data_4300865
_journal_name_full  'Inorganic Chemistry'
_journal_year      2005
_chemical_name_common  '1,2-NDTA'
_chemical_formula_sum  'C10 H6 N S2'
_chemical_formula_weight  204.28
_symmetry_cell_setting  'monoclinic'
_symmetry_space_group_name_H-M  'P 21/c'
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'
_cell_length_a  17.841(7)
_cell_length_b  8.702(3)
_cell_length_c  11.669(4)
_cell_angle_alpha  90.00
_cell_angle_beta  104.286(6)
_cell_angle_gamma  90.00
_cell_volume  1755.6(11)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.546
_diffrn_ambient_temperature  293(2)
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
S1B S 0.36013(4) 0.19542(8) 0.81021(7) 0.0461(2) Uani 1 1 d . . .
S2B S 0.45402(4) 0.29289(8) 0.93031(7) 0.0513(2) Uani 1 1 d . . .
S1A S 0.38666(5) 0.46094(9) 0.62102(7) 0.0569(2) Uani 1 1 d . . .
S2A S 0.48420(5) 0.52535(10) 0.75086(7) 0.0611(3) Uani 1 1 d . . .
C1A C 0.32933(16) 0.5880(3) 0.6771(2) 0.0414(7) Uani 1 1 d . . .
C2B C 0.33091(17) 0.4117(3) 0.9520(2) 0.0420(7) Uani 1 1 d . . .
C10B C 0.21475(16) 0.3029(3) 0.8159(2) 0.0432(7) Uani 1 1 d . . .
N1B N 0.40837(14) 0.4131(2) 0.99421(19) 0.0497(6) Uani 1 1 d . . .
C3B C 0.2815(2) 0.5098(3) 0.9987(3) 0.0547(8) Uani 1 1 d . . .
C1B C 0.29596(16) 0.3110(3) 0.8606(2) 0.0392(6) Uani 1 1 d . . .
C2A C 0.37053(17) 0.6804(3) 0.7708(2) 0.0453(7) Uani 1 1 d . . .
C10A C 0.24808(17) 0.6011(3) 0.6328(2) 0.0436(7) Uani 1 1 d . . .
N1A N 0.44742(15) 0.6633(3) 0.8117(2) 0.0591(7) Uani 1 1 d . . .
C5A C 0.20875(18) 0.7098(3) 0.6856(3) 0.0499(7) Uani 1 1 d . . .
C9B C 0.17815(19) 0.2021(4) 0.7243(3) 0.0532(8) Uani 1 1 d . . .
C5B C 0.16777(18) 0.3994(3) 0.8658(3) 0.0500(7) Uani 1 1 d . . .
C4B C 0.2047(2) 0.5040(4) 0.9577(3) 0.0582(9) Uani 1 1 d . . .
C6B C 0.0871(2) 0.3904(5) 0.8231(3) 0.0654(10) Uani 1 1 d . . .
C8B C 0.0995(2) 0.1962(4) 0.6857(3) 0.0668(9) Uani 1 1 d . . .
C6A C 0.1278(2) 0.7231(5) 0.6424(4) 0.0686(10) Uani 1 1 d . . .
C4A C 0.2519(2) 0.8020(4) 0.7797(3) 0.0599(9) Uani 1 1 d . . .
C3A C 0.3288(2) 0.7886(3) 0.8215(3) 0.0591(9) Uani 1 1 d . . .
C9A C 0.2049(2) 0.5085(4) 0.5400(3) 0.0603(9) Uani 1 1 d . . .
C7A C 0.0884(3) 0.6332(6) 0.5529(4) 0.0823(13) Uani 1 1 d . . .
C7B C 0.0533(2) 0.2908(5) 0.7357(4) 0.0723(11) Uani 1 1 d . . .
C8A C 0.1269(2) 0.5272(5) 0.5013(4) 0.0767(11) Uani 1 1 d . . .
H4A H 0.2251(17) 0.865(3) 0.812(2) 0.057(9) Uiso 1 1 d . . .
H8A H 0.097(2) 0.454(4) 0.436(3) 0.099(12) Uiso 1 1 d . . .
H9A H 0.2279(19) 0.432(4) 0.508(3) 0.080(12) Uiso 1 1 d . . .
H4B H 0.1713(19) 0.566(4) 0.981(3) 0.080(11) Uiso 1 1 d . . .
H8B H 0.078(2) 0.130(4) 0.623(3) 0.084(12) Uiso 1 1 d . . .
H3A H 0.3568(17) 0.844(3) 0.886(3) 0.069(10) Uiso 1 1 d . . .
H6A H 0.1051(19) 0.799(4) 0.679(3) 0.082(12) Uiso 1 1 d . . .
H7B H -0.002(2) 0.276(4) 0.705(3) 0.088(11) Uiso 1 1 d . . .
H9B H 0.2087(17) 0.145(3) 0.691(2) 0.060(9) Uiso 1 1 d . . .
H7A H 0.037(2) 0.646(4) 0.526(3) 0.096(13) Uiso 1 1 d . . .
H6B H 0.0570(16) 0.449(3) 0.853(2) 0.048(8) Uiso 1 1 d . . .
H3B H 0.3054(16) 0.578(3) 1.061(3) 0.066(9) Uiso 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
S1B 0.0394(4) 0.0429(4) 0.0578(5) -0.0078(3) 0.0153(3) 0.0004(3)
S2B 0.0387(4) 0.0536(5) 0.0586(5) -0.0033(3) 0.0063(4) 0.0028(4)
S1A 0.0594(5) 0.0665(5) 0.0480(5) -0.0048(4) 0.0193(4) 0.0036(4)
S2A 0.0422(5) 0.0685(5) 0.0747(6) 0.0085(4) 0.0181(4) -0.0061(4)
C1A 0.0474(19) 0.0396(15) 0.0380(15) 0.0031(11) 0.0123(14) -0.0035(13)
C2B 0.0463(18) 0.0427(16) 0.0367(16) 0.0040(12) 0.0096(14) 0.0023(14)
C10B 0.0430(18) 0.0449(16) 0.0431(16) 0.0096(12) 0.0134(14) 0.0032(14)
N1B 0.0483(16) 0.0483(14) 0.0486(14) -0.0066(10) 0.0048(12) 0.0033(12)
C3B 0.066(2) 0.0542(19) 0.0462(19) -0.0053(15) 0.0189(17) 0.0055(17)
C1B 0.0422(17) 0.0361(14) 0.0419(16) 0.0044(11) 0.0154(13) 0.0037(13)
C2A 0.0495(19) 0.0377(15) 0.0446(17) 0.0060(12) 0.0039(15) -0.0065(14)
C10A 0.0454(19) 0.0449(16) 0.0404(16) 0.0069(12) 0.0106(14) -0.0077(14)
N1A 0.0535(18) 0.0464(14) 0.0693(17) 0.0019(12) 0.0001(14) -0.0088(12)
C5A 0.052(2) 0.0507(18) 0.0495(18) 0.0169(14) 0.0170(15) 0.0040(15)
C9B 0.045(2) 0.057(2) 0.059(2) 0.0007(15) 0.0159(17) -0.0034(17)
C5B 0.0455(19) 0.0542(18) 0.0545(19) 0.0118(14) 0.0201(15) 0.0101(15)
C4B 0.061(2) 0.059(2) 0.062(2) 0.0016(16) 0.0286(19) 0.0183(18)
C6B 0.050(2) 0.081(3) 0.073(3) 0.018(2) 0.031(2) 0.018(2)
C8B 0.050(2) 0.080(3) 0.068(2) 0.002(2) 0.0089(19) -0.009(2)
C6A 0.059(3) 0.072(3) 0.081(3) 0.031(2) 0.030(2) 0.013(2)
C4A 0.079(3) 0.052(2) 0.050(2) 0.0015(15) 0.019(2) 0.0180(19)
C3A 0.081(3) 0.0413(18) 0.047(2) -0.0047(14) -0.0004(19) 0.0052(17)
C9A 0.058(2) 0.063(2) 0.055(2) 0.0023(16) 0.0058(18) -0.0109(19)
C7A 0.044(3) 0.105(3) 0.091(3) 0.040(3) 0.002(2) -0.014(3)
C7B 0.041(2) 0.099(3) 0.075(3) 0.020(2) 0.011(2) 0.001(2)
C8A 0.061(3) 0.092(3) 0.069(3) 0.015(2) 0.001(2) -0.025(2)
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
S1B C1B 1.732(3) . ?
S1B S2B 2.0810(11) . ?
S2B N1B 1.617(2) . ?
S1A C1A 1.740(3) . ?
S1A S2A 2.0825(13) . ?
S2A N1A 1.614(3) . ?
C1A C2A 1.410(3) . ?
C1A C10A 1.418(4) . ?
C2B N1B 1.348(3) . ?
C2B C1B 1.402(3) . ?
C2B C3B 1.429(4) . ?
C10B C5B 1.410(4) . ?
C10B C9B 1.412(4) . ?
C10B C1B 1.415(4) . ?
C3B C4B 1.336(4) . ?
C2A N1A 1.345(3) . ?
C2A C3A 1.417(4) . ?
C10A C5A 1.407(4) . ?
C10A C9A 1.416(4) . ?
C5A C6A 1.412(5) . ?
C5A C4A 1.423(4) . ?
C9B C8B 1.365(4) . ?
C5B C6B 1.404(4) . ?
C5B C4B 1.437(4) . ?
C6B C7B 1.360(5) . ?
C8B C7B 1.390(5) . ?
C6A C7A 1.354(6) . ?
C4A C3A 1.343(5) . ?
C9A C8A 1.363(5) . ?
C7A C8A 1.374(5) . ?