Halide-triggered assembly and selective bisulfate recognition in a quadruply interlocked coordination cage.
Virtue, Jemma I.; Tsoukatos, Steven; Johnston, Martin R.; Bloch, Witold M.; Chemical science 15 (2024) 19119–19125; doi:10.1039/d4sc04913f

data_1572940
_publ_section_title
;
 Halide-triggered assembly and selective bisulfate recognition in a
 quadruply interlocked coordination cage.
;
_journal_issue                   45
_journal_name_full               'Chemical science'
_journal_page_first              19119
_journal_page_last               19125
_journal_paper_doi               10.1039/d4sc04913f
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety
'(C84 H56 N24 Pd2)2, (Cl O4)5 B F4, Cl, (C H Cl3)7, (C2 H3 N)3.5, (H2 O)0.25'
_chemical_formula_sum            'C182 H130 B Cl27 F4 N51.5 O20.25 Pd4'
_chemical_formula_weight         4831.93
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-10-22 deposited with the CCDC.	2024-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.977(3)
_cell_length_b                   27.843(6)
_cell_length_c                   49.372(10)
_cell_measurement_reflns_used    24551
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      49.377
_cell_measurement_theta_min      0.738
_cell_volume                     20588(7)
_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-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.977
_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  0.1310
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            240907
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         1.463
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_description       plate
_exptl_crystal_F_000             9714
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.519
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1369
_refine_ls_number_reflns         20587
_refine_ls_number_restraints     2919
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1612
_refine_ls_R_factor_gt           0.0949
_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^)+(0.1523P)^2^+47.9368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2667
_refine_ls_wR_factor_ref         0.3166
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10315
_reflns_number_total             20587
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04913f2.cif
_cod_data_source_block           ClO4_2
_cod_depositor_comments
'Adding full bibliography for 1572937--1572941.cif.'
_cod_original_formula_sum        'C182 H130 B Cl27 F4 N51.50 O20.25 Pd4'
_cod_database_code               1572940
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              9752
_shelx_fab_checksum              22846