On/off porosity switching and post-assembly modifications of Cu4L4 metal‒organic polyhedra
Bloch, Witold M.; Babarao, Ravichandar; Schneider, Matthew L.; Chemical Science 11 (2020) 3664–3671; doi:10.1039/D0SC00070A

data_1557512
_publ_section_title
;
 On/off porosity switching and post-assembly modifications of Cu4L4
 metal--organic polyhedra
;
_journal_issue                   14
_journal_name_full               'Chemical Science'
_journal_page_first              3664
_journal_page_last               3671
_journal_paper_doi               10.1039/D0SC00070A
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C168 H124 Cu4 N12 O20'
_chemical_formula_weight         2884.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-12-03 deposited with the CCDC.	2020-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.37(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   21.168(4)
_cell_length_c                   23.760(5)
_cell_measurement_reflns_used    26835
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.55
_cell_measurement_theta_min      0.68
_cell_volume                     10014(4)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1473
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
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_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            115160
_diffrn_reflns_point_group_measured_fraction_full 0.950
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_diffrn_reflns_theta_full        24.413
_diffrn_reflns_theta_max         24.413
_diffrn_reflns_theta_min         1.131
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.472
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.957
_exptl_crystal_description       plate
_exptl_crystal_F_000             2984
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DMF, ether'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
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_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.0007(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)'
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_refine_ls_number_restraints     723
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1807
_refine_ls_R_factor_gt           0.1220
_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^)+(0.1771P)^2^+62.9553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3456
_refine_ls_wR_factor_ref         0.3929
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8850
_reflns_number_total             15671
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc00070a2.cif
_cod_data_source_block           3
_cod_depositor_comments
;Adding full bibliography for 1557506--1557512.cif.

 Adding full bibliography for 1557506--1557512.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1557512
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_platon_squeeze_void_probe_radius 1.20