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_4001359
_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            'C20 H12 S5'
_chemical_formula_weight         412.60
_chemical_name_systematic
; 
 3,2':5',2'':5'',2''':5''',3''''-quinquethiophene
;
_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                 90.0780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.6053(5)
_cell_length_b                   41.913(3)
_cell_length_c                   11.0306(7)
_cell_measurement_reflns_used    9097
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      28.025
_cell_measurement_theta_min      2.352
_cell_volume                     3516.1(4)
_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      203(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.915
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21616
_diffrn_reflns_theta_full        26.22
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         0.97
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  606
_diffrn_standards_number         348
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  0.9869
_exptl_absorpt_correction_T_min  0.8794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0769P)^2^+3.5069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                7076
_reflns_number_total             7915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm0701658si20070118_063602.cif
_cod_data_source_block           beta5T-5b
_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_sg_symbol_H-M      P2(1)/c
_cod_database_code               4001359