Inflating face-capped Pd<sub>6</sub>L<sub>8</sub> coordination cages.
Jansze, Suzanne M.; Ortiz, Daniel; Fadaei Tirani, Farzaneh; Scopelliti, Rosario; Menin, Laure; Severin, Kay; Chemical communications (Cambridge, England) 54 (2018) 9529–9532; doi:10.1039/c8cc04870c

data_7122147
_publ_section_title
;
 Inflating face-capped Pd<sub>6</sub>L<sub>8</sub> coordination cages.
;
_journal_issue                   68
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9529
_journal_page_last               9532
_journal_paper_doi               10.1039/c8cc04870c
_journal_volume                  54
_journal_year                    2018
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C600 H696 B48 Fe24 N168 O144 Pd6'
_chemical_formula_sum            'C600 H696 B48 Fe24 N168 O144 Pd6'
_chemical_formula_weight         15062.89
_space_group_crystal_system      cubic
_space_group_IT_number           209
_space_group_name_Hall           'F 4 2 3'
_space_group_name_H-M_alt        'F 4 3 2'
_symmetry_space_group_name_Hall  'F 4 2 3'
_symmetry_space_group_name_H-M   'F 4 3 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-06-15 deposited with the CCDC.
2018-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   52.2358(8)
_cell_length_b                   52.2358(8)
_cell_length_c                   52.2358(8)
_cell_measurement_reflns_used    8346
_cell_measurement_temperature    140.01(10)
_cell_measurement_theta_max      66.2890
_cell_measurement_theta_min      3.6600
_cell_volume                     142529(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1333
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -94.00  -9.00   1.00   20.00    --  -43.01 125.00  30.00   85
  2  \w   -111.00 -79.00   1.00   20.00    --  -43.01 -99.00 -60.00   32
  3  \w    -71.00  30.00   1.00   20.00    --  -43.01  57.00 -30.00  101
  4  \w   -108.00 -20.00   1.00   20.00    --  -43.01 -57.00-180.00   88
  5  \w   -119.00 -88.00   1.00   20.00    --  -43.01 -99.00-120.00   31
  6  \w     27.00  52.00   1.00   20.00    --   43.01-125.00  30.00   25
  7  \w     23.00  63.00   1.00   20.00    --   43.01  37.00-180.00   40
  8  \w     56.00 131.00   1.00   70.00    --  109.26 -30.00  90.00   75
  9  \w     38.00 136.00   1.00   70.00    --  109.26 -61.00   0.00   98
 10  \w     33.00  95.00   1.00   70.00    --  109.26 -30.00 -90.00   62
 11  \w     85.00 173.00   1.00   70.00    --  109.26  45.00  90.00   88
 12  \w     50.00 116.00   1.00   70.00    --  109.26-111.00-120.00   66
 13  \w     88.00 170.00   1.00   70.00    --  109.26  45.00 150.00   82
 14  \w     33.00  89.00   1.00   70.00    --  109.26 -94.00 -90.00   56
 15  \w     37.00 108.00   1.00   70.00    --  109.26 -94.00 -30.00   71
 16  \w    125.00 152.00   1.00   70.00    --  109.26 111.00  30.00   27
 17  \w     80.00 116.00   1.00   70.00    --  109.26-111.00  90.00   36
 18  \w     83.00 127.00   1.00   70.00    --  109.26  45.00  30.00   44
 19  \w    139.00 178.00   1.00   70.00    --  109.26  45.00  30.00   39
 20  \w    130.00 157.00   1.00   70.00    --  109.26 111.00  60.00   27
 21  \w    113.00 138.00   1.00   70.00    --  109.26 -30.00 -90.00   25
 22  \w     90.00 136.00   1.00   70.00    --  109.26 -77.00  60.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.3215
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            168420
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        50.429
_diffrn_reflns_theta_max         50.429
_diffrn_reflns_theta_min         3.688
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.841
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.115
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear intense red'
_exptl_crystal_density_diffrn    0.702
_exptl_crystal_description       prism
_exptl_crystal_F_000             31056
_exptl_crystal_size_max          0.449
_exptl_crystal_size_mid          0.378
_exptl_crystal_size_min          0.322
_refine_diff_density_max         2.202
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.337
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6256
_refine_ls_number_restraints     803
_refine_ls_restrained_S_all      1.326
_refine_ls_R_factor_all          0.2419
_refine_ls_R_factor_gt           0.1435
_refine_ls_shift/su_max          0.000
_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          0.3646
_refine_ls_wR_factor_ref         0.4521
_reflns_Friedel_coverage         0.721
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2598
_reflns_number_total             6256
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc04870c2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7122145--7122147.cif.'
_cod_original_cell_volume        142530(7)
_cod_database_code               7122147
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              26968
_shelx_fab_checksum              81850