#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/51/2005126.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2005126
loop_
_publ_author_name
'Blake, A. J.'
'Parsons, S.'
'Richtzenhain, H.'
'Schröder, M.'
_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       ω-2θ
_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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1' 0.032(2) 0.012(2) 0.027(2) 0.0035(13) 0.0093(13) 0.0016(13)
C2' 0.032(2) 0.016(2) 0.036(3) 0.007(2) 0.018(2) 0.005(2)
O2' 0.047(2) 0.030(2) 0.036(2) 0.017(2) 0.018(2) 0.003(2)
O3' 0.043(2) 0.019(2) 0.026(2) 0.0168(15) 0.0158(14) 0.0081(13)
C4' 0.030(2) 0.010(2) 0.028(2) 0.001(2) 0.008(2) 0.000(2)
C5' 0.028(2) 0.010(2) 0.027(2) 0.002(2) 0.009(2) 0.000(2)
C1 0.031(2) 0.016(2) 0.026(2) 0.003(2) 0.010(2) 0.002(2)
S2 0.0280(7) 0.0104(7) 0.0305(7) 0.0034(5) 0.0055(5) -0.0048(5)
C3 0.032(2) 0.016(2) 0.018(2) 0.004(2) 0.007(2) 0.003(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
O1' 1 0.9150(3) -0.5334(6) 0.2877(3) 0.0240(8) Uani d . O
C2' 1 0.8593(4) -0.4815(9) 0.1590(5) 0.0265(11) Uani d . C
O2' 1 0.8715(3) -0.6010(7) 0.0681(3) 0.0367(10) Uani d . O
O3' 1 0.7898(3) -0.2715(6) 0.1410(3) 0.0285(9) Uani d . O
C4' 1 0.8047(4) -0.1571(9) 0.2709(4) 0.0230(10) Uani d . C
H4' 1 0.8573(4) -0.0074(9) 0.2848(4) 0.028 Uiso calc R H
C5' 1 0.8696(4) -0.3657(8) 0.3691(4) 0.0217(10) Uani d . C
H5'A 1 0.9365(4) -0.2976(8) 0.4440(4) 0.026 Uiso calc R H
H5'B 1 0.8130(4) -0.4532(8) 0.4033(4) 0.026 Uiso calc R H
C1 1 0.6823(4) -0.0860(9) 0.2786(4) 0.0244(10) Uani d . C
H1A 1 0.6915(4) -0.0622(9) 0.3723(4) 0.029 Uiso calc R H
H1B 1 0.6266(4) -0.2266(9) 0.2451(4) 0.029 Uiso calc R H
S2 1 0.61256(10) 0.1960(2) 0.18693(11) 0.0242(5) Uani d . S
C3 1 0.5542(4) 0.0897(9) 0.0143(4) 0.0229(10) Uani d . C
H3A 1 0.5294(4) 0.2358(9) -0.0441(4) 0.027 Uiso calc R H
H3B 1 0.6194(4) 0.0051(9) -0.0068(4) 0.027 Uiso calc R H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2' O1' C5' . 109.7(3) y
O1' C2' O2' . 124.6(4) no
O2' C2' O3' . 123.3(4) no
O1' C2' O3' . 112.0(4) no
C2' O3' C4' . 109.6(3) y
O3' C4' C5' . 102.4(3) y
O3' C4' C1 . 110.3(4) no
C1 C4' C5' . 113.6(4) no
O1' C5' C4' . 103.3(3) y
C4' C1 S2 . 115.8(3) no
C1 S2 C3 . 103.3(2) no
S2 C3 C3 3_655 113.2(4) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1' C2' . 1.323(5) no
O1' C5' . 1.456(5) no
C2' O2' . 1.200(6) no
C2' O3' . 1.348(6) no
O3' C4' . 1.460(6) no
C4' C5' . 1.527(6) no
C4' C1 . 1.499(6) y
C1 S2 . 1.813(5) y
S2 C3 . 1.810(5) y
C3 C3 3_655 1.521(9) y
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2' O1' C5' C4' . -15.4(5) no
O1' C2' O3' C4' . 3.9(5) no
O2' C2' O3' C4' . -174.0(4) no
O2' C2' O1' C5' . -174.3(5) no
O3' C2' O1' C5' . 7.8(5) no
C2' O3' C4' C5' . -13.0(5) no
C2' O3' C4' C1 . -134.2(4) no
O3' C4' C1 S2 . -76.1(4) no
C5' C4' C1 S2 . 169.6(3) no
O3' C4' C5' O1' . 16.5(4) no
C1 C4' C5' O1' . 135.4(4) no
C4' C1 S2 C3 . 76.8(4) yes
C1 S2 C3 C3 3_655 69.8(5) y
