A luminescent [Pd<sub>4</sub>Ru<sub>8</sub>]<sup>24+</sup> supramolecular cage.
Rota Martir, Diego; Cordes, David B.; Slawin, Alexandra M. Z.; Escudero, Daniel; Jacquemin, Denis; Warriner, Stuart L.; Zysman-Colman, Eli; Chemical communications (Cambridge, England) 54 (2018) 6016–6019; doi:10.1039/c8cc02104j

data_7121662
_publ_section_title
;
 A luminescent [Pd<sub>4</sub>Ru<sub>8</sub>]<sup>24+</sup> supramolecular
 cage.
;
_journal_issue                   47
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6016
_journal_page_last               6019
_journal_paper_doi               10.1039/c8cc02104j
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C448 H496 N64 Pd4 Ru8, 24(P F6)'
_chemical_formula_sum            'C448 H496 F144 N64 P24 Pd4 Ru8'
_chemical_formula_weight         11490.58
_space_group_crystal_system      tetragonal
_space_group_IT_number           128
_space_group_name_Hall           '-P 4 2n'
_space_group_name_H-M_alt        'P 4/m n c'
_symmetry_space_group_name_Hall  '-P 4 2n'
_symmetry_space_group_name_H-M   'P 4/m n c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-01-08
_audit_creation_method           'by CrystalStructure 4.2'
_audit_update_record
;
2018-03-09 deposited with the CCDC.
2018-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   26.7344(7)
_cell_length_b                   26.7344(7)
_cell_length_c                   51.852(2)
_cell_measurement_reflns_used    8900
_cell_measurement_temperature    173
_cell_measurement_theta_max      65.26
_cell_measurement_theta_min      2.32
_cell_volume                     37060(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.5638
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            370005
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         71.789
_diffrn_reflns_theta_min         2.337
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.203
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43i (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.030
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             11648.00
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DMSO/Ethyl acetate/diethyl ether'
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.44
_refine_ls_extinction_coef       0.000040(10)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     597
_refine_ls_number_reflns         17657
_refine_ls_number_restraints     1025
_refine_ls_R_factor_all          0.2856
_refine_ls_R_factor_gt           0.1203
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2993
_refine_ls_wR_factor_ref         0.3675
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3567
_reflns_number_total             17665
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8cc02104j2.cif
_cod_data_source_block           RuPd
_cod_depositor_comments
'Adding full bibliography for 7121661--7121662.cif.'
_cod_database_code               7121662
_shelx_res_checksum              90675
_shelx_fab_checksum              90807