Improved stability of a metallic state in benzothienobenzothiophene-based molecular conductors: an effective increase of dimensionality with hydrogen bonds.
Higashino, Toshiki; Ueda, Akira; Yoshida, Junya; Mori, Hatsumi; Chemical communications (Cambridge, England) 53 (2017) 3426–3429; doi:10.1039/c7cc00784a

data_7119697
_publ_section_title
;
 Improved stability of a metallic state in benzothienobenzothiophene-based
 molecular conductors: an effective increase of dimensionality with
 hydrogen bonds.
;
_journal_issue                   24
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3426
_journal_page_last               3429
_journal_paper_doi               10.1039/c7cc00784a
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C16 H12 O2 S2'
_chemical_formula_sum            'C16 H12 O2 S2'
_chemical_formula_weight         300.39
_space_group_IT_number           2
_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
;
2017-01-25 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                104.975(4)
_cell_angle_beta                 102.681(4)
_cell_angle_gamma                99.616(4)
_cell_formula_units_Z            4
_cell_length_a                   10.676(4)
_cell_length_b                   10.861(4)
_cell_length_c                   13.225(5)
_cell_measurement_reflns_used    2704
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.01
_cell_volume                     1403.9(9)
_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 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0253
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9091
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             624.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     392
_refine_ls_number_reflns         4827
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0920P)^2^+0.1008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1727
_reflns_number_gt                3186
_reflns_number_total             4828
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c7cc00784a2.cif
_cod_data_source_block           BTBTOMe2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_refinement_flags' value 'pdu' changed to 'PDU' according
to
/usr/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 (25
times).

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7119694--7119698.cif.
;
_cod_original_cell_volume        1404.0(9)
_cod_database_code               7119697