Onion-Shell Metal-Organic Polyhedra (MOPs): A General Approach to Decorate the Exteriors of MOPs using Principles of Supramolecular Chemistry
Tamara D. Hamilton; Giannis S. Papaefstathiou; Tomislav Friščić; Dejan-Krešimir Bučar; Leonard R. MacGillivray; Journal of the American Chemical Society 130 (2008) 14366–14367; doi:10.1021/ja804863u

data_4108628
_publ_section_title
;
 Onion-Shell Metal-Organic Polyhedra (MOPs): A General Approach to
 Decorate the Exteriors of MOPs using Principles of Supramolecular
 Chemistry
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14366
_journal_page_last               14367
_journal_paper_doi               10.1021/ja804863u
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety
;
'(C144 H120 Cu6 N24) 12(C1 F3 S1 O3) 1.333 (C1 H4 O1)'
;
_chemical_formula_sum            'C164 H152 Cu6 F36 N24 O44 S12'
_chemical_formula_weight         4613.06
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   20.846(3)
_cell_length_b                   20.846(3)
_cell_length_c                   50.333(10)
_cell_measurement_temperature    293(2)
_cell_volume                     18942(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7364
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         3.60
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  0.8533
_exptl_absorpt_correction_T_min  0.7814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack (Otwinowiski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_description       prism
_exptl_crystal_F_000             6987
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.169
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.0046(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         7364
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.221
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.1181
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2450P)^2^+18.7000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3458
_refine_ls_wR_factor_ref         0.3600
_reflns_number_gt                5509
_reflns_number_total             7364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja804863u_si_002_1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
 This is supossed to be the optimal structure, hence the
 '_cod_suboptimal_structure' tag has been set to "no".

 Replacing the _cod_related_suboptimal_structure data name with the shorter
 version (_cod_related_suboptimal_struct) that is formally defined in the
 'cif_cod' dictionary.

 Antanas Vaitkus,
 2018-11-16

 Removed the _cod_suboptimal_structure data item in preparation for
 its deprecation. The fact that the structure is an optimal one should
 be derived from the absence of the _cod_related_optimal_struct data item.

 Antanas Vaitkus,
 2019-05-21
;
_cod_original_cell_volume        18941(5)
_cod_original_sg_symbol_H-M      'R -3'
_cod_related_suboptimal_struct   4108591
_cod_database_code               4108628