The longest oligothiophene ever examined by X-ray structure analysis
Azumi, Reiko; Mena-Osteritz, Elena; Boese, Roland; Benet-Buchholz, Jordi; Bäuerle, Peter; Journal of Materials Chemistry 16 (2006) 728–; doi:10.1039/b513427g

data_7203145
_publ_section_title
;
 The longest oligothiophene ever examined by X-ray structure analysis
;
_journal_issue                   8
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              728
_journal_paper_doi               10.1039/b513427g
_journal_volume                  16
_journal_year                    2006
_chemical_formula_sum            'C120 H170 S12'
_chemical_formula_weight         1997.28
_chemical_name_systematic
;
Dodecithiophene
;
_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                87.830(11)
_cell_angle_beta                 84.549(9)
_cell_angle_gamma                72.903(10)
_cell_formula_units_Z            1
_cell_length_a                   9.617(3)
_cell_length_b                   13.895(3)
_cell_length_c                   21.695(6)
_cell_measurement_reflns_used    31197
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      1.79
_cell_volume                     2758.3(13)
_computing_cell_refinement       'Siemens SAINT program Vers.4.050'
_computing_data_collection       'Siemens SMART CCD area detector system'
_computing_data_reduction        'Siemens SAINT program Vers.4.050'
_computing_molecular_graphics    'Siemens SHELXL-97 UNIX VERSION Release 97-1'
_computing_publication_material  'Siemens SHELXL-97 UNIX VERSION Release 97-1'
_computing_structure_refinement  'Siemens SHELXL-97 UNIX VERSION Release 97-1'
_computing_structure_solution    'Siemens SHELXL-97 UNIX VERSION Release 97-1'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Siemens SMART CCD area detector system
four axis platform,
M18X-HF MACScience Co., Ltd. rotation anode 50KV/250mA
;
_diffrn_measurement_method
;
Omega data collection at 0.3 deg scan width,
three runs with 667 frames, phi = 0,90,180,(deg)
two run with 1207 frames, phi = 88, 180 deg
;
_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  0.1733
_diffrn_reflns_av_sigmaI/netI    0.2604
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14350
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Siemens SADABS program multi-scan V2.03
R.H. Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1082
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.007
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.796
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         7202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.796
_refine_ls_R_factor_all          0.1777
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                2741
_reflns_number_total             7202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b513427g.txt
_cod_data_source_block           olithi0m
_cod_original_cell_volume        2758.3(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203145