Two zinc(II) and cadmium(II) complexes based on the V-shaped ligand 2,6-bis(2-benzimidazolyl)pyridine: Synthesis, crystal structure, DNA-binding properties and antioxidant activities
Wu, Hui-Lu; Yuan, Jing-Kun; Huang, Xing-Cai; Kou, Fan; Liu, Bin; Jia, Fei; Wang, Kai-Tong; Bai, Ying; Inorganica Chimica Acta 390 (2012) 12–21; doi:10.1016/j.ica.2012.04.010

data_1508182
_publ_section_title
;
 Two zinc(II) and cadmium(II) complexes based on the V-shaped ligand
 2,6-bis(2-benzimidazolyl)pyridine: Synthesis, crystal structure,
 DNA-binding properties and antioxidant activities
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              12
_journal_page_last               21
_journal_paper_doi               10.1016/j.ica.2012.04.010
_journal_volume                  390
_journal_year                    2012
_chemical_formula_moiety
'C38 H26 N10 Zn, 2(C6 H2 N3 O7), 2(C3 H7 N O)'
_chemical_formula_sum            'C56 H44 N18 O16 Zn'
_chemical_formula_weight         1290.48
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 133.420(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.221(3)
_cell_length_b                   26.462(5)
_cell_length_c                   20.396(6)
_cell_measurement_reflns_used    12704
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.04
_cell_volume                     5575(3)
_computing_cell_refinement       'Rapid Auto Version 3.0 (Rigaku 2004)'
_computing_data_collection       'Rapid Auto Version 3.0 (Rigaku 2004)'
_computing_data_reduction        'Rapid Auto Version 3.0 (Rigaku 2004)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2001)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-axis Spider'
_diffrn_measurement_method       '\w 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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            52483
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  0.8318
_exptl_absorpt_correction_T_min  0.7960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR(Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     824
_refine_ls_number_reflns         12704
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0417P)^2^+5.0956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                9664
_reflns_number_total             12704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-390-12-21-2.cif
_cod_data_source_block           Complex_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1508182