Crystallisation kinetics in thin films of dihexyl-terthiophene: the appearance of polymorphic phases
Wedl, Bernhard; Resel, Roland; Leising, Günther; Kunert, Birgit; Salzmann, Ingo; Oehzelt, Martin; Koch, Norbert; Vollmer, Antje; Duhm, Steffen; Werzer, Oliver; Gbabode, Gabin; Sferrazza, Michele; Geerts, Yves; RSC Advances 2 (2012) 4404–; doi:10.1039/c2ra20272g

data_7238626
_publ_section_title
;
 Crystallisation kinetics in thin films of dihexyl-terthiophene: the
 appearance of polymorphic phases
;
_journal_issue                   10
_journal_name_full               'RSC Advances'
_journal_page_first              4404
_journal_paper_doi               10.1039/c2ra20272g
_journal_volume                  2
_journal_year                    2012
_chemical_formula_sum            'C24 H32 S3'
_chemical_formula_weight         416.68
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 97.817(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   23.9436(7)
_cell_length_b                   5.6253(2)
_cell_length_c                   52.4024(16)
_cell_measurement_temperature    283(2)
_cell_volume                     6992.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      283(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            41151
_diffrn_reflns_theta_full        23.50
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_T_max  0.9932
_exptl_absorpt_correction_T_min  0.8959
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         10355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1528
_refine_ls_R_factor_gt           0.0600
_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^)+(0.0729P)^2^+4.5708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1821
_reflns_number_gt                4899
_reflns_number_total             10355
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ra20272g.txt
_cod_data_source_block           matrix_0m
_cod_database_code               7238626