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_1504375
_publ_contact_author
;
'Paula M. B. Piccoli'
;
_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            'C10 H14 O4'
_chemical_formula_weight         198.22
_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                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   9.0859(18)
_cell_length_b                   9.2413(18)
_cell_length_c                   11.465(2)
_cell_measurement_temperature    20(1)
_cell_measurement_theta_max      71.01
_cell_measurement_theta_min      3.14
_cell_volume                     962.7(3)
_computing_molecular_graphics    'Koritsanszky et al, (2003)'
_computing_publication_material  'Koritsanszky et al, (2003)'
_computing_structure_refinement  'Koritsanszky et al, (2003)'
_computing_structure_solution    SHELXTL
_diffrn_measurement_device       'Rigaku R-axis Rapid'
_diffrn_measurement_method       '\o scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            54656
_diffrn_reflns_theta_max         142.20
_exptl_absorpt_coefficient_mu    0.011
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       block
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_ls_extinction_method     isotropic
_refine_ls_goodness_of_fit_ref   2.0827
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         2339
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
     calc w2 = q/[s^2^(Fo^2^) + (0.03 P)^2^ + 0.05 P + 0.00 + 0.00 sin(th)] 
     where P = (0.3333 Fo^2^ + 0.6667 Fc^2^)
           q = 1.0
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0779
_reflns_number_observed          3530
_reflns_number_total             4861
_reflns_observed_criterion       I>4uI
_cod_data_source_file            jp800204r-file008.cif
_cod_data_source_block           TAE_ED
_cod_depositor_comments
;
 Marking atoms 'DUM0', 'DUM1', DUM2' and 'DUM3' as dummy atoms.

 Antanas Vaitkus,
 2017-02-19
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_cod_database_code               1504375