Discrete stacking of aromatic oligoamide macrocycles.
Wu, Xiangxiang; Liu, Rui; Sathyamoorthy, Bharathwaj; Yamato, Kazuhiro; Liang, Guoxing; Shen, Lin; Ma, Sufang; Sukumaran, Dinesh K.; Szyperski, Thomas; Fang, Weihai; He, Lan; Chen, Xuebo; Gong, Bing; Journal of the American Chemical Society 137 (2015) 5879–5882; doi:10.1021/jacs.5b02552

data_4123787
_publ_section_title
;
 Discrete stacking of aromatic oligoamide macrocycles.
;
_journal_issue                   18
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5879
_journal_page_last               5882
_journal_paper_doi               10.1021/jacs.5b02552
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         '(4/3)C96 H135 N9 O21, C3 H7 N O, C H Cl3'
_chemical_formula_sum            'C396 H564 Cl9 N39 O87'
_chemical_formula_weight         7577.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   26.449(7)
_cell_length_b                   26.449(7)
_cell_length_c                   59.41(3)
_cell_measurement_temperature    110
_cell_volume                     35992(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0876
_diffrn_reflns_av_sigmaI/netI    0.1369
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       77
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            71245
_diffrn_reflns_theta_full        27.83
_diffrn_reflns_theta_max         27.83
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12186
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.30
_platon_squeeze_details          ' '
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.7(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.801
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1528
_refine_ls_number_reflns         27563
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      0.808
_refine_ls_R_factor_all          0.1864
_refine_ls_R_factor_gt           0.0913
_refine_ls_shift/su_max          o.096
_refine_ls_shift/su_mean         0.043
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2397
_refine_ls_wR_factor_ref         0.2791
_reflns_number_gt                9056
_reflns_number_total             27563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b02552_si_002.cif
_cod_data_source_block           110530a_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        35991(22)
_cod_original_sg_symbol_H-M      R3
_cod_original_formula_sum        'C396 H564 N39 O87 Cl9'
_cod_database_code               4123787