#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:01:59 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301802 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/42/2104212.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2104212
loop_
_publ_author_name
'Damay, F.'
'Rodríguez-Carvajal, J.'
'André, D.'
'Dunstetter, F.'
'Szwarc, H.'
_publ_section_title
;
 Orientational ordering in the low-temperature stable phases of
 deuterated thiophene
;
_journal_coeditor_code           KD5024
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              589
_journal_page_last               595
_journal_paper_doi               10.1107/S0108768108015103
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         'C4 D4 S'
_chemical_formula_structural     C4D4S
_chemical_formula_sum            'C4 D4 S'
_chemical_formula_weight         88
_chemical_name_common            thiophene
_chemical_name_systematic        'deuterated thiophene'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 89.989(5)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   11.02171(18)
_cell_length_b                   7.42951(10)
_cell_length_c                   10.09755(18)
_cell_measurement_temperature    1.5
_cell_volume                     826.85(2)
_computing_molecular_graphics    Diamond
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      1.5
_diffrn_measurement_device_type  'powder diffractometer'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     2.45000
_refine_ls_number_parameters     41
_refine_ls_number_reflns         517
_refine_ls_number_restraints     0
_cod_data_source_file            kd5024.cif
_cod_data_source_block           1.5K
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2104212
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
loop_
_atom_site_type_symbol
_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_occupancy
S PI1 -0.17951 0.18477 -0.13171 0.00000 Uani 1.00000
C PI2 -0.06055 0.08679 -0.09409 0.00000 Uani 1.00000
C PI3 -0.22465 0.24905 0.00544 0.00000 Uani 1.00000
C PI4 -0.04340 0.09635 0.04367 0.00000 Uani 1.00000
C PI5 -0.14216 0.19401 0.10358 0.00000 Uani 1.00000
D PI6 0.00247 0.02005 -0.15700 0.00000 Uani 1.00000
D PI7 -0.30427 0.32336 0.02905 0.00000 Uani 1.00000
D PI8 0.03035 0.04109 0.09761 0.00000 Uani 1.00000
D PI9 -0.14956 0.21899 0.20674 0.00000 Uani 1.00000
S PJ1 -0.08508 -0.22948 -0.40628 0.00000 Uani 1.00000
C PJ2 -0.19950 -0.11649 -0.43733 0.00000 Uani 1.00000
C PJ3 -0.02907 -0.25148 -0.54585 0.00000 Uani 1.00000
C PJ4 -0.20499 -0.08196 -0.57407 0.00000 Uani 1.00000
C PJ5 -0.10243 -0.16320 -0.63939 0.00000 Uani 1.00000
D PJ6 -0.26699 -0.06805 -0.37098 0.00000 Uani 1.00000
D PJ7 0.05156 -0.32038 -0.57383 0.00000 Uani 1.00000
D PJ8 -0.27338 -0.00769 -0.62391 0.00000 Uani 1.00000
D PJ9 -0.08654 -0.15569 -0.74289 0.00000 Uani 1.00000
S PO1 0.32839 0.17870 0.11259 0.00000 Uani 1.00000
C PO2 0.45091 0.08624 0.08155 0.00000 Uani 1.00000
C PO3 0.28830 0.24106 -0.02688 0.00000 Uani 1.00000
C PO4 0.47418 0.09675 -0.05511 0.00000 Uani 1.00000
C PO5 0.37631 0.18994 -0.12038 0.00000 Uani 1.00000
D PO6 0.51230 0.02235 0.14785 0.00000 Uani 1.00000
D PO7 0.20837 0.31172 -0.05483 0.00000 Uani 1.00000
D PO8 0.55143 0.04496 -0.10494 0.00000 Uani 1.00000
D PO9 0.37317 0.21469 -0.22381 0.00000 Uani 1.00000
S PP1 0.40797 -0.25333 -0.58597 0.00000 Uani 1.00000
C PP2 0.29691 -0.13415 -0.55291 0.00000 Uani 1.00000
C PP3 0.47166 -0.26450 -0.44970 0.00000 Uani 1.00000
C PP4 0.29974 -0.08721 -0.41809 0.00000 Uani 1.00000
C PP5 0.40491 -0.16566 -0.35596 0.00000 Uani 1.00000
D PP6 0.22630 -0.08964 -0.61681 0.00000 Uani 1.00000
D PP7 0.55293 -0.33331 -0.42389 0.00000 Uani 1.00000
D PP8 0.23525 -0.00644 -0.36750 0.00000 Uani 1.00000
D PP9 0.42682 -0.14935 -0.25435 0.00000 Uani 1.00000
loop_
_atom_type_symbol
_atom_type_scat_source
S V.F._Sears_Neutron_News_3_26_(1992)
C V.F._Sears_Neutron_News_3_26_(1992)
D V.F._Sears_Neutron_News_3_26_(1992)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
PI3 PI1 PI2 91.90 yes
PI1 PI2 PI4 112.0 yes
PI1 PI2 PI6 121.0 yes
PI2 PI4 PI5 120.0 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
PI1 PI2 1.717 yes
PI2 PI4 1.368 yes
PI4 PI5 1.442 yes
PI2 PI6 1.072 yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 120984
2 PubChem 139063862
