Neutron powder diffraction study of perdeuterodimethyl sulfone
Ibberson, R. M.; Acta Crystallographica Section C 63 (2007) o292–o294; doi:10.1107/S0108270107012164

data_2015940
_publ_section_title
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 Neutron powder diffraction study of perdeuterodimethyl sulfone
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_journal_coeditor_code           FA3079
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o292
_journal_page_last               o294
_journal_paper_doi               10.1107/S0108270107012164
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C2 D6 O2 S'
_chemical_formula_moiety         'C2 D6 O2 S'
_chemical_formula_structural     '(C D3)2 S O2'
_chemical_formula_sum            'C2 D6 O2 S'
_chemical_formula_weight         100.15
_chemical_melting_point          382
_chemical_name_common            'dimethyl sulfone'
_chemical_name_systematic
;
Perdeuterodimethyl sulfone
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
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_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
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_cell_length_c                   7.17658(2)
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_cell_volume                     405.812(2)
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_computing_publication_material  GSAS
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_computing_structure_solution    'Please provide information'
_diffrn_measurement_device_type  HRPD
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'time-of-flight neutron'
_diffrn_radiation_wavelength     1.24-5.36
_exptl_crystal_density_diffrn    1.639
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.209
_refine_ls_goodness_of_fit_all   1.98
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_refine_ls_number_parameters     48
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_refine_ls_weighting_scheme      sigma
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_cod_depositor_comments
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The following automatic conversions were performed:
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'_geom_bond_publ_flag' value 'N' changed to 'n' according to
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'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
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'_geom_hbond_publ_flag' value 'Y' changed to 'y' according to
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Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

'_geom_hbond_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     '-C 2c 2 '
_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               2015940