Hierarchical 2D honeycomb-like network from barium-seamed nanocapsules
Sikligar, Kanishka; Kelley, Steven Paul; Baker, Gary A.; Atwood, Jerry L.; Chemical Communications  (2023) –; doi:10.1039/D3CC03374K

data_7132239
_publ_section_title
;
 Hierarchical 2D honeycomb-like network from barium-seamed nanocapsules
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC03374K
_journal_year                    2023
_chemical_formula_moiety
'(C542 H719 Ba16 N21 O131), 23(H2 O), 26.5(C3 H7 N O)'
_chemical_formula_sum            'C621.5 H950.5 Ba16 N44.5 O180.5'
_chemical_formula_weight         14131.15
_chemical_properties_physical    Moisture-sensitive,Efflorescent
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-09-18 deposited with the CCDC.	2023-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   33.701(4)
_cell_length_b                   33.701(4)
_cell_length_c                   106.519(12)
_cell_measurement_reflns_used    9827
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.92
_cell_measurement_theta_min      2.37
_cell_volume                     104772(2)
_computing_cell_refinement       'Bruker Apex3 V.2016.9-0/SAINT V8.37A'
_computing_data_collection       'Bruker Apex3 V.2016.9-0'
_computing_data_reduction        'Bruker Apex3 V.2016.9-0/SAINT V8.37A'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1900
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       106
_diffrn_reflns_limit_l_min       -106
_diffrn_reflns_number            255726
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        20.923
_diffrn_reflns_theta_max         20.923
_diffrn_reflns_theta_min         1.035
_diffrn_source                   'Sealed Source Mo with TRIUMPH optics'
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.6083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       tablet
_exptl_crystal_F_000             43986
_exptl_crystal_recrystallization_method 'Spontaneously from reaction mixture'
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_refine_diff_density_max         2.002
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1187
_refine_ls_number_reflns         12371
_refine_ls_number_restraints     1681
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.2102
_refine_ls_R_factor_gt           0.1337
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1476P)^2^+5662.0942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3130
_refine_ls_wR_factor_ref         0.3845
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7126
_reflns_number_total             12371
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc03374k2.cif
_cod_data_source_block           s1_sq
_cod_original_cell_volume        104770(25)
_cod_original_formula_sum        'C621.50 H950.50 Ba16 N44.50 O180.50'
_cod_database_code               7132239
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.773
_shelx_estimated_absorpt_t_max   0.893
_shelx_res_checksum              56513
_shelx_hkl_checksum              95758
_shelx_fab_checksum              37460