Variable temperature neutron diffraction and X-ray charge density studies of tetraacetylethane.
Piccoli, Paula M. B.; Koetzle, Thomas F.; Schultz, Arthur J.; Zhurova, Elizabeth A.; Stare, Jernej; Pinkerton, A. Alan; Eckert, Juergen; Hadzi, Dusan; The journal of physical chemistry. A 112 (2008) 6667–6677; doi:10.1021/jp800204r

data_1504374
_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 
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_cod_database_code               1504374