Dibenzoeilatin: a novel ligand exhibiting remarkable complementary ??????? stacking interactionsElectronic supplementary information (ESI) available: experimental preparations and full identification of compounds. See http://www.rsc.org/suppdata/cc/b2/b206058b/
Bergman, Sheba D.; Reshef, Dvora; Groysman, Stanislav; Goldberg, Israel; Kol, Moshe; Chemical Communications  (2002) 2374–; doi:10.1039/b206058b

data_7114249
_publ_section_title
;
 Dibenzoeilatin: a novel ligand exhibiting remarkable complementary
 ??????? stacking interactionsElectronic supplementary information (ESI)
 available: experimental preparations and full identification of
 compounds. See http://www.rsc.org/suppdata/cc/b2/b206058b/
;
_journal_issue                   20
_journal_name_full               'Chemical Communications'
_journal_page_first              2374
_journal_paper_doi               10.1039/b206058b
_journal_year                    2002
_chemical_formula_moiety         '(C32 H16 N4), 2(C H Cl3)'
_chemical_formula_sum            'C34 H18 Cl6 N4'
_chemical_formula_weight         695.22
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.5670(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.4600(2)
_cell_length_b                   19.7320(5)
_cell_length_c                   9.9440(2)
_cell_measurement_reflns_used    2320
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.79
_cell_volume                     1434.04(6)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        Denzo
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. Phi & Omega scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3366
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.9690
_exptl_absorpt_correction_T_min  0.8575
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.740
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0042(13)
_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_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+2.3405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1507
_reflns_number_gt                2320
_reflns_number_total             3366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206058b.txt
_cod_data_source_block           mk70
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7114249