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_4339354
_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_sum            'C13 H17 Cl4 N8 O3.5 Zn'
_chemical_formula_weight         548.51
_chemical_name_systematic
;
 ?
;
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_audit_creation_date             2006-07-27T21:31:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                102.894(17)
_cell_angle_beta                 90.660(16)
_cell_angle_gamma                115.787(19)
_cell_formula_units_Z            4
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_cell_length_b                   12.347(3)
_cell_length_c                   18.140(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      11.31
_cell_measurement_wavelength     0.71073
_cell_volume                     2116.2(8)
_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)'
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_computing_structure_solution    'SIR2004 (Giacovazzo et al, 2004)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_orient_matrix_type
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.101031
_diffrn_orient_matrix_UB_12      -0.024884
_diffrn_orient_matrix_UB_13      -0.008195
_diffrn_orient_matrix_UB_21      -0.02027
_diffrn_orient_matrix_UB_22      -0.089472
_diffrn_orient_matrix_UB_23      -0.010218
_diffrn_orient_matrix_UB_31      -0.005588
_diffrn_orient_matrix_UB_32      0.004001
_diffrn_orient_matrix_UB_33      0.055355
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0324
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_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.16
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.702
_exptl_absorpt_correction_T_max  0.6105
_exptl_absorpt_correction_T_min  0.2853
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
        Walker, N. & Stuart, D (1983) Acta. Cryst. A39, 158-166
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.965
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         7453
_refine_ls_number_restraints     390
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.073
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0878P)^2^+3.3296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.153
_reflns_number_gt                5814
_reflns_number_total             7453
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701555n-file004.cif
_cod_data_source_block           pm106
_cod_original_cell_volume        2116.2(7)
_cod_database_code               4339354