Neutral versus polycationic coordination cages: a comparison regarding neutral guest inclusion.
Szalóki, György; Croué, Vincent; Allain, Magali; Goeb, Sébastien; Sallé, Marc; Chemical communications (Cambridge, England) 52 (2016) 10012–10015; doi:10.1039/c6cc04610j

data_7124780
_publ_section_title
;
 Neutral versus polycationic coordination cages: a comparison regarding
 neutral guest inclusion.
;
_journal_issue                   65
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10012
_journal_page_last               10015
_journal_paper_doi               10.1039/c6cc04610j
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety
'C184 H160 Cl16 F24 N8 O32 Pd4 S8, C24 H12, 18(C H3 N O2)'
_chemical_formula_sum            'C226 H226 Cl16 F24 N26 O68 Pd4 S8'
_chemical_formula_weight         6099.61
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2015-06-23T11:57:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-12-10 deposited with the CCDC.
2016-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.134(2)
_cell_angle_beta                 99.808(3)
_cell_angle_gamma                110.635(3)
_cell_formula_units_Z            1
_cell_length_a                   17.8945(6)
_cell_length_b                   19.5103(6)
_cell_length_c                   20.5070(7)
_cell_measurement_reflns_used    15665
_cell_measurement_temperature    180.0(1)
_cell_measurement_theta_max      76.001
_cell_measurement_theta_min      2.635
_cell_volume                     6587.2(4)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, V1.171.37.35g'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, V1.171.37.35g'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, V1.171.37.35g'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180.0(1)
_diffrn_detector_area_resol_mean 5.199
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            54466
_diffrn_reflns_theta_full        70
_diffrn_reflns_theta_max         76.49
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    5.131
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.54873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
        (compiled Dec  9 2014,15:38:47)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3108
_exptl_crystal_size_max          0.2066
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.0575
_platon_squeeze_details
;
The unit cell contains disordered nitromethane molecules which were not modelled 
but the corresponding density was taken into account using SQUEEZE/PLATON 
procedure. The unit cell contains 3 holes in which there are 565 electrons for a
total void volume of 1396 A3, which corresponds to approximately 18 nitromethane
molecules in the unit cell . The new composition was included in the calculation
of the empirical formula, formula weight, density, linear absorption coefficient 
and F(000).
;
_refine_diff_density_max         2.396
_refine_diff_density_min         -1.703
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1427
_refine_ls_number_reflns         26411
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0866
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1719P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2317
_refine_ls_wR_factor_ref         0.2625
_reflns_number_gt                16298
_reflns_number_total             26411
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc04610j2.cif
_cod_data_source_block           squeezed
_cod_database_code               7124780