Molecular Recognition on a Cavitand-Functionalized Silicon Surface
Elisa Biavardi; Maria Favazza; Alessandro Motta; Ignazio L. Fragalà; Chiara Massera; Luca Prodi; Marco Montalti; Monica Melegari; Guglielmo G. Condorelli; Enrico Dalcanale; Journal of the American Chemical Society 131 (2009) 7447–7455; doi:10.1021/ja901678b

data_4104435
_publ_section_title
;
 Molecular Recognition on a Cavitand-Functionalized Silicon Surface
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7447
_journal_page_last               7455
_journal_paper_doi               10.1021/ja901678b
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C67 H59 F3 I N O12 P4'
_chemical_formula_weight         1377.93
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.440(4)
_cell_angle_beta                 86.604(4)
_cell_angle_gamma                89.381(4)
_cell_formula_units_Z            2
_cell_length_a                   13.653(4)
_cell_length_b                   14.230(4)
_cell_length_c                   17.518(5)
_cell_measurement_reflns_used    7436
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.61
_cell_measurement_theta_min      2.89
_cell_volume                     3316.1(16)
_computing_data_collection       Smart
_computing_data_reduction        'Saint (Bruker, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir97 (Giacovazzo et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '8.192 pixels/mm'
_diffrn_measured_fraction_theta_full 0.884
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29032
_diffrn_reflns_theta_full        26.61
_diffrn_reflns_theta_max         26.61
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  1.0000000
_exptl_absorpt_correction_T_min  0.677072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXS SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.606
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         12291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0865P)^2^+0.7176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1420
_reflns_number_gt                8821
_reflns_number_total             12291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja901678b_si_002.cif
_cod_data_source_block           tpoini
_cod_database_code               4104435