Giant Macrocycles Composed of Thiophene, Acetylene, and Ethylene Building Blocks
Kazumi Nakao; Masayuki Nishimura; Tomoya Tamachi; Yoshiyuki Kuwatani; Hitoshi Miyasaka; Tohru Nishinaga; Masahiko Iyoda; Journal of the American Chemical Society 128 (2006) 16740–16747; doi:10.1021/ja067077t

data_4111308
_publ_section_title
;
 Giant Macrocycles Composed of Thiophene, Acetylene, and Ethylene Building
 Blocks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16740
_journal_page_last               16747
_journal_paper_doi               10.1021/ja067077t
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C98 H118 S6'
_chemical_formula_weight         1488.28
_chemical_name_systematic
; 
 ? 
;
_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                92.382(18)
_cell_angle_beta                 91.375(17)
_cell_angle_gamma                87.532(14)
_cell_formula_units_Z            2
_cell_length_a                   13.030(2)
_cell_length_b                   28.034(5)
_cell_length_c                   12.037(3)
_cell_measurement_temperature    123(2)
_cell_volume                     4388.0(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.1504
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            24204
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.9783
_exptl_absorpt_correction_T_min  0.9065
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         20108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.1894
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1888
_reflns_number_gt                8728
_reflns_number_total             20108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja067077tsi20061003_041445.cif
_cod_data_source_block           6mer
_cod_original_cell_volume        4387.8(14)
_cod_database_code               4111308