Photophysical properties and excited state dynamics of 4,7-dithien-2-yl-2,1,3-benzothiadiazole
Iagatti, Alessandro; Patrizi, Barbara; Basagni, Andrea; Marcelli, Agnese; Alessi, Andrea; Zanardi, Stefano; Fusco, Roberto; Salvalaggio, Mario; Bussotti, Laura; FOGGI, Paolo; Phys. Chem. Chem. Phys.  (2017) –; doi:10.1039/C6CP08721C

data_7228159
_publ_section_title
;
 Photophysical properties and excited state dynamics of
 4,7-dithien-2-yl-2,1,3-benzothiadiazole
;
_journal_name_full               'Phys. Chem. Chem. Phys.'
_journal_paper_doi               10.1039/C6CP08721C
_journal_year                    2017
_chemical_formula_structural     'C14 H7.6 N2 S3'
_chemical_formula_sum            'C14 H8 N2 S3'
_chemical_formula_weight         296.88
_chemical_name_common            DTBT
_chemical_name_systematic
; 
'4,7-dithien-2-yl-2,1,3-benzothiadiazole'
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_audit_update_record
;
2016-09-09 deposited with the CCDC.
2017-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.969(1)
_cell_length_b                   12.775(1)
_cell_length_c                   20.278(1)
_cell_measurement_reflns_used    16731
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     2582.5(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Diamond V3.2K'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22691
_diffrn_reflns_theta_full        25.057
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.557
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       fiber
_exptl_crystal_F_000             1204
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.997
_refine_ls_goodness_of_fit_obs   1.091
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_restrained_S_obs      1.091
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_obs          0.0511
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1018P)^2^+0.4725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1767
_refine_ls_wR_factor_obs         0.1483
_reflns_number_observed          2263
_reflns_number_total             3766
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            c6cp08721c2.cif
_cod_data_source_block           dtb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1018P)^2^+0.4725P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.1018P)^2^+0.4725P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        2582.6(1)
_cod_original_sg_symbol_H-M      Pcab
_cod_database_code               7228159