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_1557511
_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            'C108 H72 Cu4 O24 S4'
_chemical_formula_weight         2136.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                 102.26(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.151(3)
_cell_length_b                   32.563(7)
_cell_length_c                   26.766(5)
_cell_measurement_reflns_used    31413
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      0.66
_cell_volume                     12052(4)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0824
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            56711
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        23.260
_diffrn_reflns_theta_max         23.260
_diffrn_reflns_theta_min         1.251
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4368
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMSO'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         8490
_refine_ls_number_restraints     1092
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1605P)^2^+11.4199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2226
_refine_ls_wR_factor_ref         0.2406
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6260
_reflns_number_total             8490
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc00070a2.cif
_cod_data_source_block           1b
_cod_depositor_comments
;Adding full bibliography for 1557506--1557512.cif.

 Adding full bibliography for 1557506--1557512.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1557511
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              76267
_shelx_fab_checksum              10107
_platon_squeeze_void_probe_radius 1.20