Structure–Photoluminescence Correlation for Two Crystalline Polymorphs of a Thiophene–Phenylene Co-Oligomer with Bulky Terminal Substituents
Nicolini, Tommaso; Famulari, Antonino; Gatti, Teresa; Martí-Rujas, Javier; Villafiorita-Monteleone, Francesca; Canesi, Eleonora V.; Meinardi, Francesco; Botta, Chiara; Parisini, Emilio; Meille, Stefano Valdo; Bertarelli, Chiara; The Journal of Physical Chemistry Letters 5 (2014) 2171–; doi:10.1021/jz500925r

data_8000207
_publ_section_title
;
 Structure--Photoluminescence Correlation for Two Crystalline Polymorphs
 of a Thiophene--Phenylene Co-Oligomer with Bulky Terminal Substituents
;
_journal_issue                   13
_journal_name_full               'The Journal of Physical Chemistry Letters'
_journal_page_first              2171
_journal_paper_doi               10.1021/jz500925r
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C23 H27 O S2'
_chemical_formula_weight         383.57
_space_group_IT_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_creation_method           SHELXL-97
_cell_angle_alpha                82.176(14)
_cell_angle_beta                 77.112(12)
_cell_angle_gamma                76.890(13)
_cell_formula_units_Z            4
_cell_length_a                   10.0773(16)
_cell_length_b                   12.626(2)
_cell_length_c                   17.705(4)
_cell_measurement_temperature    296(2)
_cell_volume                     2130.0(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0816
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23751
_diffrn_reflns_theta_full        66.08
_diffrn_reflns_theta_max         66.08
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    2.315
_exptl_absorpt_correction_T_max  0.9131
_exptl_absorpt_correction_T_min  0.6298
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.091
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         7154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1575
_refine_ls_R_factor_gt           0.0890
_refine_ls_shift/su_max          3.340
_refine_ls_shift/su_mean         0.076
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1747P)^2^+0.5530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2615
_refine_ls_wR_factor_ref         0.3180
_reflns_number_gt                3753
_reflns_number_total             7154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jz500925r_si_002.cif
_cod_data_source_block           'data_ht_thioph_tomm_2_0m'
_cod_depositor_comments
'Adding full bibliography for 8000206--8000207.cif.'
_cod_original_cell_volume        2129.9(7)
_cod_database_code               8000207