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_7122145
_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_formula_moiety         'C93 H99 B6 Fe3 N21 O18'
_chemical_formula_sum            'C93 H99 B6 Fe3 N21 O18'
_chemical_formula_weight         2031.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 103.811(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0770(18)
_cell_length_b                   49.704(2)
_cell_length_c                   12.9398(7)
_cell_measurement_reflns_used    4245
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      65.2940
_cell_measurement_theta_min      2.6640
_cell_volume                     11290.3(14)
_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    'Mercury 3.10.1 (CCDC, 2018)'
_computing_publication_material  'CIFTab (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5633
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.968
_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   -118.00  -3.00   1.00   20.00    --  -40.91 -19.00-150.00  115
  2  \w    -95.00  -9.00   1.00   20.00    --  -40.91 125.00 -60.00   86
  3  \w   -115.00 -36.00   1.00   20.00    --  -40.91 -38.00 150.00   79
  4  \w     25.00  52.00   1.00   20.00    --   40.91-125.00 120.00   27
  5  \w     32.00  91.00   1.00   20.00    --   40.91-125.00-150.00   59
  6  \w     35.00 129.00   1.00   80.00    --  107.03 -30.00 120.00   94
  7  \w     40.00 129.00   1.00   80.00    --  107.03 -45.00-150.00   89
  8  \w     48.00 109.00   1.00   80.00    --  107.03 -94.00-150.00   61
  9  \w     64.00 109.00   1.00   80.00    --  107.03 -94.00 -60.00   45
 10  \w     61.00 117.00   1.00   80.00    --  107.03 -61.00  60.00   56
 11  \w     80.00 151.00   1.00   80.00    --  107.03  30.00  30.00   71
 12  \w     43.00 108.00   1.00   80.00    --  107.03 -94.00  90.00   65
 13  \w     39.00 108.00   1.00   80.00    --  107.03 -94.00  30.00   69
 14  \w    115.00 150.00   1.00   80.00    --  107.03 -15.00   0.00   35
 15  \w    104.00 176.00   1.00   80.00    --  107.03  61.00 -90.00   72
 16  \w    136.00 161.00   1.00   80.00    --  107.03 125.00  90.00   25
 17  \w     83.00 108.00   1.00   80.00    --  107.03 -94.00 120.00   25
 18  \w     99.00 148.00   1.00   80.00    --  107.03 125.00-180.00   49
 19  \w     45.00  92.00   1.00   80.00    --  107.03 -15.00   0.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_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  0.1655
_diffrn_reflns_av_unetI/netI     0.2123
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_k_min       -61
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            77535
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.702
_diffrn_reflns_theta_min         2.517
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.606
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.438
_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 pale orange'
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_description       plate
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.014
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1339
_refine_ls_number_reflns         22430
_refine_ls_number_restraints     1830
_refine_ls_restrained_S_all      0.860
_refine_ls_R_factor_all          0.1799
_refine_ls_R_factor_gt           0.0871
_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^)+(0.0201P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1704
_refine_ls_wR_factor_ref         0.2296
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7763
_reflns_number_total             22430
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc04870c2.cif
_cod_data_source_block           sj114
_cod_depositor_comments
'Adding full bibliography for 7122145--7122147.cif.'
_cod_original_cell_volume        11290.2(14)
_cod_database_code               7122145
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.435
_shelx_estimated_absorpt_t_max   0.951
_shelx_res_checksum              32908
_shelx_fab_checksum              35173
_publcif_funding_html
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;