Nanoporous Crystals of Calixarene/Porphyrin Supramolecular Complex Functionalized by Diffusion and Coordination of Metal Ions
Rita De Zorzi; Nicol Guidolin; Lucio Randaccio; Roberto Purrello; Silvano Geremia; Journal of the American Chemical Society 131 (2009) 2487–2489; doi:10.1021/ja808850d

data_4103953
_publ_contact_author             'Geremia, Silvano'
_publ_contact_author_email       sgeremia@units.it
_publ_section_title
;
 Nanoporous Crystals of Calixarene/Porphyrin Supramolecular Complex
 Functionalized by Diffusion and Coordination of Metal Ions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2487
_journal_page_last               2489
_journal_paper_doi               10.1021/ja808850d
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C69 H62 N6 Na3 Ni O28.75 S4'
_chemical_formula_weight         1691.17
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-07-29T18:17:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   49.646(14)
_cell_length_b                   49.646(14)
_cell_length_c                   50.592(6)
_cell_measurement_temperature    100(2)
_cell_volume                     124695(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_wavelength     1
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2692
_diffrn_reflns_theta_full        15.68
_diffrn_reflns_theta_max         15.68
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.55
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    0.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             27936
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.916
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2692
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.921
_refine_ls_R_factor_all          0.2453
_refine_ls_R_factor_gt           0.218
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4991
_refine_ls_wR_factor_ref         0.5358
_reflns_number_gt                1332
_reflns_number_total             2692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja808850d_si_004.cif
_cod_data_source_block           nichel-finale
_cod_original_cell_volume        12470E1(5)
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               4103953