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_4104436
_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            'C73 H82 I N O16 P4'
_chemical_formula_weight         1480.18
_chemical_name_systematic
;
 ?
;
_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                67.754(4)
_cell_angle_beta                 68.076(4)
_cell_angle_gamma                85.881(4)
_cell_formula_units_Z            2
_cell_length_a                   15.313(3)
_cell_length_b                   16.539(4)
_cell_length_c                   16.677(4)
_cell_measurement_reflns_used    1547
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      1.33
_cell_volume                     3614.6(14)
_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      173(2)
_diffrn_detector_area_resol_mean '8.192 pixels/mm'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_sigmaI/netI    0.0965
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44133
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.601777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXS SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.852
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         16510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0751
_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^)+(0.0927P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1825
_refine_ls_wR_factor_ref         0.1958
_reflns_number_gt                8571
_reflns_number_total             16510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja901678b_si_003.cif
_cod_data_source_block           tpobua
_cod_original_cell_volume        3614.8(14)
_cod_database_code               4104436