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_4108627
_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_absolute_configuration syn
_chemical_formula_moiety
;
(C204 H210 Cu6 N24 O24 S6) 11(C2 H3 N1) 6(Cl1 O4) 3.5(O1) 3(C4 H10 O)
;
_chemical_formula_sum            'C238 H273 Cl6 Cu6 N35 O54.5 S6'
_chemical_formula_weight         5266.21
_chemical_name_common            4
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :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            6
_cell_length_a                   32.104(5)
_cell_length_b                   32.104(5)
_cell_length_c                   46.061(9)
_cell_measurement_temperature    173(2)
_cell_volume                     41113(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_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  0.0727
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            73835
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  0.9161
_exptl_absorpt_correction_T_min  0.8417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack (Otwinowiski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       prism
_exptl_crystal_F_000             16476
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1010
_refine_ls_number_reflns         15576
_refine_ls_number_restraints     190
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1328
_refine_ls_R_factor_gt           0.0854
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1522P)^2^+136.5639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2184
_refine_ls_wR_factor_ref         0.2600
_reflns_number_gt                10155
_reflns_number_total             15576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja804863u_si_001_3.cif
_cod_data_source_block           4
_cod_depositor_comments
;
 This is the suppossed optimal structure, hence _cod_suboptimal_structure
 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_sg_symbol_H-M      'R 32'
_cod_original_formula_sum        'C238 H273 Cl6 Cu6 N35 O54.50 S6'
_cod_related_suboptimal_struct   4108592
_cod_database_code               4108627