Multifunctional π-Expanded Macrocyclic Oligothiophene 6-Mers and Related Macrocyclic Oligomers.
Iyoda, Masahiko; Tanaka, Keita; Shimizu, Hideyuki; Hasegawa, Masashi; Nishinaga, Tohru; Nishiuchi, Tomohiko; Kunugi, Yoshihito; Ishida, Takayuki; Otani, Hiroyuki; Sato, Hiroyasu; Inukai, Koji; Tahara, Kazukuni; Tobe, Yoshito; Journal of the American Chemical Society 136 (2014) 2389–2396; doi:10.1021/ja4101744

data_4120547
_publ_section_title
;
 Multifunctional \p-Expanded Macrocyclic Oligothiophene 6-Mers and Related
 Macrocyclic Oligomers.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2389
_journal_page_last               2396
_journal_paper_doi               10.1021/ja4101744
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C90 H118 S6'
_chemical_formula_sum            'C90 H118 S6'
_chemical_formula_weight         1392.28
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                117.032(2)
_cell_angle_beta                 106.648(2)
_cell_angle_gamma                95.350(2)
_cell_formula_units_Z            1
_cell_length_a                   13.536(3)
_cell_length_b                   13.731(3)
_cell_length_c                   13.837(3)
_cell_measurement_temperature    173
_cell_volume                     2118.2(8)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        Unknown
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17208
_diffrn_reflns_theta_full        23.32
_diffrn_reflns_theta_max         23.32
_diffrn_reflns_theta_min         1.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             754.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.90
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6035
_refine_ls_number_restraints     64
_refine_ls_R_factor_gt           0.0981
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1813P)^2^+4.7791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3164
_reflns_number_gt                4212
_reflns_number_total             6035
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja4101744_si_003.cif
_cod_data_source_block           6mer.all_
_cod_database_code               4120547