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_8000206
_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_moiety         'C46 H54 O2 S4'
_chemical_formula_sum            'C46 H54 O2 S4'
_chemical_formula_weight         767.13
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                113.921(7)
_cell_angle_beta                 100.286(7)
_cell_angle_gamma                93.039(7)
_cell_formula_units_Z            1
_cell_length_a                   5.8691(6)
_cell_length_b                   14.2212(15)
_cell_length_c                   14.2606(14)
_cell_measurement_reflns_used    3645
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.877
_cell_measurement_theta_min      0.830
_cell_volume                     1060.1(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0643
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11990
_diffrn_reflns_theta_full        67.82
_diffrn_reflns_theta_max         67.82
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    2.326
_exptl_absorpt_correction_T_max  0.8769
_exptl_absorpt_correction_T_min  0.8304
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-needle
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0932P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1510
_reflns_number_gt                2486
_reflns_number_total             3645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jz500925r_si_001.cif
_cod_data_source_block           'data_4tiof_2nd_xtal_rt_0m'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 8000206--8000207.cif.
;
_cod_original_cell_volume        1060.09(19)
_cod_database_code               8000206