2,5-Dithiahexane-1,6-diyl-4,4'-bis(1,3-dioxolan-2-one)
Blake, A. J.; Parsons, S.; Richtzenhain, H.; Schröder, M.; Acta Crystallographica Section C 52 (1996) 1699–1701; doi:10.1107/S0108270196001515

data_2005126
_publ_section_title
;
 2,5-Dithiahexane-1,6-diyl-4,4'-bis(1,3-dioxolan-2-one)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1699
_journal_page_last               1701
_journal_paper_doi               10.1107/S0108270196001515
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C10 H14 O6 S2'
_chemical_formula_sum            'C10 H14 O6 S2'
_chemical_formula_weight         294.33
_chemical_name_systematic
;
 1,6-bis(1,3-dioxolan-2-one)-2,5-dithiahexane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.
_cell_angle_beta                 110.02(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   11.614(14)
_cell_length_b                   5.288(5)
_cell_length_c                   10.602(15)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      13.5
_cell_measurement_theta_min      12.0
_cell_volume                     611.8(13)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1995a)'
_computing_data_reduction        'X-DATRED (Stoe & Cie, 1995b)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1992)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_measurement_device       'Stoe Stadi-4 four-circle'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1615
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  0.639
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_description       column
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.63
_refine_ls_extinction_coef       0.017(11)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.162
_refine_ls_goodness_of_fit_obs   1.217
_refine_ls_hydrogen_treatment
;
H atoms were allowed to ride on their respective C atoms,
with U~iso~(H) = 1.2U~eq~(C)
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.207
_refine_ls_restrained_S_obs      1.217
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_obs          0.0732
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.11P)^2^ + 0.44P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1948
_refine_ls_wR_factor_obs         0.1749
_reflns_number_observed          868
_reflns_number_total             1081
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ha1158.cif
_cod_data_source_block           s14co2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005126