Vertex-directed self-assembly of a high symmetry supermolecular building block using a custom-designed porphyrin
Wang, Xi-Sen; Chrzanowski, Matthew; Gao, Wen-Yang; Wojtas, Lukasz; Chen, Yu-Sheng; Zaworotko, Michael J.; Ma, Shengqian; Chemical Science 3 (2012) 2823–; doi:10.1039/c2sc20330h

data_1515257
_publ_section_title
;
 Vertex-directed self-assembly of a high symmetry supermolecular building
 block using a custom-designed porphyrin
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              2823
_journal_paper_doi               10.1039/c2sc20330h
_journal_volume                  3
_journal_year                    2012
_chemical_formula_sum            'C156 H60 Cd11 N12 O51'
_chemical_formula_weight         4154.56
_chemical_name_common            MMPF-5
_chemical_name_systematic
;
?
;
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_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            1
_cell_length_a                   22.521(15)
_cell_length_b                   22.521(15)
_cell_length_c                   22.521(15)
_cell_measurement_reflns_used    934
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      2.78
_cell_volume                     11423(13)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_publication_material  'APEX2 (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'BRUKER SMART APEXII CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            5323
_diffrn_reflns_theta_full        33.35
_diffrn_reflns_theta_max         33.35
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    4.273
_exptl_absorpt_correction_T_max  0.6746
_exptl_absorpt_correction_T_min  0.6746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    0.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         483
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0816
_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^)+(0.1761P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2268
_refine_ls_wR_factor_ref         0.2483
_reflns_number_gt                327
_reflns_number_total             483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc20330h.txt
_cod_data_source_block           MMPF-5
_cod_original_sg_symbol_H-M      Pm-3m
_cod_database_code               1515257