Chiral, triformylphenol-derived salen-type [4 + 6] organic cages.
Petryk, M.; Szymkowiak, J.; Gierczyk, B.; Spólnik, G; Popenda, Ł; Janiak, A.; Kwit, M.; Organic & biomolecular chemistry 14 (2016) 7495–7499; doi:10.1039/c6ob01429a

data_7155201
_publ_section_title
;
 Chiral, triformylphenol-derived salen-type [4 + 6] organic cages.
;
_journal_issue                   31
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              7495
_journal_page_last               7499
_journal_paper_doi               10.1039/c6ob01429a
_journal_volume                  14
_journal_year                    2016
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C72 H80 N12 O4'
_chemical_formula_sum            'C72 H80 N12 O4'
_chemical_formula_weight         1177.48
_space_group_crystal_system      cubic
_space_group_IT_number           210
_space_group_name_Hall           'F 4d 2 3'
_space_group_name_H-M_alt        'F 41 3 2'
_symmetry_space_group_name_Hall  'F 4d 2 3'
_symmetry_space_group_name_H-M   'F 41 3 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-01 deposited with the CCDC.
2016-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.8942(5)
_cell_length_b                   24.8942(5)
_cell_length_c                   24.8942(5)
_cell_measurement_reflns_used    3810
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.734
_cell_measurement_theta_min      3.075
_cell_volume                     15427.5(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.5357
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14070
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.396
_diffrn_reflns_theta_max         53.396
_diffrn_reflns_theta_min         3.075
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.014
_exptl_crystal_description       tetrahedral
_exptl_crystal_F_000             5024
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
Approx. four molecules of xylene have been sqeezed
;
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details
;
 Flack x determined using 250 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.431
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         772
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.436
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.1104
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2882
_refine_ls_wR_factor_ref         0.2918
_reflns_Friedel_coverage         0.526
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                748
_reflns_number_total             772
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ob01429a2.cif
_cod_data_source_block           cage6_squeezed
_cod_depositor_comments          'Adding full bibliography for 7155201.cif.'
_cod_original_cell_volume        15427.5(9)
_cod_database_code               7155201
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              24529
_solvent_exptl_crystal_recrystallization_method 'commercial xylene mixture'