#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010615.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2010615
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  263
_journal_page_last  264
_publ_section_title
;
C\\tb C-H...N hydrogen bond in 3-methylthio-4-propargylthioquinoline
;
loop_
_publ_author_name
  'Boryczka, Stanis\/law'
  'Schreurs, Antoine M. M.'
  'Kroon, Jan'
  'Steiner, Thomas'
_chemical_formula_moiety  'C13 H11 N S2'
_chemical_formula_sum  'C13 H11 N S2'
_chemical_formula_iupac  'C13 H11 N S2'
_chemical_formula_weight  245.35
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  7.448(3)
_cell_length_b  8.514(3)
_cell_length_c  9.786(3)
_cell_angle_alpha  107.57(3)
_cell_angle_beta  100.99(3)
_cell_angle_gamma  94.57(3)
_cell_volume  574.4(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  125
_exptl_crystal_density_diffrn  1.418
_diffrn_ambient_temperature  123=5
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
  S1  -.12539(10)  .17260(9)  .12076(7)  .02530(18) Uani d . 1 . . S
  S2  -.16271(9)  -.18335(8)  .14597(7)  .02319(18) Uani d . 1 . . S
  N1  -.2356(3)  .2642(3)  .5239(2)  .0245(5) Uani d . 1 . . N
  C2  -.2034(4)  .2807(3)  .4005(3)  .0240(5) Uani d . 1 . . C
  H2  -.1956  .3888  .3913  .025(8) Uiso calc R 1 . . H
  C3  -.1797(3)  .1457(3)  .2803(3)  .0207(5) Uani d . 1 . . C
  C4  -.1955(3)  -.0125(3)  .2920(3)  .0197(5) Uani d . 1 . . C
  C5  -.2320(3)  -.0356(3)  .4233(3)  .0207(5) Uani d . 1 . . C
  C6  -.2505(3)  -.1939(3)  .4467(3)  .0255(6) Uani d . 1 . . C
  H6  -.2408  -.2916  .3712  .036(9) Uiso calc R 1 . . H
  C7  -.2814(4)  -.2055(4)  .5738(3)  .0315(6) Uani d . 1 . . C
  H7  -.2938  -.3116  .5868  .039(10) Uiso calc R 1 . . H
  C8  -.2957(4)  -.0640(4)  .6881(3)  .0321(7) Uani d . 1 . . C
  H8  -.3163  -.0748  .7780  .048(11) Uiso calc R 1 . . H
  C9  -.2800(4)  .0903(4)  .6705(3)  .0295(6) Uani d . 1 . . C
  H9  -.2902  .1855  .7485  .038(9) Uiso calc R 1 . . H
  C10  -.2489(3)  .1092(3)  .5375(3)  .0220(5) Uani d . 1 . . C
  C11  -.1089(4)  .3950(4)  .1561(3)  .0310(6) Uani d . 1 . . C
  H11A  -.0150  .4529  .2465  .065(13) Uiso calc R 1 . . H
  H11B  -.2288  .4303  .1675  .028(8) Uiso calc R 1 . . H
  H11C  -.0739  .4223  .0734  .063(13) Uiso calc R 1 . . H
  C12  -.3977(4)  -.2372(4)  .0326(3)  .0272(6) Uani d . 1 . . C
  H12A  -.4828  -.2790  .0844  .042(10) Uiso calc R 1 . . H
  H12B  -.4408  -.1378  .0120  .033(9) Uiso calc R 1 . . H
  C13  -.3947(4)  -.3663(3)  -.1049(3)  .0247(5) Uani d . 1 . . C
  C14  -.3852(4)  -.4699(4)  -.2141(3)  .0279(6) Uani d . 1 . . C
  H14  -.3776  -.5532  -.3020  .056(12) 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
  S1  .0299(4)  .0276(4)  .0175(3)  .0059(3)  .0087(3)  .0035(2)
  S2  .0225(3)  .0256(3)  .0150(3)  .0062(2)  .0035(2)  -.0032(2)
  N1  .0229(11)  .0309(12)  .0147(10)  .0064(9)  .0053(8)  -.0011(9)
  C2  .0237(13)  .0252(13)  .0181(12)  .0050(10)  .0041(10)  -.0004(10)
  C3  .0169(11)  .0285(13)  .0133(11)  .0054(9)  .0043(9)  .0009(10)
  C4  .0165(11)  .0255(12)  .0107(10)  .0042(9)  .0018(8)  -.0027(9)
  C5  .0132(11)  .0292(13)  .0156(11)  .0028(9)  .0022(9)  .0020(10)
  C6  .0174(12)  .0282(14)  .0229(13)  .0019(10)  -.0008(10)  .0001(11)
  C7  .0238(13)  .0367(16)  .0347(15)  .0028(11)  .0049(11)  .0139(13)
  C8  .0251(14)  .0548(19)  .0191(12)  .0075(13)  .0081(10)  .0134(13)
  C9  .0230(13)  .0447(17)  .0165(12)  .0082(12)  .0062(10)  .0020(11)
  C10  .0142(11)  .0339(14)  .0140(11)  .0051(10)  .0025(9)  .0020(10)
  C11  .0295(14)  .0310(15)  .0346(15)  .0045(11)  .0117(12)  .0108(12)
  C12  .0222(13)  .0313(14)  .0187(12)  .0035(10)  .0036(10)  -.0048(11)
  C13  .0211(12)  .0276(14)  .0203(12)  -.0009(10)  .0044(10)  .0015(11)
  C14  .0303(14)  .0274(14)  .0205(13)  -.0008(11)  .0077(11)  -.0001(11)
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
  S1 C3 . 1.759(3) ?
  S1 C11 . 1.808(3) ?
  S2 C4 . 1.775(2) ?
  S2 C12 . 1.825(3) ?
  N1 C2 . 1.320(4) ?
  N1 C10 . 1.364(4) ?
  C2 C3 . 1.426(3) ?
  C2 H2 .  .9500 ?
  C3 C4 . 1.383(4) ?
  C4 C5 . 1.429(3) ?
  C5 C10 . 1.425(3) ?
  C5 C6 . 1.434(4) ?
  C6 C7 . 1.337(4) ?
  C6 H6 .  .9500 ?
  C7 C8 . 1.403(4) ?
  C7 H7 .  .9500 ?
  C8 C9 . 1.374(5) ?
  C8 H8 .  .9500 ?
  C9 C10 . 1.418(4) ?
  C9 H9 .  .9500 ?
  C11 H11A .  .9800 ?
  C11 H11B .  .9800 ?
  C11 H11C .  .9800 ?
  C12 C13 . 1.464(3) ?
  C12 H12A .  .9900 ?
  C12 H12B .  .9900 ?
  C13 C14 . 1.181(4) ?
  C14 H14 .  .9500 ?
_cod_database_code 2010615