Anion-pi interactions in bisadenine derivatives: a combined crystallographic and theoretical study.
Garcia-Raso, Angel; Albertí, Francisca M; Fiol, Juan J.; Tasada, Andres; Barceló-Oliver, Miquel; Molins, Elies; Escudero, Daniel; Frontera, Antonio; Quiñonero, David; Deyà, Pere M; Inorganic chemistry 46 (2007) 10724–10735; doi:10.1021/ic701555n

data_4339353
_publ_section_title
;
 Anion-pi interactions in bisadenine derivatives: a combined
 crystallographic and theoretical study.
;
_journal_issue                   25
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10724
_journal_page_last               10735
_journal_paper_doi               10.1021/ic701555n
_journal_volume                  46
_journal_year                    2007
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C12 H14 Cl2 N10'
_chemical_formula_structural     'C12 N10 H14 CL2'
_chemical_formula_sum            'C12 H14 Cl2 N10'
_chemical_formula_weight         369.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2001-05-05T18:27:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.79
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.257
_cell_length_b                   12.925
_cell_length_c                   11.734
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     794.502
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.601E-3
_diffrn_orient_matrix_UB_12      -0.22245E-1
_diffrn_orient_matrix_UB_13      -0.81631E-1
_diffrn_orient_matrix_UB_21      -0.37775E-1
_diffrn_orient_matrix_UB_22      0.72656E-1
_diffrn_orient_matrix_UB_23      -0.25379E-1
_diffrn_orient_matrix_UB_31      0.187118
_diffrn_orient_matrix_UB_32      0.14557E-1
_diffrn_orient_matrix_UB_33      0.1933E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0821
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2639
_diffrn_reflns_theta_full        30.41
_diffrn_reflns_theta_max         30.41
_diffrn_reflns_theta_min         2.35
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  0.9498
_exptl_absorpt_correction_T_min  0.8907
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
        Number of psi-scan sets used was   7
        Theta correction was applied.
        Averaged transmission function was used.
        No Fourier smoothing was applied.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1521
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s2^(Fo2^)+(0.1522P)2^+0.1082P] where P=(Fo2^+2Fc2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1958
_refine_ls_wR_factor_ref         0.2508
_reflns_number_gt                1382
_reflns_number_total             2409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701555n-file002.cif
_cod_data_source_block           pm54
_cod_original_cell_volume        794.5
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4339353
_exptl_absorpt_factor_mur        0.051
_exptl_absorpt_correction_t_ave  0.9272
_diffrn_standards_decay_corr_max 1
_diffrn_standards_decay_corr_min 1