Solvents regulate the packing porosity of a bilayer metal-organic cage.
Pan, Ting; Wu, Yanxin; Duan, Yuefeng; Duan, Jingui; Dalton transactions (Cambridge, England : 2003) 53 (2024) 9106–9111; doi:10.1039/d4dt01040j

data_7715951
_publ_section_title
;
 Solvents regulate the packing porosity of a bilayer metal-organic cage.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9106
_journal_page_last               9111
_journal_paper_doi               10.1039/d4dt01040j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C48 H49.5 Cu6 N24 O17.5'
_chemical_formula_weight         1623.85
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc2js0bp
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-04-09 deposited with the CCDC.	2024-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   19.3815(10)
_cell_length_b                   19.3815(10)
_cell_length_c                   22.130(2)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.941
_cell_measurement_theta_min      2.204
_cell_volume                     7199.2(8)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51952
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.098
_diffrn_reflns_theta_max         25.098
_diffrn_reflns_theta_min         1.213
_exptl_absorpt_coefficient_mu    1.817
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       block
_exptl_crystal_F_000             3278
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.644
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.0011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         4355
_refine_ls_number_restraints     516
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0535
_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^)+(0.1400P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1647
_refine_ls_wR_factor_ref         0.1782
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3354
_reflns_number_total             4355
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01040j2.cif
_cod_data_source_block           a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7715950--7715952.cif.'
_cod_original_cell_volume        7199.2(10)
_cod_original_formula_sum        'C48 H49.50 Cu6 N24 O17.50'
_cod_database_code               7715951
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.785
_shelx_estimated_absorpt_t_max   0.798
_shelx_res_checksum              27647
_platon_squeeze_void_probe_radius 1.20