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_7153516
_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_formula_analytical     'C42 H52 N12 O4, C H Cl3 '
_chemical_formula_moiety         'C42 H52 N12 O4, 0.5(C1 Cl3) '
_chemical_formula_sum            'C42.5 H52 Cl1.5 N12 O4'
_chemical_formula_weight         848.13
_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'
_audit_creation_method           maXus
_cell_angle_alpha                88.088(3)
_cell_angle_beta                 81.177(3)
_cell_angle_gamma                77.664(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6166(3)
_cell_length_b                   16.8616(8)
_cell_length_c                   17.8082(7)
_cell_measurement_reflns_used    5917
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.108
_cell_measurement_theta_min      0.998
_cell_volume                     2207.83(16)
_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 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.08571
_diffrn_orient_matrix_UB_12      -0.10464
_diffrn_orient_matrix_UB_13      0.01343
_diffrn_orient_matrix_UB_21      0.03517
_diffrn_orient_matrix_UB_22      -0.00585
_diffrn_orient_matrix_UB_23      0.04913
_diffrn_orient_matrix_UB_31      -0.03074
_diffrn_orient_matrix_UB_32      0.03966
_diffrn_orient_matrix_UB_33      0.02668
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11693
_diffrn_reflns_theta_full        24.11
_diffrn_reflns_theta_max         24.11
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .02
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.622
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         6757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.622
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0843
_refine_ls_shift/su_max          0.244
_refine_ls_shift/su_mean         0.011
_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          0.2208
_refine_ls_wR_factor_ref         0.2353
_reflns_number_gt                5307
_reflns_number_total             6757
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b404311asup1.cif
_cod_data_source_block           compound_7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        2207.8(2)
_cod_original_sg_symbol_H-M      'P -1          '
_cod_original_formula_sum        'C42 H52 N12 O4, 0.5(C1 Cl3) '
_cod_database_code               7153516