 8
C C5 -0.6304(5) -0.5396(4) 0.38137(27) 1.0 Uani 0.06252 8
H H1 -0.8271(7) -0.3433(9) 0.2037(6) 1.0 Uani 0.09328 8
H H2 -0.4871(11) -0.0876(8) 0.1288(6) 1.0 Uani 0.11322 8
H H3 -0.6032(10) -0.1129(10) 0.0181(6) 1.0 Uani 0.13587 8
H H4 -0.4573(12) -0.2189(10) 0.0408(7) 1.0 Uani 0.12294 8
H H5 -0.5171(12) -0.5565(12) 0.3827(7) 1.0 Uani 0.13949 8
H H6 -0.6841(14) -0.6254(12) 0.3735(11) 1.0 Uani 0.16894 8
H H7 -0.6488(18) -0.4982(14) 0.4600(7) 1.0 Uani 0.18502 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 101.9(4) 1_555 1_555
C3 O2 H1 103.1(4) 1_555 1_555
O1 C1 C2 120.89(23) 1_555 1_555
O1 C1 C4 117.53(24) 1_555 1_555
C2 C1 C4 121.57(22) 1_555 1_555
C1 C2 C2 120.57(19) 1_555 -3_456
C1 C2 C3 118.08(20) 1_555 1_555
C2 C2 C3 121.35(17) -3_456 1_555
O2 C3 C2 121.71(24) 1_555 1_555
O2 C3 C5 114.69(28) 1_555 1_555
C2 C3 C5 123.57(25) 1_555 1_555
C1 C4 H2 111.2(4) 1_555 1_555
C1 C4 H3 108.3(5) 1_555 1_555
C1 C4 H4 112.0(5) 1_555 1_555
H2 C4 H3 112.4(8) 1_555 1_555
H2 C4 H4 105.3(8) 1_555 1_555
H3 C4 H4 107.6(7) 1_555 1_555
C3 C5 H5 113.3(4) 1_555 1_555
C3 C5 H6 110.9(6) 1_555 1_555
C3 C5 H7 108.5(7) 1_555 1_555
H5 C5 H6 112.6(10) 1_555 1_555
H5 C5 H7 101.9(11) 1_555 1_555
H6 C5 H7 109.1(11) 1_555 1_555
O1 H1 O2 154.2(6) 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 1.284(4) 1_555
O1 H1 1.327(10) 1_555
O2 C3 1.285(4) 1_555
O2 H1 1.171(11) 1_555
C1 O1 1.284(4) 1_555
C1 C2 1.4175(30) 1_555
C1 C4 1.489(4) 1_555
C2 C1 1.4175(30) 1_555
C2 C2 1.490(4) -3_455
C2 C3 1.4028(32) 1_555
C3 O2 1.285(4) 1_555
C3 C2 1.4028(32) 1_555
C3 C5 1.500(4) 1_555
C4 C1 1.489(4) 1_555
C4 H2 1.007(10) 1_555
C4 H3 1.038(8) 1_555
C4 H4 1.046(13) 1_555
C5 C3 1.500(4) 1_555
C5 H5 1.046(13) 1_555
C5 H6 0.945(14) 1_555
C5 H7 1.021(12) 1_555
H1 O1 1.327(10) 1_555
H1 O2 1.171(11) 1_555
H2 C4 1.007(10) 1_555
H3 C4 1.038(8) 1_555
H4 C4 1.046(13) 1_555
H5 C5 1.046(13) 1_555
H6 C5 0.945(14) 1_555
H7 C5 1.021(12) 1_555
