Stepwise Assembly of Pd6(RuL3)8 Nanoscale Rhombododecahedral Metal-Organic Cages via Metalloligand Strategy for Guest Trapping and Protection.
Li, Kang; Zhang, Lu-Yin; Yan, Cheng; Wei, Shi-Chao; Pan, Mei; Zhang, Li; Su, Cheng-Yong; Journal of the American Chemical Society 136 (2014) 4456–4459; doi:10.1021/ja410044r

data_4121526
_publ_section_title
;
 Stepwise Assembly of Pd6(RuL3)8 Nanoscale Rhombododecahedral
 Metal-Organic Cages via Metalloligand Strategy for Guest Trapping and
 Protection.
;
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4456
_journal_page_last               4459
_journal_paper_doi               10.1021/ja410044r
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C142 H88 Ir N40 O22 Pd1.5 Ru2'
_chemical_formula_weight         3260.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.1799(4)
_cell_length_b                   39.1799(4)
_cell_length_c                   34.8255(10)
_cell_measurement_reflns_used    6752
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      50.0170
_cell_measurement_theta_min      2.8120
_cell_volume                     53459.4(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1319
_diffrn_reflns_av_sigmaI/netI    0.2567
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            66430
_diffrn_reflns_theta_full        55.94
_diffrn_reflns_theta_max         55.94
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    3.002
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             13040
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
PLATON in WinGX v1.70.01
;
_refine_diff_density_max         1.377
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1748
_refine_ls_number_reflns         33792
_refine_ls_number_restraints     2525
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.1566
_refine_ls_R_factor_gt           0.0872
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0008P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1787
_refine_ls_wR_factor_ref         0.1977
_reflns_number_gt                11959
_reflns_number_total             33792
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja410044r_si_002.cif
_cod_data_source_block           sq2
_cod_original_sg_symbol_H-M      P4/n
_cod_original_formula_sum        'C142 H88 Ir N40 O22 Pd1.50 Ru2'
_cod_database_code               4121526