#------------------------------------------------------------------------------
#$Date: 2025-08-19 08:12:48 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301798 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/02/2010263.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_2010263
loop_
_publ_author_name
'Pelletier, M.'
'Brisse, F.'
_publ_section_title
;
 Bithiophene at 133 K
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1942
_journal_page_last               1945
_journal_paper_doi               10.1107/S010827019301011X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C8 H6 S2'
_chemical_formula_weight         166.26
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
;
Cromer & Mann (1968) (S,C) and Stewart, Davidson & Simpson (1965) (H)
;
_cell_angle_alpha                90.
_cell_angle_beta                 106.72(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   7.734(4)
_cell_length_b                   5.729(3)
_cell_length_c                   8.933(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     379.1(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\=\a
_diffrn_radiation_wavelength     0.710688
_diffrn_reflns_av_R_equivalents  3.3
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2387
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <2.6
_diffrn_standards_interval_count 400
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.5
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      1.42
_exptl_crystal_density_method    'flotation in ZnCl~2~ solution'
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.147
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     49
_refine_ls_number_reflns         606
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.09
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s(I)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.064
_reflns_number_observed          606
_reflns_number_total             671
_reflns_observed_criterion       I>=1.96\s(I)
_cod_data_source_file            cd1056.cif
_cod_data_source_block           cd1056a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s(I)' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1/\s(I)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        379.0(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010263
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S1 .25109(12) .82728(15) .12408(10) .0294
C2 .0753(4) 1.0206(5) .0687(3) .0201
C3 .0981(4) 1.2170(5) .1717(3) .0180
C4 .2649(5) 1.1860(6) .2945(4) .0277
C5 .3575(5) .9888(6) .2833(4) .0283
H3 .0176 1.3453 .1611 .032(3)
H4 .3068 1.2954 .3769 .041(3)
H5 .4688 .9460 .3561 .028(3)
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
S1 C2 C3 112.5(2) yes
C2 C3 C4 108.0(3) yes
C3 C4 C5 114.9(3) yes
C4 C5 S1 112.1(3) yes
C5 S1 C2 92.5(2) yes
S1 C2 C2' 121.2(2) yes
C3 C2 C2' 126.4(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C2 1.713(3) yes
C2 C3 1.432(4) yes
C3 C4 1.444(5) yes
C4 C5 1.357(5) yes
C5 S1 1.698(4) yes
C2 C2' 1.448(4) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 68120
