Bithiophene at 133 K
Pelletier, M.; Brisse, F.; Acta Crystallographica Section C 50 (1994) 1942–1945; doi:10.1107/S010827019301011X

data_2010263
_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