New Rebek imide-type receptors for adenine featuring acetylene-linked ?-stacking platformsElectronic supplementary information (ESI) available: synthetic protocols, binding studies and Job plot analysis. See http://www.rsc.org/suppdata/ob/b4/b404311a/.
Faraoni, Raffaella; Blanzat, Muriel; Kubicek, Stefan; Braun, Christophe; Schweizer, W. Bernd; Gramlich, Volker; Diederich, Fran�ois; Organic & Biomolecular Chemistry 2 (2004) 1962–1964; doi:10.1039/b404311a

data_7153515
_publ_section_title
;
 New Rebek imide-type receptors for adenine featuring acetylene-linked
 ?-stacking platformsElectronic supplementary information (ESI) available:
 synthetic protocols, binding studies and Job plot analysis. See
 http://www.rsc.org/suppdata/ob/b4/b404311a/.
;
_journal_issue                   14
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              1962
_journal_page_last               1964
_journal_paper_doi               10.1039/b404311a
_journal_volume                  2
_journal_year                    2004
_chemical_compound_source        'Diederich Group'
_chemical_formula_moiety         'C22 H22 N2 O2 '
_chemical_formula_sum            'C22 H22 N2 O2'
_chemical_formula_weight         346.430
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 107.7345(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.9171(2)
_cell_length_b                   12.9531(2)
_cell_length_c                   19.9159(3)
_cell_measurement_reflns_used    9267
_cell_measurement_temperature    172
_cell_measurement_theta_max      28.700
_cell_measurement_theta_min      0.998
_cell_volume                     3665.33(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.03694
_diffrn_orient_matrix_UB_12      0.00705
_diffrn_orient_matrix_UB_13      0.05949
_diffrn_orient_matrix_UB_21      -0.03468
_diffrn_orient_matrix_UB_22      0.06763
_diffrn_orient_matrix_UB_23      0.01352
_diffrn_orient_matrix_UB_31      -0.02787
_diffrn_orient_matrix_UB_32      -0.02207
_diffrn_orient_matrix_UB_33      0.03892
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17878
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         9409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.352
_refine_ls_shift/su_mean         0.035
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+ (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1541
_reflns_number_gt                7284
_reflns_number_total             9409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b404311asup1.cif
_cod_data_source_block           compound_6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/a        '
_cod_original_formula_sum        'C22 H22 N2 O2 '
_cod_database_code               7153515