2-(2,6-Difluorophenyl)-1,3-dithiane and 2-(2,6-Difluorophenyl)-1,3-dithiane 1,1,3,3-Tetraoxide. The Role of Oxidation in Locking a Molecular Conformation
Adamson, A. J.; Banks, R. E.; Mothersdale, K. N.; Pritchard, R. G.; Manley, T.; Tipping, A. E.; Acta Crystallographica Section C 51 (1995) 772–775; doi:10.1107/S0108270194011364

data_2003342
_publ_section_title
;
 2-(2,6-Difluorophenyl)-1,3-dithiane and
 2-(2,6-Difluorophenyl)-1,3-dithiane 1,1,3,3-Tetraoxide. The Role of
 Oxidation in Locking a Molecular Conformation
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              772
_journal_page_last               775
_journal_paper_doi               10.1107/S0108270194011364
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Synthesized at UMIST'
_chemical_formula_moiety         ' C10 H10 F2 S2 '
_chemical_formula_structural     ' C10 H10 F2 S2 '
_chemical_formula_sum            'C10 H10 F2 S2'
_chemical_formula_weight         232.31
_chemical_melting_point          329.2(3)
_chemical_name_systematic
;
2-(2,6-Difluorophenyl)-1,3-dithiane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                83.57(2)
_cell_angle_beta                 84.65(2)
_cell_angle_gamma                74.94(2)
_cell_formula_units_Z            2
_cell_length_a                   5.294(2)
_cell_length_b                   7.718(2)
_cell_length_c                   13.274(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      20.1
_cell_volume                     519.3(3)
_computing_cell_refinement       ' MSC/AFC Diffractometer Control Software'
_computing_data_collection
; MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
' TEXSAN PROCESS (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material
' TEXSAN FINISH (Molecular Structure Corporation, 1985)'
_computing_structure_refinement
' TEXSAN LS (Molecular Structure Corporation, 1985)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3673
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        'not significant'
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.48
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       plate
_exptl_crystal_F_000             240.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.24
_refine_ls_extinction_coef       111E-7(1)
_refine_ls_extinction_method     'Zachariasen Type 2, Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   2.159
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         1501
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0297
_refine_ls_shift/esd_max         0.065
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'sigma; default TEXSAN'
_refine_ls_wR_factor_obs         0.0343
_reflns_number_observed          1501
_reflns_number_total             1834
_reflns_observed_criterion       I>3s(I)
_cod_data_source_file            ha1127.cif
_cod_data_source_block           U129zzz
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '329.0-329.5' was changed to
'329.2(3)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        519.3(6)
_cod_original_formula_sum        ' C10 H10 F2 S2 '
_cod_database_code               2003342