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_4103952
_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            'C276 H354 Cl4 N24 Na16 O168 S16 Zn4'
_chemical_formula_weight         7979.92
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-07-28T15:54:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   49.1400(7)
_cell_length_b                   49.1400(7)
_cell_length_c                   49.8000(6)
_cell_measurement_temperature    100(2)
_cell_volume                     120254(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.875
_diffrn_measured_fraction_theta_max 0.875
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_wavelength     1
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.1271
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       1
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            20842
_diffrn_reflns_theta_full        27.11
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    0.882
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             33136
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.00047(2)
_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   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2060
_refine_ls_number_reflns         20842
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0985
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002
_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          0.2575
_refine_ls_wR_factor_ref         0.2825
_reflns_number_gt                13124
_reflns_number_total             20842
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja808850d_si_003.cif
_cod_data_source_block           zn12_3fine
_cod_depositor_comments
;

2024-01-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C138 H177 Cl2 N12 Na8 O84 S8 Zn2'
_cod_original_formula_weight         3989.96
_cod_original_formula_units_Z            16
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4103952