Encapsulation of a Metal Complex within a Self-Assembled Nanocage: Synergy Effects, Molecular Structures, and Density Functional Theory Calculations.
Desmarets, Christophe; Gontard, Geoffrey; Cooksy, Andrew L.; Rager, Marie Noelle; Amouri, Hani; Inorganic chemistry 53 (2014) 4287–4294; doi:10.1021/ic402539x

data_4338108
_publ_section_title
;
 Encapsulation of a Metal Complex within a Self-Assembled Nanocage:
 Synergy Effects, Molecular Structures, and Density Functional Theory
 Calculations.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4287
_journal_page_last               4294
_journal_paper_doi               10.1021/ic402539x
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
'C84 H60 N12 O4 Pd2, 4(C F3 O3 S), 5(C2 H3 N)'
_chemical_formula_sum            'C98 H75 F12 N17 O16 Pd2 S4'
_chemical_formula_weight         2315.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2013
_cell_angle_alpha                98.136(7)
_cell_angle_beta                 97.312(7)
_cell_angle_gamma                109.328(5)
_cell_formula_units_Z            1
_cell_length_a                   13.0241(12)
_cell_length_b                   13.3619(14)
_cell_length_c                   17.873(3)
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.23
_cell_volume                     2854.6(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      200(1)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            71465
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.142
_diffrn_reflns_theta_min         1.171
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1174
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.632
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         18246
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0720
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1496P)^2^+4.5701P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2188
_refine_ls_wR_factor_ref         0.2394
_reflns_number_gt                14622
_reflns_number_total             18246
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic402539x_si_001.cif
_cod_data_source_block           Compound3
_cod_depositor_comments
'Adding full bibliography for 4338108--4338109.cif.'
_cod_database_code               4338108