Di- and tetramethoxy benzothienobenzothiophenes: substitution position effects on the intermolecular interactions, crystal packing and transistor properties
Higashino, Toshiki; Ueda, Akira; Mori, Hatsumi; New Journal of Chemistry 43 (2019) 884–; doi:10.1039/C8NJ04251A

data_7057995
_publ_section_title
;
 Di- and tetramethoxy benzothienobenzothiophenes: substitution position
 effects on the intermolecular interactions, crystal packing and
 transistor properties
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              884
_journal_paper_doi               10.1039/C8NJ04251A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C18 H16 O4 S3'
_chemical_formula_sum            'C18 H16 O4 S3'
_chemical_formula_weight         392.50
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2017-03-24 deposited with the CCDC.
2018-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                95.972(5)
_cell_angle_beta                 95.420(6)
_cell_angle_gamma                90.091(6)
_cell_formula_units_Z            4
_cell_length_a                   8.573(3)
_cell_length_b                   11.488(4)
_cell_length_c                   18.172(7)
_cell_measurement_reflns_used    3566
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.03
_cell_volume                     1771.9(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11249
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             816.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.410
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     461
_refine_ls_number_reflns         6067
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0833P)^2^+0.6059P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1977
_reflns_number_gt                3553
_reflns_number_total             6068
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8nj04251a2.cif
_cod_data_source_block           dithiin_7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_refinement_flags' value 'pdu' changed to 'PDU' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (2
times).

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7057995--7057996.cif.
;
_cod_database_code               7057995