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_4123786
_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,(4/3)C H6 N3 Cl, C3 H7 N O'
_chemical_formula_sum            'C397 H585 Cl12 N51 O87'
_chemical_formula_weight         7889.62
_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                   26.577(2)
_cell_length_b                   26.577(2)
_cell_length_c                   59.934(4)
_cell_measurement_temperature    110
_cell_volume                     36662(5)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0589
_diffrn_reflns_av_sigmaI/netI    0.1124
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -78
_diffrn_reflns_number            72734
_diffrn_reflns_theta_full        27.69
_diffrn_reflns_theta_max         27.69
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12591
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.63
_platon_squeeze_details          ' '
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.61(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1621
_refine_ls_number_reflns         31850
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.2234
_refine_ls_R_factor_gt           0.1138
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0.136
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2938
_refine_ls_wR_factor_ref         0.3461
_reflns_number_gt                11818
_reflns_number_total             31850
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b02552_si_003.cif
_cod_data_source_block           1
_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        36661(4)
_cod_original_sg_symbol_H-M      R3
_cod_database_code               4123786