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_4120546
_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         'C84 H112 S6'
_chemical_formula_sum            'C84 H112 S6'
_chemical_formula_weight         1314.17
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90.000
_cell_angle_beta                 109.913(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   13.769(5)
_cell_length_b                   18.431(12)
_cell_length_c                   16.014(6)
_cell_measurement_reflns_used    537
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.15
_cell_volume                     3821(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2011)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 14.629
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            64192
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424.00
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.580
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     630
_refine_ls_number_reflns         8711
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0552
_reflns_number_gt                8458
_reflns_number_total             8711
_reflns_threshold_expression     F>2.0\s(F)
_cod_data_source_file            ja4101744_si_002.cif
_cod_data_source_block           '_c6mer'
_cod_database_code               4120546