#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/11/2001169.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_2001169
loop_
_publ_author_name
'Sens, I.'
'Müller, U.'
_publ_contact_author
;      Prof. Ulrich Müller
      Fachbereich 19 Biologie/Chemie
      Universität
      D-34109 Kassel
      Deutschland
;
_publ_section_title
;
 Tetrathiooxalsäure-Dimethylester
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2133
_journal_page_last               2134
_journal_paper_doi               10.1107/S0108270193007024
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C4 H6 S4'
_chemical_formula_weight         182.3
_chemical_name_common            Tetrathiooxalsäure-dimetylester
_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'
_atom_type_scat_source           'Cromer & Mann (1968)'
_cell_angle_alpha                90.0
_cell_angle_beta                 99.20(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.986(3)
_cell_length_b                   11.753(4)
_cell_length_c                   8.154(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      7
_cell_volume                     377.1(3)
_computing_cell_refinement       'CAD4 Meßsoftware'
_computing_data_collection       'CAD4 Meßsoftware'
_computing_data_reduction        'XCAD4 (Harms, 1987)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1989)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf/Nonius CAD4'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  Graphit
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            756
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  '90 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.16
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   'empirisch nach \y-scans'
_exptl_crystal_colour            farblos
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_description       Prisma
_exptl_crystal_F_000             188
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     keine
_refine_ls_goodness_of_fit_obs   1.5
_refine_ls_hydrogen_treatment    ' ein gemeinsamer isotroper Temperaturfaktor'
_refine_ls_matrix_type           'volle Matrix'
_refine_ls_number_parameters     47
_refine_ls_number_reflns         652
_refine_ls_R_factor_all          0.061
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.13
_refine_ls_shift/esd_mean        0.04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.023
_reflns_number_observed          491
_reflns_number_total             652
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            se1030.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '293 K' was changed to '293' -
the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '293 K' was changed to '293' -
the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~)]' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/[\s^2^(F~o~)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        377.1(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2001169
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,1/2+y,1/2-z
x,1/2-y,1/2+z
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
S(1) 0.0644(7) 0.0359(5) 0.0423(5) -0.0068(5) 0.0034(5) -0.0007(5)
S(2) 0.0780(10) 0.0407(5) 0.0415(5) -0.0068(6) 0.0014(5) 0.0079(5)
C(1) 0.066(3) 0.052(2) 0.041(2) -0.004(2) -0.001(2) -0.009(2)
C(2) 0.036(2) 0.032(2) 0.039(2) 0.006(2) 0.009(2) -0.001(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S(1) 0.2689(3) 0.13726(8) 0.13180(10) 0.0481(3)
S(2) 0.0669(3) -0.09514(8) 0.22520(10) 0.0543(4)
C(1) 0.4340(9) 0.1268(3) 0.3487(4) 0.0540(10)
C(2) 0.0800(8) 0.0065(3) 0.0904(3) 0.0360(10)
H(1) 0.541(8) 0.198(3) 0.379(4) 0.075(7)
H(2) 0.594(9) 0.065(3) 0.369(4) 0.075(7)
H(3) 0.252(9) 0.114(3) 0.413(4) 0.075(7)
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 1 -4
2 2 4
2 0 0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C(1) S(1) C(2) 1 1 1 102.2(2) yes
S(1) C(2) S(2) 1 1 1 125.6(2) yes
S(1) C(2) C(2) 1 1 2 112.5(2) yes
S(2) C(2) C(2) 1 1 2 121.9(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) C(1) 1 1 1.790(4) yes
S(1) C(2) 1 1 1.721(4) yes
S(2) C(2) 1 1 1.629(3) yes
C(2) C(2) 1 2 1.518(4) yes
C(1) H(1) 1 1 0.96(3) yes
C(1) H(2) 1 1 0.97(4) yes
C(1) H(3) 1 1 0.98(3) yes
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
S(2) C(2) S(1) C(1) 1 1 1 1 0.5(3) yes
S(1) C(2) C(2) S(2) 1 1 2 2 0.0(6) yes
S(2) C(2) C(2) S(1) 1 1 2 2 0.0(7) yes
