Self-Healing Hyper-Cross-Linked Metal-Organic Polyhedra (HCMOPs) Membranes with Antimicrobial Activity and Highly Selective Separation Properties.
Liu, Jinjin; Duan, Wenjie; Song, Jie; Guo, Xiuxiu; Wang, Zhifang; Shi, Xinlei; Liang, Jiajie; Wang, Juan; Cheng, Peng; Chen, Yao; Zaworotko, Michael J.; Zhang, Zhenjie; Journal of the American Chemical Society 141 (2019) 12064–12070; doi:10.1021/jacs.9b05155

data_4128544
_publ_section_title
;
 Self-Healing Hyper-Cross-Linked Metal-Organic Polyhedra (HCMOPs)
 Membranes with Antimicrobial Activity and Highly Selective Separation
 Properties.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12064
_journal_page_last               12070
_journal_paper_doi               10.1021/jacs.9b05155
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C143.99 H119.99 Cl6 N12 O40 Zr12'
_chemical_formula_weight         3965.54
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   43.0260(4)
_cell_length_b                   43.0260(4)
_cell_length_c                   43.0260(4)
_cell_measurement_reflns_used    8475
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.0490
_cell_measurement_theta_min      3.2790
_cell_volume                     79651.3(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            48942
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.371
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             15760
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         3432
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0850
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1533P)^2^+509.4318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2644
_refine_ls_wR_factor_ref         0.2810
_reflns_number_gt                2351
_reflns_number_total             3432
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9b05155_si_007.cif
_cod_data_source_block           p180811c
_cod_original_cell_volume        79651.3(12)
_cod_database_code               4128544
_platon_squeeze_void_probe_radius 1.20