Oppositely-charged coordination cages form a Type I porous ionic liquid with two pore sizes
Adorinni, Simone; Ryan, Hugh; Ma, Lillian; Ronson, Tanya; Gaikwad, Sudhakar; Rossi, Barbara; Nasi, Lucia; Nitschke, Jonathan; Marchesan, Silvia; Materials Horizons  (2026) –; doi:10.1039/D5MH02121A

data_1576821
_publ_section_title
;
 Oppositely-charged coordination cages form a type I porous ionic liquid
 with two pore sizes.
;
_journal_issue                   10
_journal_name_full               'Materials horizons'
_journal_page_first              5004
_journal_page_last               5009
_journal_paper_doi               10.1039/d5mh02121a
_journal_volume                  13
_journal_year                    2026
_chemical_formula_moiety
;
'C180 H156 N24 O84 S24 Fe4, 16K, 84.5(H2 O), 0.5(C3 H6 O)'
;
_chemical_formula_sum            'C181.5 H328 Fe4 K16 N24 O169 S24'
_chemical_formula_weight         7169.10
_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
;
2026-02-09 deposited with the CCDC.	2026-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.5730(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   49.73510(16)
_cell_length_b                   37.80240(8)
_cell_length_c                   40.72020(11)
_cell_measurement_reflns_used    91115
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2111107892
_cell_measurement_theta_min      0.603024002548
_cell_volume                     62270.6(3)
_computing_cell_refinement
'DIALS 2theta refinement, DIALS 1.14.11-gcbedd378c-release'
_computing_data_collection       'GDA - generic data acquisition software'
_computing_data_reduction
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.14.11-gcbedd378c-release (Winter, G. et al., 2018)
pointless (Evans, P., 2006)
XIA2 0.5.900-ga3de5862-dials-1.14 (Winter, G., 2010)
;
_computing_molecular_graphics    Pymol
_computing_publication_material  Wingx
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Fixed \c 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Diamond Light Source Beamline I19-1'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            320873
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         25.503
_diffrn_reflns_theta_min         0.976
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.958637417924
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CCP4 7.0.075: AIMLESS, version 0.7.4 : 13/12/18
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       block
_exptl_crystal_F_000             29832
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.629
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       0.00042(3)
_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)'
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4373
_refine_ls_number_reflns         63348
_refine_ls_number_restraints     8681
_refine_ls_restrained_S_all      1.297
_refine_ls_R_factor_all          0.1527
_refine_ls_R_factor_gt           0.1216
_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^)+(0.2000P)^2^+75.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3318
_refine_ls_wR_factor_ref         0.3577
_reflns_Friedel_coverage         0.000
_reflns_number_gt                40633
_reflns_number_total             63348
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5mh02121a2.cif
_cod_data_source_block           hprkssc
_cod_depositor_comments          'Adding full bibliography for 1576821.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C181.50 H328 Fe4 K16 N24 O169 S24'
_cod_database_code               1576821
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.889
_shelx_estimated_absorpt_t_max   0.942
_shelx_res_checksum              4352