Supramolecular exo-functionalized palladium cages: fluorescent properties and biological activity.
Schmidt, Andrea; Hollering, Manuela; Drees, Markus; Casini, Angela; Kühn, Fritz E; Dalton transactions (Cambridge, England : 2003) 45 (2016) 8556–8565; doi:10.1039/c6dt00654j

data_7039035
_publ_section_title
;
 Supramolecular exo-functionalized palladium cages: fluorescent properties
 and biological activity.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8556
_journal_page_last               8565
_journal_paper_doi               10.1039/c6dt00654j
_journal_volume                  45
_journal_year                    2016
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C120 H72 N16 O4 Pd2, 4(B F4), 4(C3 H7 N O)'
_chemical_formula_sum            'C132 H100 B4 F16 N20 O8 Pd2'
_chemical_formula_weight         2654.36
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2016-02-17 deposited with the CCDC.
2016-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                96.260(3)
_cell_angle_beta                 106.117(3)
_cell_angle_gamma                111.790(3)
_cell_formula_units_Z            1
_cell_length_a                   15.1234(10)
_cell_length_b                   16.0574(10)
_cell_length_c                   19.3244(12)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.5078
_cell_measurement_theta_min      2.2548
_cell_volume                     4066.2(5)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Triumph Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            94388
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.187
_refine_diff_density_max         1.775
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     970
_refine_ls_number_reflns         15332
_refine_ls_number_restraints     306
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0770P)^2^+7.5907P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1605
_reflns_number_gt                13014
_reflns_number_total             15332
_reflns_threshold_expression     I>2\s(i)
_cod_data_source_file            c6dt00654j2.cif
_cod_data_source_block           compound_1b
_cod_depositor_comments          'Adding full bibliography for 7039035.cif.'
_cod_database_code               7039035
_shelxl_version_number           2014/6
_shelx_res_checksum              51136
_shelx_fab_checksum              38774