#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010287.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_2010287
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  1956
_journal_page_last  1958
_publ_section_title
;
N-Methylthiocarbamoyltetrathiafulvalene at 150 K
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Howard, Judith A.K.'
  'Batsanov, Andrei S.'
  'Bryce, Martin R.'
  'Heaton, Julie N.'
_chemical_formula_sum            'C8 H7 N S5'
_[local]_cod_chemical_formula_sum_orig 'C8 H7 N1 S5'
_chemical_formula_structural  'TTF-C(=S)NHMe'
_chemical_formula_weight  277.45
_symmetry_cell_setting  Monoclinic
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  11.947(3)
_cell_length_b  8.300(3)
_cell_length_c  11.031(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.74(2)
_cell_angle_gamma  90.00
_cell_volume  1093.7(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.685
_diffrn_ambient_temperature  150(2)
_refine_ls_R_factor_obs  0.0290
_refine_ls_wR_factor_obs  0.0722
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  S1 0.70583(5) 0.24833(8) 0.41090(6) 0.0222(2) Uani d . 1 . S
  S2 0.62551(6) -0.00325(8) 0.24133(6) 0.0238(2) Uani d . 1 . S
  S3 0.45335(6) 0.27483(8) 0.52132(6) 0.0253(2) Uani d . 1 . S
  S4 0.37148(6) 0.04362(9) 0.33602(6) 0.0277(2) Uani d . 1 . S
  S5 0.94172(6) 0.40710(10) 0.38440(6) 0.0331(2) Uani d . 1 . S
  N 0.9344(2) 0.3074(3) 0.1569(2) 0.0261(5) Uani d . 1 . N
  C1 0.5916(2) 0.1330(3) 0.3573(2) 0.0201(5) Uani d . 1 . C
  C2 0.7831(2) 0.2165(3) 0.2773(2) 0.0187(5) Uani d . 1 . C
  C3 0.7458(2) 0.0991(3) 0.2034(2) 0.0200(5) Uani d . 1 . C
  C4 0.4865(2) 0.1485(3) 0.3988(2) 0.0207(5) Uani d . 1 . C
  C5 0.3086(2) 0.2629(4) 0.4948(3) 0.0310(6) Uani d . 1 . C
  C6 0.2727(2) 0.1602(4) 0.4121(3) 0.0330(7) Uani d . 1 . C
  C7 0.8872(2) 0.3083(3) 0.2645(2) 0.0200(5) Uani d . 1 . C
  C8 1.0431(3) 0.3780(5) 0.1334(3) 0.0362(7) Uani d . 1 . C
  H0 0.902(3)  0.257(4)  0.107(3)  0.037(10) Uiso d . 1 . H
  H3 0.783(2)  0.063(4)  0.135(3)  0.026(8) Uiso d . 1 . H
  H5 0.263(3)  0.330(4)  0.545(3)  0.036(9) Uiso d . 1 . H
  H6 0.207(3)  0.143(4)  0.392(3)  0.027(8) Uiso d . 1 . H
  H8A 1.041(3)  0.496(4)  0.142(3)  0.033(8) Uiso d . 1 . H
  H8B 1.096(3)  0.329(5)  0.188(3)  0.047(10) Uiso d . 1 . H
  H8C 1.061(3)  0.354(5)  0.058(4)  0.059(12) Uiso d . 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 0.0262(3) 0.0262(3) 0.0143(3) -0.0050(3) 0.0010(2) -0.0035(2)
  S2 0.0308(3) 0.0228(3) 0.0180(3) -0.0059(3) 0.0026(3) -0.0045(3)
  S3 0.0334(4) 0.0226(3) 0.0199(3) -0.0004(3) 0.0047(3) -0.0008(3)
  S4 0.0272(3) 0.0317(4) 0.0241(4) -0.0079(3) 0.0001(3) -0.0005(3)
  S5 0.0383(4) 0.0418(4) 0.0193(4) -0.0174(3) -0.0011(3) -0.0056(3)
  N 0.0254(12) 0.0324(12) 0.0204(12) -0.0080(10) 0.0023(9) -0.0026(10)
  C1 0.0250(12) 0.0216(12) 0.0138(12) -0.0034(10) 0.0006(9) 0.0000(10)
  C2 0.0216(12) 0.0205(12) 0.0138(12) 0.0011(9) -0.0002(9) 0.0011(9)
  C3 0.0226(12) 0.0217(12) 0.0159(12) 0.0009(10) 0.0010(10) 0.0011(10)
  C4 0.0262(12) 0.0198(12) 0.0159(12) -0.0032(10) -0.0011(10) 0.0017(10)
  C5 0.0280(14) 0.036(2) 0.029(2) 0.0041(12) 0.0112(12) 0.0076(13)
  C6 0.0232(14) 0.046(2) 0.030(2) -0.0033(13) 0.0038(12) 0.0067(13)
  C7 0.0208(12) 0.0206(11) 0.0185(13) 0.0009(10) -0.0007(10) 0.0010(10)
  C8 0.029(2) 0.050(2) 0.030(2) -0.0121(14) 0.0097(13) -0.004(2)
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 C1 . 1.763(3) yes
  S1 C2 . 1.769(2) yes
  S2 C3 . 1.726(3) yes
  S2 C1 . 1.758(3) yes
  S3 C5 . 1.753(3) yes
  S3 C4 . 1.760(3) yes
  S4 C6 . 1.749(3) yes
  S4 C4 . 1.761(3) yes
  S5 C7 . 1.680(3) yes
  N C7 . 1.321(3) yes
  N C8 . 1.450(4) yes
  C1 C4 . 1.348(3) yes
  C2 C3 . 1.343(3) yes
  C2 C7 . 1.467(3) yes
  C5 C6 . 1.317(5) yes
_cod_database_code 2010287