A cationic fcu-lanthanide MOF enhances the uptake of iodine vapour at room temperature
Zwanziger, Clara; do Pim, Walace D.; Kitos, Alexandros A.; Ovens, Jeffrey S.; Pallister, Peter J.; Murugesu, Muralee; Chemical Communications  (2022) –; doi:10.1039/D2CC03299F

data_7130934
_publ_section_title
;
 A cationic fcu-lanthanide MOF enhances the uptake of iodine vapour at
 room temperature
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03299F
_journal_year                    2022
_chemical_formula_moiety         'C60 H57 Dy6 F8 N18 O18'
_chemical_formula_sum            'C60 H57 Dy6 F8 N18 O18'
_chemical_formula_weight         2445.23
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_update_record
;
2022-05-10 deposited with the CCDC.	2022-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.5185(7)
_cell_length_b                   23.5185(7)
_cell_length_c                   23.5185(7)
_cell_measurement_reflns_used    9764
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      45.38
_cell_measurement_theta_min      2.45
_cell_volume                     13008.5(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
; 
 SHELXT 2014/5 (Sheldrick, 2014)
;
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w and \phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0086
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            82373
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         45.393
_diffrn_reflns_theta_min         2.449
_exptl_absorpt_coefficient_mu    3.459
_exptl_absorpt_correction_T_max  0.7489
_exptl_absorpt_correction_T_min  0.5922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       block
_exptl_crystal_F_000             4620
_exptl_crystal_preparation       'Iodine and gas adsorption'
_exptl_crystal_size_max          0.444
_exptl_crystal_size_mid          0.415
_exptl_crystal_size_min          0.299
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2727
_refine_ls_number_restraints     101
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0145
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+23.7321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0422
_refine_ls_wR_factor_ref         0.0450
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2518
_reflns_number_total             2727
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc03299f2.cif
_cod_data_source_block           K0745
_cod_original_cell_volume        13008.5(12)
_cod_database_code               7130934
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              49053
_shelx_hkl_checksum              34181
_shelx_fab_checksum              75364