Mixed-Ligand Molecular Paneling: Dodecanuclear Cuboctahedral Coordination Cages Based on a Combination of Edge-Bridging and Face-Capping Ligands
Nawal K. Al-Rasbi; Ian S. Tidmarsh; Stephen P. Argent; Harry Adams; Lindsay P. Harding; Michael D. Ward; Journal of the American Chemical Society 130 (2008) 11641–11649; doi:10.1021/ja803847w

data_4108281
_publ_contact_author
; 
        Prof. Mike Ward
        Department of Chemistry
        University of Sheffield
        SHEFFIELD
        S3 7HF
;
_publ_contact_author_email       m.d.ward@sheffield.ac.uk
_publ_contact_author_fax         '0114 2229346'
_publ_section_title
;
 Mixed-Ligand Molecular Paneling: Dodecanuclear Cuboctahedral Coordination
 Cages Based on a Combination of Edge-Bridging and Face-Capping Ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11641
_journal_page_last               11649
_journal_paper_doi               10.1021/ja803847w
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C82 H79 Cd3 Cl6 N23 O26'
_chemical_formula_weight         2352.58
_chemical_name_systematic
; 
 ? 
;
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_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.614(6)
_cell_angle_beta                 82.359(5)
_cell_angle_gamma                63.121(5)
_cell_formula_units_Z            2
_cell_length_a                   17.2620(16)
_cell_length_b                   17.9425(17)
_cell_length_c                   18.4478(17)
_cell_measurement_temperature    150(2)
_cell_volume                     4806.5(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_sigmaI/netI    0.0992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            66492
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_T_max  0.9474
_exptl_absorpt_correction_T_min  0.8110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_description       plate
_exptl_crystal_F_000             2372
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.114
_refine_diff_density_min         -1.300
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1259
_refine_ls_number_reflns         16727
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1695
_refine_ls_R_factor_gt           0.1095
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+256.8270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2894
_refine_ls_wR_factor_ref         0.3300
_reflns_number_gt                10270
_reflns_number_total             16727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja803847w_si_001_2.cif
_cod_data_source_block           imw1062
_cod_database_code               4108281