Alternating 2,6-/3,5-Substituted Pyridine-Acetylene Macrocycles: π-Stacking Self-Assemblies Enhanced by Intermolecular Dipole-Dipole Interaction.
Abe, Hajime; Ohtani, Kohei; Suzuki, Daiki; Chida, Yusuke; Shimada, Yuta; Matsumoto, Shinya; Inouye, Masahiko; Organic letters 16 (2014) 828–831; doi:10.1021/ol403579e

data_1513505
_publ_section_title
;
 Alternating 2,6-/3,5-Substituted Pyridine-Acetylene Macrocycles:
 \p-Stacking Self-Assemblies Enhanced by Intermolecular Dipole-Dipole
 Interaction.
;
_journal_issue                   3
_journal_name_full               'Organic letters'
_journal_page_first              828
_journal_page_last               831
_journal_paper_doi               10.1021/ol403579e
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C54.50 H42.50 Cl1.50 N6 O3'
_chemical_formula_sum            'C54.5 H42.5 Cl1.5 N6 O3'
_chemical_formula_weight         882.65
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            12
_cell_length_a                   21.1359(7)
_cell_length_b                   21.1359(7)
_cell_length_c                   40.1543(19)
_cell_measurement_reflns_used    11871
_cell_measurement_temperature    223
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      1.93
_cell_volume                     15534.7(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, ????)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 14.629
_diffrn_measured_fraction_theta_full 1.026
_diffrn_measured_fraction_theta_max 1.026
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            32972
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5532.00
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3157
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0795P)^2^+30.9948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1630
_reflns_number_gt                3011
_reflns_number_total             3157
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol403579e_si_002.cif
_cod_data_source_block           toyama_t-butyl_CHCl3_AcOEt
_cod_original_cell_volume        15534.7(11)
_cod_original_sg_symbol_H-M      'R -3 c:H'
_cod_original_formula_sum        'C54.50 H42.50 Cl1.50 N6 O3'
_cod_database_code               1513505