Modulating the guest binding ability within mixed-coordination geometry [Pd(μ-L)<sub>4</sub>RuCl<sub>2</sub>]<sup>2+</sup> and [Pd(μ-L)<sub>4</sub>Pt]<sup>4+</sup> cage architectures.
Gearing, Hayden B.; Söhnel, Tilo; Young, Paul; Lisboa, Lynn; Wright, L. James; Crowley, James D.; Hartinger, Christian G.; Chemical communications (Cambridge, England) 60 (2024) 10950–10953; doi:10.1039/d4cc03613a

data_7133640
_publ_section_title
;
 Modulating the guest binding ability within mixed-coordination geometry
 [Pd(&#x3bc;-L)<sub>4</sub>RuCl<sub>2</sub>]<sup>2+</sup> and
 [Pd(&#x3bc;-L)<sub>4</sub>Pt]<sup>4+</sup> cage architectures.
;
_journal_issue                   78
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10950
_journal_page_last               10953
_journal_paper_doi               10.1039/d4cc03613a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C24 H20 Cl2 N4 O4 Ru'
_chemical_formula_sum            'C24 H20 Cl2 N4 O4 Ru'
_chemical_formula_weight         600.42
_space_group_crystal_system      orthorhombic
_space_group_IT_number           48
_space_group_name_Hall           '-P 2ab 2bc'
_space_group_name_H-M_alt        'P n n n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2024-06-27
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-01 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.1800(2)
_cell_length_b                   10.4500(2)
_cell_length_c                   12.4200(2)
_cell_measurement_reflns_used    1011
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      0.845
_cell_measurement_theta_min      0.090
_cell_volume                     1191.46(4)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'MicroED - Techni G2 F20'
_diffrn_radiation_type           'electron beam'
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_R_equivalents  0.5750
_diffrn_reflns_av_unetI/netI     0.2478
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11932
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        0.845
_diffrn_reflns_theta_max         0.845
_diffrn_reflns_theta_min         0.090
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       powder
_exptl_crystal_F_000             214
_exptl_crystal_size_max          0.001
_exptl_crystal_size_mid          0.001
_exptl_crystal_size_min          0.001
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       4653(47)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.272
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.272
_refine_ls_R_factor_all          0.2986
_refine_ls_R_factor_gt           0.1895
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4163
_refine_ls_wR_factor_ref         0.5053
_reflns_Friedel_coverage         0.000
_reflns_number_gt                433
_reflns_number_total             1011
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03613a2.cif
_cod_data_source_block           a_hage115
_cod_depositor_comments
'Adding full bibliography for 7133640--7133644.cif.'
_cod_original_sg_symbol_H-M      'P n n n'
_cod_database_code               7133640
_shelx_shelxl_version_number     2019/3
_diffrn_oxdiff_scatteringfactors_ed 'Peng, L.M. (1999) Micron 30, 625-648'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6)
;
_shelx_res_checksum              45168
_olex2_submission_special_instructions 'No special instructions were received'