Interconnected water channels and isolated hydrophobic cavities in a calixarene-based, nanoporous supramolecular architecture
Tedesco, Consiglia; Immediata, Ivano; Gregoli, Luisa; Vitagliano, Luigi; Immirzi, Attilio; Neri, Placido; CrystEngComm 7 (2005) 449–; doi:10.1039/b505375g

data_7216078
_publ_section_title
;
 Interconnected water channels and isolated hydrophobic cavities in a
 calixarene-based, nanoporous supramolecular architecture
;
_journal_issue                   73
_journal_name_full               CrystEngComm
_journal_page_first              449
_journal_paper_doi               10.1039/b505375g
_journal_volume                  7
_journal_year                    2005
_chemical_formula_moiety         '(C38 H44.67 O6.33), 3.22 (H2 O)'
_chemical_formula_sum            'C38 H51.12 O9.56'
_chemical_formula_weight         660.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           222
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4a 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 n :2'
_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            48
_cell_length_a                   36.412(4)
_cell_length_b                   36.412(4)
_cell_length_c                   36.412(4)
_cell_measurement_temperature    293(2)
_cell_volume                     48276(9)
_computing_molecular_graphics    'Mercury 1.2 (CCDC, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'TRY (Immirzi, 2003)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.93931
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       2
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3386
_diffrn_reflns_theta_full        26.58
_diffrn_reflns_theta_max         26.58
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             17260
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.001
_refine_diff_density_min         -0.001
_refine_diff_density_rms         0.000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         3386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.105
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.1040
_refine_ls_shift/su_max          0.408
_refine_ls_shift/su_mean         0.003
_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          0.3804
_refine_ls_wR_factor_ref         0.3841
_reflns_number_gt                3303
_reflns_number_total             3386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b505375g.txt
_cod_data_source_block           ce10
_cod_original_sg_symbol_H-M      'P n -3 n'
_cod_database_code               7216078