Synthesis of sexithiophene-bridged cage compound: a new class of three-dimensionally expanded oligothiophenes.
Adachi, Kazuhiko; Hirao, Yasukazu; Matsumoto, Kouzou; Kubo, Takashi; Kurata, Hiroyuki; Organic letters 16 (2014) 5870–5873; doi:10.1021/ol5027816

data_1518157
_publ_section_title
;
 Synthesis of sexithiophene-bridged cage compound: a new class of
 three-dimensionally expanded oligothiophenes.
;
_journal_issue                   22
_journal_name_full               'Organic letters'
_journal_page_first              5870
_journal_page_last               5873
_journal_paper_doi               10.1021/ol5027816
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C106 H136 S12'
_chemical_formula_weight         1794.87
_chemical_name_common
;
Beta-ethano-linked bis(sexithienyl) cycle
;
_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                100.8821(15)
_cell_angle_beta                 113.4271(16)
_cell_angle_gamma                110.000(3)
_cell_formula_units_Z            1
_cell_length_a                   14.1021(9)
_cell_length_b                   14.4560(9)
_cell_length_c                   15.5321(16)
_cell_measurement_reflns_used    19474
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      54.98
_cell_measurement_theta_min      6.03
_cell_volume                     2529.1(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
;
Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku/Varimax Rapid/007HF'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25200
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         11479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0698
_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^)+(0.1219P)^2^+0.0185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1813
_refine_ls_wR_factor_ref         0.1938
_reflns_number_gt                8891
_reflns_number_total             11479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol5027816_si_001.cif
_cod_data_source_block           Cycle6T
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

 Adding full bibliography for 1518156--1518157.cif.
;
_cod_original_cell_volume        2529.1(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1518157