Bis[2,6-bis(1<i>H</i>-benzimidazol-2-yl-κ<i>N</i>^3^)pyridinato-κ<i>N</i>]zinc(II)
Miguel Angel Harvey; Sergio Baggio; Muñoz, Juan Carlos; Ricardo Baggio; Acta Crystallographica Section C 59 (2003) m283–m285; doi:10.1107/S0108270103011752

data_2013444
_publ_section_title
Bis[2,6-bis(1<i>H</i>-benzimidazol-2-yl-\k<i>N</i>^3^)pyridinato-\k<i>N</i>]zinc(II)
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m283
_journal_page_last               m285
_journal_paper_doi               10.1107/S0108270103011752
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Zn (C19 H12 N5)2]'
_chemical_formula_moiety         'C38 H24 N10 Zn'
_chemical_formula_sum            'C38 H24 N10 Zn'
_chemical_formula_weight         686.04
_chemical_name_systematic
;
bis(2,6-bis(Benzimidazol-2-yl)pyridine)-zinc(ii)
;
_space_group_IT_number           94
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4n 2n'
_symmetry_space_group_name_H-M   'P 42 21 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.7411(8)
_cell_length_b                   9.7411(8)
_cell_length_c                   17.108(2)
_cell_measurement_reflns_used    84
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.54
_cell_measurement_theta_min      3.67
_cell_volume                     1623.4(3)
_computing_cell_refinement       'SMART-NT (Bruker, 2001)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT (Bruker, 2000)'
_computing_molecular_graphics    'XP in SHELXTL-PC (Sheldrick,1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0705
_diffrn_reflns_av_sigmaI/netI    0.1473
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9552
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  .89
_exptl_absorpt_correction_T_min  .86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
' SADABS (Sheldrick, 1996) in SAINT-NT (Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square bipyramid'
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.227
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.48(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.862
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.034P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0780
_reflns_number_gt                778
_reflns_number_total             1866
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga1020.cif
_cod_data_source_block           I
_cod_original_cell_volume        1623.3(3)
_cod_original_sg_symbol_Hall     ' P 4n 2n'
_cod_original_sg_symbol_H-M      ' P 42 21 2 '
_cod_database_code               2013444
_cod_database_fobs_code          2013444