#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/16/2201679.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_2201679
loop_
_publ_author_name
'Jun-Ling Song'
'Wen-Bo Zhou'
'Hui-Yi Zeng'
'Zhen-Chao Dong'
_publ_section_title
;
 5,5'-Dimethyl-2,2'-dithiodi-1,3,4-thiadiazole
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1045
_journal_page_last               o1047
_journal_paper_doi               10.1107/S1600536802014034
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C6 H6 N4 S4'
_chemical_formula_moiety         'C6 H6 N4 S4'
_chemical_formula_sum            'C6 H6 N4 S4'
_chemical_formula_weight         262.39
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.0740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5647(6)
_cell_length_b                   6.9212(6)
_cell_length_c                   18.2692(15)
_cell_measurement_reflns_used    1505
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      3.80
_cell_volume                     1072.23(15)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       ω
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            1847
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.80
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  .905
_exptl_absorpt_correction_T_min  .805
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             536
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .24
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0581P)²+0.4258P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                807
_reflns_number_total             948
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ww6026.cif
_cod_data_source_block           I
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2201679
_cod_database_fobs_code          2201679
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
S2 0.60982(8) 0.15497(9) 0.73527(4) 0.0511(3) Uani d . 1 . . S
S1 0.45955(8) 0.51058(9) 0.64879(4) 0.0525(3) Uani d . 1 . . S
N2 0.7220(3) 0.3574(3) 0.63259(12) 0.0527(6) Uani d . 1 . . N
N1 0.7063(3) 0.5180(3) 0.58654(13) 0.0534(6) Uani d . 1 . . N
C3 0.6028(3) 0.3380(3) 0.66769(12) 0.0394(5) Uani d . 1 . . C
C2 0.5768(3) 0.6104(3) 0.58890(12) 0.0418(6) Uani d . 1 . . C
C1 0.5333(3) 0.7907(4) 0.54579(15) 0.0544(7) Uani d . 1 . . C
H1A 0.6142 0.8213 0.5163 0.082 Uiso calc R 1 . . H
H1B 0.5225 0.8953 0.5792 0.082 Uiso calc R 1 . . H
H1C 0.4351 0.7714 0.5142 0.082 Uiso calc R 1 . . H
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
S2 0.0579(5) 0.0462(4) 0.0536(4) 0.0147(3) 0.0228(3) 0.0122(3)
S1 0.0449(4) 0.0562(5) 0.0616(5) 0.0183(3) 0.0259(3) 0.0189(3)
N2 0.0516(13) 0.0536(12) 0.0578(13) 0.0174(10) 0.0243(10) 0.0134(10)
N1 0.0531(14) 0.0568(13) 0.0556(13) 0.0173(10) 0.0267(10) 0.0161(10)
C3 0.0406(12) 0.0395(12) 0.0398(12) 0.0070(9) 0.0122(9) -0.0003(9)
C2 0.0439(13) 0.0447(13) 0.0395(12) 0.0069(10) 0.0157(10) 0.0028(10)
C1 0.0591(16) 0.0528(14) 0.0559(15) 0.0132(13) 0.0243(12) 0.0135(13)
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'
N N 0.0061 0.0033 '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
C3 S2 S2 2_656 104.11(8) no
C3 S1 C2 . 86.73(11) no
C3 N2 N1 . 111.64(19) no
C2 N1 N2 . 112.9(2) no
N2 C3 S1 . 115.04(17) no
N2 C3 S2 . 118.15(17) no
S1 C3 S2 . 126.53(14) no
N1 C2 C1 . 123.4(2) no
N1 C2 S1 . 113.74(18) no
C1 C2 S1 . 122.86(17) no
C2 C1 H1A . 109.5 ?
C2 C1 H1B . 109.5 ?
H1A C1 H1B . 109.5 ?
C2 C1 H1C . 109.5 ?
H1A C1 H1C . 109.5 ?
H1B C1 H1C . 109.5 ?
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
S2 C3 . 1.764(2) no
S2 S2 2_656 2.0280(13) no
S1 C3 . 1.712(2) no
S1 C2 . 1.730(2) no
N2 C3 . 1.287(3) no
N2 N1 . 1.389(3) no
N1 C2 . 1.286(3) no
C2 C1 . 1.495(3) no
C1 H1A . 0.9600 ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
