#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006220.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_2006220
loop_
_publ_author_name
'Nerenz, Heiko'
'Grahn, Walter'
'Jones, Peter G.'
_publ_section_title
;
 Thieno[2,3-c]pyridine, the First Structure of a Thienopyridine
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              787
_journal_page_last               789
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C7 H5 N S'
_chemical_formula_weight         135.18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   5.7618(6)
_cell_length_b                   14.4939(18)
_cell_length_c                   14.5031(18)
_cell_measurement_temperature    173(2)
_cell_volume                     1211.2(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.483
_refine_ls_R_factor_obs          .0263
_refine_ls_wR_factor_obs         .0756
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2006220
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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 .02488(19) .0211(2) .0264(2) -.00019(12) -.00324(12) .00178(13)
C2 .0271(7) .0242(6) .0230(6) -.0069(5) .0008(5) -.0017(5)
C3 .0212(6) .0298(7) .0218(6) -.0051(5) -.0003(5) -.0007(5)
C3a .0203(6) .0247(7) .0177(5) -.0010(5) .0021(5) -.0002(5)
C4 .0230(7) .0293(7) .0266(7) .0039(5) -.0006(5) .0021(6)
C5 .0303(7) .0231(7) .0339(7) .0034(5) .0011(6) .0019(6)
N6 .0303(6) .0229(6) .0320(6) -.0029(4) -.0012(5) -.0001(5)
C7 .0234(7) .0256(7) .0258(6) -.0022(5) -.0025(5) -.0001(5)
C7a .0211(6) .0226(6) .0196(6) -.0005(5) .0009(5) .0004(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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
S1 .72927(6) .23357(2) .42064(2) .02413(13) Uani d . 1 . S
C2 .4785(2) .20149(10) .36376(9) .0247(3) Uani d . 1 . C
H2 .4350 .1389 .3546 .030 Uiso calc R 1 . H
C3 .3497(2) .27326(9) .33350(9) .0243(3) Uani d . 1 . C
H3 .2065 .2668 .3016 .029 Uiso calc R 1 . H
C3a .4542(2) .36029(9) .35510(8) .0209(3) Uani d . 1 . C
C4 .3828(2) .45077(10) .33607(9) .0263(3) Uani d . 1 . C
H4 .2415 .4624 .3044 .032 Uiso calc R 1 . H
C5 .5226(2) .52206(9) .36435(10) .0291(3) Uani d . 1 . C
H5 .4723 .5831 .3514 .035 Uiso calc R 1 . H
N6 .7268(2) .51179(9) .40931(9) .0284(3) Uani d . 1 . N
C7 .7961(2) .42622(10) .42837(9) .0249(3) Uani d . 1 . C
H7 .9382 .4175 .4604 .030 Uiso calc R 1 . H
C7a .6663(2) .34896(9) .40279(8) .0211(3) Uani d . 1 . C
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 C2 . 1.7276(14) y
S1 C7a . 1.7308(13) y
C2 C3 . 1.351(2) y
C3 C3a . 1.433(2) y
C3a C4 . 1.402(2) y
C3a C7a . 1.414(2) y
C4 C5 . 1.373(2) y
C5 N6 . 1.354(2) y
N6 C7 . 1.332(2) y
C7 C7a . 1.397(2) y