Synthesis, Properties, and OFET Characteristics of 5,5'-Di(2-azulenyl)-2,2'-bithiophene (DAzBT) and 2,5-Di(2-azulenyl)-thieno[3,2-b]thiophene (DAzTT).
Yamaguchi, Yuji; Maruya, Yukihiro; Katagiri, Hiroshi; Nakayama, Ken-Ichi; Ohba, Yoshihiro; Organic letters 14 (2012) 2316–2319; doi:10.1021/ol3007327

data_1507636
_publ_section_title
;
 Synthesis, Properties, and OFET Characteristics of
 5,5'-Di(2-azulenyl)-2,2'-bithiophene (DAzBT) and
 2,5-Di(2-azulenyl)-thieno[3,2-b]thiophene (DAzTT).
;
_journal_issue                   9
_journal_name_full               'Organic letters'
_journal_page_first              2316
_journal_page_last               2319
_journal_paper_doi               10.1021/ol3007327
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C28 H18 S2'
_chemical_formula_sum            'C28 H18 S2'
_chemical_formula_weight         418.54
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.65(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.055(6)
_cell_length_b                   7.542(8)
_cell_length_c                   21.60(2)
_cell_measurement_reflns_used    2175
_cell_measurement_temperature    103
_cell_measurement_theta_max      27.4584
_cell_measurement_theta_min      3.7916
_cell_volume                     981.6(17)
_computing_cell_refinement       'CrystalClear (Rigaku In., 2008)'
_computing_data_collection       'CrystalClear (Rigaku In., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku In., 2008)'
_computing_molecular_graphics    'PLATON(Spek, 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita, Kabuto et al ., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0999
_diffrn_reflns_av_sigmaI/netI    0.0814
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11402
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         3.30
_diffrn_standards_number         5111
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0849
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1117P)^2^+0.7111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2043
_refine_ls_wR_factor_ref         0.2321
_reflns_number_gt                1539
_reflns_number_total             2267
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol3007327_si_002.cif
_cod_data_source_block           dazbt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 
;
_cod_original_cell_volume        981.6(18)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               1507636