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_7715950
_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            'C72 H67 Cu12 N39 O61'
_chemical_formula_weight         3217.12
_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   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2js08m
_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            2
_cell_length_a                   18.4268(6)
_cell_length_b                   18.4268(6)
_cell_length_c                   22.5112(11)
_cell_measurement_reflns_used    8810
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2170
_cell_measurement_theta_min      2.2080
_cell_volume                     6619.6(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0796
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30374
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         2.214
_exptl_absorpt_coefficient_mu    1.987
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.139
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3987
_refine_ls_number_restraints     465
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0715
_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^)+(0.1600P)^2^+0.5560P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2015
_refine_ls_wR_factor_ref         0.2294
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2598
_reflns_number_total             3987
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01040j2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7715950--7715952.cif.'
_cod_original_cell_volume        6619.6(5)
_cod_database_code               7715950
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.755
_shelx_estimated_absorpt_t_max   0.755
_shelx_res_checksum              72519
_platon_squeeze_void_probe_radius 1.20