data_7008813
_publ_section_title
;
 EPR studies on the thiophenodithiazolyl radical, C4H2S3N.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3838
_journal_page_last               3845
_journal_paper_doi               10.1039/b508912c
_journal_year                    2005
_chemical_formula_sum            'C4 Cl4 S3'
_chemical_formula_weight         286.02
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.214(2)
_cell_angle_beta                 103.151(2)
_cell_angle_gamma                97.035(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5651(3)
_cell_length_b                   7.9392(2)
_cell_length_c                   8.6375(3)
_cell_measurement_reflns_used    4337
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     465.91(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3268
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.869
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.000(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.229
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0052P)²+0.5570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                1955
_reflns_number_total             2122
_reflns_threshold_expression     >2sigma(I)
_[local]_cod_data_source_file    b508912c.txt
_[local]_cod_data_source_block   jr9917
_[local]_cod_cif_authors_sg_H-M  P-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_database_code               7008813
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2763(3) 0.0354(3) 0.1861(3) 0.0226(5) Uani 1 1 d . . .
C2 C 0.3392(3) 0.1726(3) 0.1371(3) 0.0210(4) Uani 1 1 d . . .
C3 C 0.3111(3) 0.1108(3) -0.0454(3) 0.0210(4) Uani 1 1 d . . .
C4 C 0.2281(3) -0.0705(3) -0.1236(3) 0.0223(5) Uani 1 1 d . . .
S1 S 0.18172(9) -0.16950(8) 0.01683(8) 0.02594(16) Uani 1 1 d . . .
S2 S 0.45030(8) 0.39190(8) 0.28327(8) 0.02708(16) Uani 1 1 d . . .
S3 S 0.38226(8) 0.24748(9) -0.15163(8) 0.02698(16) Uani 1 1 d . . .
Cl1 Cl 0.28379(10) 0.04728(9) 0.38785(8) 0.03490(18) Uani 1 1 d . . .
Cl2 Cl 0.23725(10) 0.52639(9) 0.26888(9) 0.03959(19) Uani 1 1 d . . .
Cl3 Cl 0.14549(9) 0.33462(10) -0.22507(10) 0.04096(19) Uani 1 1 d . . .
Cl4 Cl 0.17056(10) -0.20072(9) -0.33574(7) 0.03472(18) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0229(11) 0.0261(11) 0.0184(11) 0.0070(9) 0.0056(9) 0.0075(9)
C2 0.0206(11) 0.0228(11) 0.0190(11) 0.0063(9) 0.0051(9) 0.0070(9)
C3 0.0220(11) 0.0240(11) 0.0190(11) 0.0084(9) 0.0070(9) 0.0087(9)
C4 0.0245(11) 0.0259(11) 0.0160(10) 0.0059(9) 0.0056(9) 0.0088(9)
S1 0.0295(3) 0.0231(3) 0.0241(3) 0.0086(2) 0.0069(2) 0.0037(2)
S2 0.0261(3) 0.0240(3) 0.0236(3) 0.0018(2) 0.0035(2) 0.0050(2)
S3 0.0265(3) 0.0335(3) 0.0283(3) 0.0173(3) 0.0113(2) 0.0096(3)
Cl1 0.0447(4) 0.0434(4) 0.0211(3) 0.0151(3) 0.0125(3) 0.0109(3)
Cl2 0.0405(4) 0.0316(3) 0.0414(4) 0.0053(3) 0.0088(3) 0.0172(3)
Cl3 0.0323(4) 0.0533(4) 0.0520(4) 0.0353(4) 0.0117(3) 0.0176(3)
Cl4 0.0436(4) 0.0334(3) 0.0178(3) 0.0007(2) 0.0048(3) 0.0073(3)
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Cl1 127.60(19) . . ?
C2 C1 S1 112.95(17) . . ?
Cl1 C1 S1 119.45(14) . . ?
C1 C2 C3 111.9(2) . . ?
C1 C2 S2 122.61(18) . . ?
C3 C2 S2 125.38(17) . . ?
C4 C3 C2 111.3(2) . . ?
C4 C3 S3 124.29(17) . . ?
C2 C3 S3 124.40(17) . . ?
C3 C4 Cl4 127.48(18) . . ?
C3 C4 S1 113.26(17) . . ?
Cl4 C4 S1 119.25(14) . . ?
C4 S1 C1 90.59(11) . . ?
C2 S2 Cl2 101.26(8) . . ?
C3 S3 Cl3 101.34(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.364(3) . ?
C1 Cl1 1.701(2) . ?
C1 S1 1.723(2) . ?
C2 C3 1.443(3) . ?
C2 S2 1.745(2) . ?
C3 C4 1.367(3) . ?
C3 S3 1.746(2) . ?
C4 Cl4 1.702(2) . ?
C4 S1 1.722(2) . ?
S2 Cl2 2.0423(9) . ?
S3 Cl3 2.0407(9) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 C1 C2 C3 179.29(17) . . . . ?
S1 C1 C2 C3 -0.2(2) . . . . ?
Cl1 C1 C2 S2 2.3(3) . . . . ?
S1 C1 C2 S2 -177.21(12) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
S2 C2 C3 C4 176.90(17) . . . . ?
C1 C2 C3 S3 -177.61(17) . . . . ?
S2 C2 C3 S3 -0.7(3) . . . . ?
C2 C3 C4 Cl4 -179.44(17) . . . . ?
S3 C3 C4 Cl4 -1.8(3) . . . . ?
C2 C3 C4 S1 0.2(2) . . . . ?
S3 C3 C4 S1 177.84(12) . . . . ?
C3 C4 S1 C1 -0.29(18) . . . . ?
Cl4 C4 S1 C1 179.39(15) . . . . ?
C2 C1 S1 C4 0.29(18) . . . . ?
Cl1 C1 S1 C4 -179.27(15) . . . . ?
C1 C2 S2 Cl2 -98.99(19) . . . . ?
C3 C2 S2 Cl2 84.45(19) . . . . ?
C4 C3 S3 Cl3 87.7(2) . . . . ?
C2 C3 S3 Cl3 -94.99(19) . . . . ?
