Chloride triggered reversible switching from a metallosupramolecular [Pd2L4]^4+^ cage to a [Pd2L2Cl4] metallo-macrocycle with release of endo- and exo-hedrally bound guests
Dan Preston; Alyssa Fox-Charles; Warrick K. C. Lo; James D. Crowley; Chem.Commun. 51 (2015) 9042–; doi:10.1039/C5cc02226F

data_7117178
_publ_section_title
;
 Chloride triggered reversible switching from a metallosupramolecular
 [Pd2L4]^4+^ cage to a [Pd2L2Cl4] metallo-macrocycle with release of endo-
 and exo-hedrally bound guests
;
_journal_name_full               Chem.Commun.
_journal_page_first              9042
_journal_paper_doi               10.1039/C5cc02226F
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C116 H132 B4 F16 N12 O28 Pd2'
_chemical_formula_weight         2702.38
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-13 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                117.401(3)
_cell_angle_beta                 93.110(2)
_cell_angle_gamma                114.691(3)
_cell_formula_units_Z            1
_cell_length_a                   14.8562(5)
_cell_length_b                   16.5839(5)
_cell_length_c                   16.9982(4)
_cell_measurement_reflns_used    10769
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      75.1950
_cell_measurement_theta_min      3.4610
_cell_volume                     3216.5(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 5.1725
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39257
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         76.54
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    3.098
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
 Solvent water molecules that could not be appropriately
 modelled. The number of electrons is consistent with
 two water molecules.
;
_refine_diff_density_max         3.169
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         13327
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1381P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2070
_refine_ls_wR_factor_ref         0.2251
_reflns_number_gt                9722
_reflns_number_total             13327
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5cc02226f2.cif
_cod_data_source_block           dp217
_cod_original_cell_volume        3216.53(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7117178