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_7124781
_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, 13 (C2 H3 N)'
_chemical_formula_sum            'C210 H199 Cl16 F24 N21 O32 Pd4 S8'
_chemical_formula_weight         5234.18
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   undef
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-12-11T09:32:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-12-11 deposited with the CCDC.
2016-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.883(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.3201(3)
_cell_length_b                   29.0112(3)
_cell_length_c                   27.2545(3)
_cell_measurement_reflns_used    27777
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.409
_cell_measurement_theta_min      2.059
_cell_volume                     12411.4(3)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, V1.171.36.28'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, V1.171.36.28'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, V1.171.36.28'
_computing_molecular_graphics    'DIAMOND 3.2i (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.293
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.703
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       '\p scans and \w scans'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.67
_diffrn_reflns_av_R_equivalents  0.115
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            271014
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         32.6
_diffrn_reflns_theta_min         1.6
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.87468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5324
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
The unit cell contains disordered acetonitrile molecules which were not modelled 
but the corresponding density was taken into account using SQUEEZE/PLATON 
procedure. The unit cell contains 2 holes in which there are about 540 electrons
 for a total void volume of 4440 A3, which corresponds to approximately 26 
acetonitrile molecules in the unit cell, once we have extracted the electrons
 (504 e-) for the missing atoms (20C + 320H +8O missing in the main molecule).
 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         2.675
_refine_diff_density_min         -0.854
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1202
_refine_ls_number_reflns         38045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1432P)^2^+4.5734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2232
_refine_ls_wR_factor_ref         0.2423
_reflns_number_gt                26089
_reflns_number_total             38045
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc04610j2.cif
_cod_data_source_block           squeezed
_cod_database_code               7124781