‘Click’ to functionalise: synthesis, characterisation and enhancement of the physical properties of a series of exo- and endo-functionalised Pd2L4 nanocages
Lewis, James E. M.; Elliott, Anastasia B. S.; McAdam, C. John; Gordon, Keith C.; Crowley, James D.; Chemical Science 5 (2014) 1833–; doi:10.1039/c4sc00434e

data_1514305
_publ_section_title
;
 &#x2018;Click&#x2019; to functionalise: synthesis, characterisation and
 enhancement of the physical properties of a series of exo- and
 endo-functionalised Pd2L4 nanocages
;
_journal_issue                   5
_journal_name_full               'Chemical Science'
_journal_page_first              1833
_journal_paper_doi               10.1039/c4sc00434e
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C64 H52.5 B0 Cl F0 Fe2 N13 O2.75 Pd Pt0.5'
_chemical_formula_weight         1398.79
_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
_cell_angle_alpha                105.56(3)
_cell_angle_beta                 94.22(3)
_cell_angle_gamma                90.62(3)
_cell_formula_units_Z            4
_cell_length_a                   14.809(3)
_cell_length_b                   21.668(4)
_cell_length_c                   24.158(5)
_cell_measurement_reflns_used    53466
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.08
_cell_measurement_theta_min      1.12
_cell_volume                     7444(3)
_computing_cell_refinement       XDS
_computing_data_collection       BLU-ICE
_computing_data_reduction        XDS
_computing_molecular_graphics    'Mercury 3.0'
_computing_publication_material  'enCIFer Version 1.3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 'ADSC Q315'
_diffrn_measured_fraction_theta_full 0.872
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type  '3-ID1 Australian Synchrotron'
_diffrn_measurement_method       Rotation
_diffrn_radiation_monochromator  Si<111>
_diffrn_radiation_source         'Synchrotron ID'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71080
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            158104
_diffrn_reflns_theta_full        31.08
_diffrn_reflns_theta_max         31.08
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    1.641
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2814
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
Highly disordered tetrafluoroborate anions and solvent molecules. The number of
electrons is consistent with four tetrafluoroborate anions and three molecules
of DMF.
;
_refine_diff_density_max         4.172
_refine_diff_density_min         -3.203
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1485
_refine_ls_number_reflns         41676
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0934
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2786
_refine_ls_wR_factor_ref         0.3050
_reflns_number_gt                22833
_reflns_number_total             41676
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4sc00434e2.cif
_cod_data_source_block           jl241hg
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C64 H52.50 B0 Cl F0 Fe2 N13 O2.75 Pd Pt0.50'
_cod_database_code               1514305