1,8-Bis(2-thienyl)-1,3,5,7-octatetrayne
Sarkar, Abhijit; Komatsu, Kyoji; Okada, Shuji; Matsuda, Hiro; Nakanishi, Hachiro; Acta Crystallographica Section C 54 (1998) 1519–1521; doi:10.1107/S0108270198005605

data_2007725
_publ_section_title
;
 1,8-Bis(2-thienyl)-1,3,5,7-octatetrayne
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1519
_journal_page_last               1521
_journal_paper_doi               10.1107/S0108270198005605
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C16 H6 S2'
_chemical_formula_sum            'C16 H6 S2'
_chemical_formula_weight         262.00
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'International Tables (1974)'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.005(2)
_cell_length_b                   16.556(2)
_cell_length_c                   3.9270(10)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      1.0
_cell_volume                     642.0(2)
_computing_cell_refinement       Crystan-GM
_computing_data_collection       'Crystan-GM (Mackay et al., 1994)'
_computing_data_reduction        Crystan-GM
_computing_molecular_graphics    Crystan-GM
_computing_publication_material  Crystan-GM
_computing_structure_refinement  SIR
_computing_structure_solution    'SIR (Altomare et al., 1994)'
_diffrn_measurement_device       'MacScience MXC18'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           ' Mo K\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1793
_diffrn_reflns_theta_max         26.43
_diffrn_standards_decay_%        0.6
_diffrn_standards_interval_count 205
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.39
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.805
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1293
_refine_ls_R_factor_obs          0.074
_refine_ls_shift/esd_max         0.083
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          1293
_reflns_number_total             1293
_reflns_observed_criterion       refl_observed_if_F_>_1.00_sigma(F)
_cod_data_source_file            fr1072.cif
_cod_data_source_block           fr1072
_cod_depositor_comments
;
 Marking atoms 'S1', 'C4', 'H4' and 'C1', 'S4' as belonging to disorder
 groups '1' and '2' respectively after consulting the original publication.
 The occupancy of the hydrogen atom 'H4' was changed from '1' to '0.874' to
 match the occupancy of the atom 'C4' that it is attached to. Atom 'C1' was
 marked as having one attached hydrogen atom.

 Antanas Vaitkus,
 2017-09-06

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:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 11 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F)]' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/[\s^2^(F)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007725