A tubular macrocycle from covalently linked anthracenes and meta-phenylene spacers
Keita Hagiwara; Yoshihisa Sei; Munetaka Akita; Michito Yoshizawa; Chem.Commun. 48 (2012) 7678–; doi:10.1039/c2cc31383a

data_7108069
_publ_section_title
;
 A tubular macrocycle from covalently linked anthracenes and
 meta-phenylene spacers
;
_journal_name_full               Chem.Commun.
_journal_page_first              7678
_journal_paper_doi               10.1039/c2cc31383a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C112 H92 Cl12 O12'
_chemical_formula_weight         2055.26
_chemical_name_systematic
;
?
;
_space_group_IT_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.404(2)
_cell_angle_beta                 102.159(2)
_cell_angle_gamma                90.147(2)
_cell_formula_units_Z            1
_cell_length_a                   9.2507(13)
_cell_length_b                   15.609(2)
_cell_length_c                   17.265(2)
_cell_measurement_temperature    90(2)
_cell_volume                     2425.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11489
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_T_max  0.9839
_exptl_absorpt_correction_T_min  0.9230
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.610
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         8368
_refine_ls_number_restraints     1142
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0881
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1406P)^2^+6.2105P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2378
_refine_ls_wR_factor_ref         0.2598
_reflns_number_gt                6236
_reflns_number_total             8368
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc31383a.txt
_cod_data_source_block           kh150rev
_cod_original_cell_volume        2425.7(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7108069