Solid-State Conformation, Molecular Packing, and Electrical and Optical Properties of Processable β-Methylated Sexithiophenes
Giovanna Barbarella; Massimo Zambianchi; Luciano Antolini; Paolo Ostoja; Piera Maccagnani; Alessandro Bongini; Elisabeth A. Marseglia; Emilio Tedesco; Giuseppe Gigli; Roberto Cingolani; Journal of the American Chemical Society 121 (1999) 8920–8926; doi:10.1021/ja9916512

data_4116547
_publ_section_title
;
 Solid-State Conformation, Molecular Packing, and Electrical and Optical
 Properties of Processable \b-Methylated Sexithiophenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8920
_journal_page_last               8926
_journal_paper_doi               10.1021/ja9916512
_journal_volume                  121
_journal_year                    1999
_chemical_compound_source        synthesis
_chemical_formula_sum            'C28 H22 S6'
_chemical_formula_weight         550.82
_chemical_name_systematic
; 
 4',3'',4''',3''''-tetramethyl-2,2':5,2'':5'',2''':5''',2'''':5'''',2'''''.-
 sexithiophene (triclinic form)
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                99.47(2)
_cell_angle_beta                 91.62(2)
_cell_angle_gamma                107.08(2)
_cell_formula_units_Z            1
_cell_length_a                   7.595(2)
_cell_length_b                   7.680(2)
_cell_length_c                   11.438(3)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      4.5
_cell_volume                     627.0(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4RA-M18X diffractometer'
_diffrn_measurement_method       'theta-two(theta) scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode : 52 KV, 100 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3047
_diffrn_reflns_theta_max         26.93
_diffrn_reflns_theta_min         1.81
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       'transparent prisms'
_exptl_crystal_F_000             286
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.053
_refine_ls_goodness_of_fit_obs   1.072
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2459
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.178
_refine_ls_restrained_S_obs      1.075
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_obs          0.0388
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+0.2496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1165
_refine_ls_wR_factor_obs         0.0957
_reflns_number_observed          2034
_reflns_number_total             2460
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9916512_3.cif
_cod_data_source_block           Compound2T
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+0.2496P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+0.2496P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        626.9(3)
_cod_database_code               4116547