; Acta Crystallographica, Section B 62 (2006) 280–286; doi:10.1107/S0108768106001893

data_2100459
_publ_contact_author_address
;
ISIS Facility
CCLRC - Rutherford Appleton Laboratory
Chilton, Didcot
Oxfordshire
UK
OX11 0QX
;
_publ_contact_author_email       r.m.ibberson@rl.ac.uk
_publ_contact_author_fax         '+44 (0)1235 445383'
_publ_contact_author_name        'Richard M Ibberson'
_publ_contact_author_phone       '+44 (0)1235 445871'
_journal_coeditor_code           WS5036
_journal_date_accepted           2006-01-17
_journal_date_recd_electronic    2005-08-15
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              280
_journal_page_last               286
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768106001893
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C2 D6 O4 S1'
_chemical_formula_structural     (CD3O)2SO2
_chemical_formula_sum            'C2 D6 O4 S'
_chemical_formula_weight         132.17
_chemical_melting_point          241
_chemical_name_common            'dimethyl sulphate'
_chemical_name_systematic
;
dimethyl sulfate
;
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        I2/a
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 100.4404(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.68731(7)
_cell_length_b                   5.82756(4)
_cell_length_c                   9.94376(6)
_cell_measurement_temperature    5.0
_cell_volume                     495.076(5)
_computing_cell_refinement       'TOPAS-Academic (Coelho, 2000)'
_computing_data_collection       'ISIS Instrument control program (ICP)'
_computing_data_reduction        'Standard HRPD normalisation routines'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997), PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'TOPAS-Academic (Coelho, 2000)'
_computing_structure_solution    'TOPAS-Academic (Coelho, 2000)'
_diffrn_ambient_temperature      5
_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    1.77290(10)
_exptl_crystal_density_meas      ?
_refine_diff_density_max         0.097
_refine_diff_density_min         -0.096
_refine_ls_goodness_of_fit_all   1.64
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     69
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_refine_ls_weighting_scheme      sigma
_reflns_number_observed          866
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 (13
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 (25 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      I2/a
_cod_original_formula_sum        'C2 D6 O4 S1'
_cod_database_code               2100459