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_4120548
_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         'C126 H168 S9'
_chemical_formula_sum            'C126 H168 S9'
_chemical_formula_weight         1971.25
_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                99.030(7)
_cell_angle_beta                 90.771(6)
_cell_angle_gamma                107.277(8)
_cell_formula_units_Z            2
_cell_length_a                   14.5307(13)
_cell_length_b                   16.0648(14)
_cell_length_c                   26.561(2)
_cell_measurement_reflns_used    31051
_cell_measurement_temperature    93
_cell_measurement_theta_max      72.42
_cell_measurement_theta_min      3.12
_cell_volume                     5835.2(9)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_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            41040
_diffrn_reflns_theta_full        43.02
_diffrn_reflns_theta_max         43.02
_diffrn_reflns_theta_min         3.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.924
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2136.00
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.591
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1097
_refine_ls_number_reflns         8463
_refine_ls_number_restraints     709
_refine_ls_R_factor_gt           0.2360
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.5506
_reflns_number_gt                3117
_reflns_number_total             8463
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja4101744_si_004.cif
_cod_data_source_block           KITASATO_HASEGAWA
_cod_original_cell_volume        5835.3(10)
_cod_database_code               4120548