H-Bonded complexes of adenine with Rebek imide receptors are stabilised by cation-pi interactions and destabilised by stacking with perfluoroaromatics.
Faraoni, Raffaella; Castellano, Ronald K; Gramlich, Volker; Diederich, François; Chemical communications (Cambridge, England)  (2004) 370–371; doi:10.1039/b314353h

data_7102485
_publ_section_title
;
 H-Bonded complexes of adenine with Rebek imide receptors are
 stabilised by cation-pi interactions and destabilised by stacking with
 perfluoroaromatics.
;
_journal_issue                   4
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              370
_journal_page_last               371
_journal_paper_doi               10.1039/b314353h
_journal_year                    2004
_chemical_formula_sum            'C28 H32 N8 O3'
_chemical_formula_weight         528.62
_space_group_IT_number           2
_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
_cell_angle_alpha                76.19(3)
_cell_angle_beta                 78.45(3)
_cell_angle_gamma                85.08(3)
_cell_formula_units_Z            2
_cell_length_a                   8.097(4)
_cell_length_b                   9.350(5)
_cell_length_c                   18.786(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1352.0(12)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2768
_diffrn_reflns_theta_max         49.99
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.715
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             560
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0009(4)
_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_all   1.041
_refine_ls_goodness_of_fit_obs   1.097
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         2768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_restrained_S_obs      1.097
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_obs          0.0432
_refine_ls_shift/esd_max         -0.560
_refine_ls_shift/esd_mean        0.127
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w==1/[\s^2^(Fo^2^)+(0.0771P)^2^+0.1472P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1218
_refine_ls_wR_factor_obs         0.1065
_reflns_number_observed          2010
_reflns_number_total             2768
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b314353h.txt
_cod_data_source_block           complex1d-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w==1/[\s^2^(Fo^2^)+(0.0771P)^2^+0.1472P] where P==(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w==1/[\s^2^(Fo^2^)+(0.0771P)^2^+0.1472P] where P==(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7102485