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_4111307
_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            'C150.5 H208 S10'
_chemical_formula_weight         2337.90
_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'
_cell_angle_alpha                82.04(1)
_cell_angle_beta                 71.83(1)
_cell_angle_gamma                67.93(1)
_cell_formula_units_Z            2
_cell_length_a                   17.764(2)
_cell_length_b                   19.503(3)
_cell_length_c                   23.440(4)
_cell_measurement_reflns_used    19056
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      2.2
_cell_volume                     7148.4(19)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  'teXsan Ver. 2.0'
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 28.57
_diffrn_measured_fraction_theta_full 0.8186
_diffrn_measured_fraction_theta_max 0.8186
_diffrn_measurement_device_type  'Rigaku/MSC Saturn CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            66326
_diffrn_reflns_theta_full        30.95
_diffrn_reflns_theta_max         30.95
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2542.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.90
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.989
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     1396
_refine_ls_number_reflns         11825
_refine_ls_R_factor_gt           0.1349
_refine_ls_shift/su_max          6.8424
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.09000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2967
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja067077tsi20061003_041357.cif
_cod_data_source_block           '_Nakano'
_cod_original_cell_volume        7148.6(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C150.50 H208 S10 '
_cod_database_code               4111307