Self-sorting of porous Cu<sub>4</sub>L<sub>2</sub>L'<sub>2</sub> metal-organic cages composed of isomerisable ligands.
Markwell-Heys, Adrian W; Schneider, Matthew L.; Madridejos, Jenica Marie L.; Metha, Gregory F.; Bloch, Witold M.; Chemical communications (Cambridge, England) 57 (2021) 2915–2918; doi:10.1039/d0cc08076d

data_7127963
_publ_section_title
;
 Self-sorting of porous Cu<sub>4</sub>L<sub>2</sub>L'<sub>2</sub>
 metal-organic cages composed of isomerisable ligands.
;
_journal_issue                   23
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2915
_journal_page_last               2918
_journal_paper_doi               10.1039/d0cc08076d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C90 H62 Cu4 N8 O20'
_chemical_formula_weight         1829.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-01-21 deposited with the CCDC.	2021-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                111.23(3)
_cell_angle_beta                 102.10(3)
_cell_angle_gamma                91.91(3)
_cell_formula_units_Z            1
_cell_length_a                   13.937(3)
_cell_length_b                   14.389(3)
_cell_length_c                   15.592(3)
_cell_measurement_reflns_used    14679
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      14.12
_cell_measurement_theta_min      0.67
_cell_volume                     2829.3(13)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'ADSC Quantum 315r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.924
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34790
_diffrn_reflns_point_group_measured_fraction_full 0.924
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_min         1.443
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  0.4344
_exptl_absorpt_correction_T_min  0.3396
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             934
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_platon_squeeze_details          '15.5 MeOH molecules'
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         9841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0603
_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^)+(0.1107P)^2^+1.3802P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1832
_refine_ls_wR_factor_ref         0.1916
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7875
_reflns_number_total             9841
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc08076d2.cif
_cod_data_source_block           1a_MeOH
_cod_depositor_comments
'Adding full bibliography for 7127961--7127966.cif.'
_cod_original_cell_volume        2829.3(12)
_cod_database_code               7127963
_shelx_shelxl_version_number     2018/3
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              10487
_shelx_hkl_checksum              47740
_shelx_fab_checksum              44669