Influence of the oxidation level on the electronic, morphological and charge transport properties of novel dithienothiophene S-oxide and S,S-dioxide inner core oligomers
Santato, Clara; Favaretto, Laura; Melucci, Manuela; Zanelli, Alberto; Gazzano, Massimo; Monari, Magda; Isik, Dilek; Banville, David; Bertolazzi, Simone; Loranger, Sébastien; Cicoira, Fabio; Journal of Materials Chemistry 20 (2010) 669–; doi:10.1039/b917587c

data_7215495
_publ_section_title
;
 Influence of the oxidation level on the electronic, morphological and
 charge transport properties of novel dithienothiophene S-oxide and
 S,S-dioxide inner core oligomers
;
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              669
_journal_paper_doi               10.1039/b917587c
_journal_volume                  20
_journal_year                    2010
_chemical_formula_sum            'C30 H36 O2 S5'
_chemical_formula_weight         588.89
_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                80.407(2)
_cell_angle_beta                 87.018(2)
_cell_angle_gamma                88.813(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2754(15)
_cell_length_b                   11.6067(19)
_cell_length_c                   14.374(2)
_cell_measurement_temperature    296(2)
_cell_volume                     1523.6(4)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SCHAKAL99 (Keller 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.906
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16795
_diffrn_reflns_theta_full        28.56
_diffrn_reflns_theta_max         28.56
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         7060
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0830P)^2^+0.3846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1924
_reflns_number_gt                3156
_reflns_number_total             7060
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917587c.txt
_cod_data_source_block           red_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 
;
_cod_original_cell_volume        1523.7(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7215495