Structure and Electrical Properties of Unsubstituted Oligothiophenes End-Capped at the β-Position
Chisaka, Jiro; Lu, Ming; Nagamatsu, Shuichi; Chikamatsu, Masayuki; Yoshida, Yuji; Goto, Midori; Azumi, Reiko; Yamashita, Masafumi; Yase, Kiyoshi; Chemistry of Materials 19 (2007) 2694–; doi:10.1021/cm0701658

data_4001360
_publ_section_title
;
 Structure and Electrical Properties of Unsubstituted Oligothiophenes
 End-Capped at the \b-Position
;
_journal_issue                   10
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2694
_journal_paper_doi               10.1021/cm0701658
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'C24 H14 S6'
_chemical_formula_weight         494.71
_chemical_name_systematic
; 
 3,2':5',2'':5'',2''':5''',2'''':5'''',3'''''-sexithiophene 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 91.434(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.447(2)
_cell_length_b                   7.7159(7)
_cell_length_c                   5.9918(6)
_cell_measurement_reflns_used    4052
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      28.078
_cell_measurement_theta_min      2.640
_cell_volume                     1037.45(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating unit'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0128
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5963
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         0.91
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  810
_diffrn_standards_number         132
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  0.9802
_exptl_absorpt_correction_T_min  0.8242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0855P)^2^+1.4147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1511
_reflns_number_gt                2096
_reflns_number_total             2318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm0701658si20070118_063602.cif
_cod_data_source_block           beta6T-c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1037.44(17)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4001360