Self-assembly of a covalent organic cage with exceptionally large and symmetrical interior cavity: the role of entropy of symmetry
Pawel Skowronek; Beata Warzajtis; Urszula Rychlewska; Jacek Gawronski; Chem.Commun. 49 (2013) 2524–; doi:10.1039/c3cc39098e

data_7108987
_publ_section_title
;
 Self-assembly of a covalent organic cage with exceptionally large and
 symmetrical interior cavity: the role of entropy of symmetry
;
_journal_name_full               Chem.Commun.
_journal_page_first              2524
_journal_paper_doi               10.1039/c3cc39098e
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C192 H240 N24 O12, 12(O)'
_chemical_formula_sum            'C192 H240 N24 O24'
_chemical_formula_weight         3268.08
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-11-07 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   25.7826(5)
_cell_length_b                   25.7826(5)
_cell_length_c                   25.6888(7)
_cell_measurement_reflns_used    13703
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      51.7299
_cell_measurement_theta_min      2.4207
_cell_volume                     17076.4(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies (2011)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies (2011)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies (2011)
;
_computing_molecular_graphics
;
Mercury (Bruno, et al. 2002)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            61966
_diffrn_reflns_theta_full        44.49
_diffrn_reflns_theta_max         44.49
_diffrn_reflns_theta_min         4.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.338
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro (Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm, Agilent Technologies 2011)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
;
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.114
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.7(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6726
_refine_ls_number_restraints     151
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1572P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2269
_refine_ls_wR_factor_ref         0.2396
_reflns_number_gt                4536
_reflns_number_total             6726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc39098e.txt
_cod_data_source_block           tetr
_cod_original_sg_symbol_H-M      P-42(1)c
_cod_database_code               7108987