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_1557509
_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            'C53 H31 Cu2 N O12'
_chemical_formula_weight         1000.87
_space_group_crystal_system      monoclinic
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_audit_update_record
;
2019-12-03 deposited with the CCDC.	2020-03-05 downloaded from the CCDC.
;
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_theta_min         3.346
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
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_exptl_absorpt_correction_T_min  0.97362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.886
_exptl_crystal_description       block
_exptl_crystal_F_000             4080
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DMF, water'
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_gt           0.0758
_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^)+(0.0880P)^2^+69.6675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2011
_refine_ls_wR_factor_ref         0.2289
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9097
_reflns_number_total             15144
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc00070a2.cif
_cod_data_source_block           1c
_cod_depositor_comments
;Adding full bibliography for 1557506--1557512.cif.

 Adding full bibliography for 1557506--1557512.cif.
;
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_database_code               1557509
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              70096
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