#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/42/2104213.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_2104213
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            'C4.572 D4.572 S1.143'
_chemical_formula_weight         88
_chemical_name_common            thiophene
_chemical_name_systematic        'deuterated thiophene'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   5.52260(10)
_cell_length_b                   7.62000(9)
_cell_length_c                   10.2688(2)
_cell_measurement_temperature    155
_cell_volume                     432.134(13)
_computing_molecular_graphics    Diamond
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      155
_diffrn_measurement_device_type  'powder diffractometer'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     2.45000
_refine_ls_number_parameters     31
_refine_ls_number_reflns         130
_refine_ls_number_restraints     0
_cod_data_source_file            kd5024.cif
_cod_data_source_block           155K
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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 

Manual corrections:
_cell_formula_units_Z            4
_chemical_formula_sum            'C4 D4 S'
but the number is 8 instead, modified also the weight formula to account 
for extra atoms ordering
16-5-2013 Luca
;
_cod_original_cell_volume        432.133(13)
_cod_original_sg_symbol_H-M      'P B N M'
_cod_database_code               2104213
_cod_database_fobs_code          2104213
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z+1/2
-x,-y,z+1/2
-x,-y,-z
-x+1/2,y+1/2,z
x+1/2,-y+1/2,z+1/2
x,y,-z+1/2
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 -0.05910 0.19653 0.14236 0.00000 Uani 1.000(6)
C PI2 0.16548 0.09378 0.19029 0.00000 Uani 1.000(6)
C PI3 -0.18083 0.24668 0.27285 0.00000 Uani 1.000(6)
C PI4 0.16595 0.08872 0.32713 0.00000 Uani 1.000(6)
C PI5 -0.04248 0.18074 0.37682 0.00000 Uani 1.000(6)
D PI6 0.30443 0.03325 0.13434 0.00000 Uani 1.000(6)
D PI7 -0.34291 0.31904 0.28868 0.00000 Uani 1.000(6)
D PI8 0.29779 0.02727 0.38690 0.00000 Uani 1.000(6)
D PI9 -0.08188 0.19489 0.47742 0.00000 Uani 1.000(6)
S PJ1 -0.11123 0.28002 0.26437 0.00000 Uani 0.057(5)
C PJ2 -0.00876 0.22302 0.13068 0.00000 Uani 0.057(5)
C PJ3 -0.01573 0.13209 0.35387 0.00000 Uani 0.057(5)
C PJ4 0.12345 0.06661 0.14529 0.00000 Uani 0.057(5)
C PJ5 0.11925 0.01188 0.27962 0.00000 Uani 0.057(5)
D PJ6 -0.02799 0.28558 0.03865 0.00000 Uani 0.057(5)
D PJ7 -0.04102 0.11561 0.45583 0.00000 Uani 0.057(5)
D PJ8 0.21414 -0.00301 0.07025 0.00000 Uani 0.057(5)
D PJ9 0.20649 -0.10270 0.31494 0.00000 Uani 0.057(5)
S PK1 0.10677 0.10793 0.16597 0.00000 Uani 0.086(5)
C PK2 0.17544 0.15948 0.30693 0.00000 Uani 0.086(5)
C PK3 -0.16169 0.16543 0.16035 0.00000 Uani 0.086(5)
C PK4 -0.02651 0.23426 0.36910 0.00000 Uani 0.086(5)
C PK5 -0.22941 0.23784 0.28088 0.00000 Uani 0.086(5)
D PK6 0.34443 0.14463 0.35542 0.00000 Uani 0.086(5)
D PK7 -0.28575 0.15576 0.08143 0.00000 Uani 0.086(5)
D PK8 -0.03294 0.28180 0.46616 0.00000 Uani 0.086(5)
D PK9 -0.40255 0.28832 0.30547 0.00000 Uani 0.086(5)
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
