Stabilization of liquid active guests via nanoconfinement into a flexible microporous metal–organic framework
Mazzeo, Paolo P.; Balestri, Davide; Bacchi, Alessia; Pelagatti, Paolo; CrystEngComm 23 (2021) 7262–7269; doi:10.1039/D1CE00899D

data_7243490
_publ_section_title
;
 Stabilization of liquid active guests via nanoconfinement into a flexible
 microporous metal--organic framework
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              7262
_journal_page_last               7269
_journal_paper_doi               10.1039/D1CE00899D
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C130.35 H132.3 N8.95 O22.3 Zn3'
_chemical_formula_weight         2377.15
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-07-08 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                94.896(3)
_cell_angle_beta                 102.406(8)
_cell_angle_gamma                89.986(14)
_cell_formula_units_Z            4
_cell_length_a                   21.473(5)
_cell_length_b                   21.5530(9)
_cell_length_c                   26.886(2)
_cell_measurement_reflns_used    7123
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.853
_cell_measurement_theta_min      3.321
_cell_volume                     12106(3)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_data_reduction        'XDS (Kabsch, 2010) - CCP4 (Evans, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         27.818
_diffrn_reflns_theta_min         0.767
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_exptl_absorpt_coefficient_mu    0.638
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       block
_exptl_crystal_F_000             4982
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.284
_refine_diff_density_min         -1.155
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3874
_refine_ls_number_reflns         59226
_refine_ls_number_restraints     1950
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0619P)^2^+20.3849P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1462
_reflns_Friedel_coverage         0.000
_reflns_number_gt                53253
_reflns_number_total             59226
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00899d2.cif
_cod_data_source_block           pum168@carvacrol
_cod_depositor_comments
'Adding full bibliography for 7243489--7243491.cif.'
_cod_original_formula_sum        'C130.35 H132.30 N8.95 O22.30 Zn3'
_cod_database_code               7243490
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.939
_shelx_estimated_absorpt_t_max   0.969
_shelx_res_checksum              11849
_shelx_hkl_checksum              13929