A new polymorph of bis[2,6-bis(1<i>H</i>-benzimidazol-2-yl-κ<i>N</i>^3^)pyridinido-κ<i>N</i>]zinc(II)
Harvey, Miguel Angel; Suarez, Sebastián; Doctorovich, Fabio; Baggio, Ricardo; Acta Crystallographica Section C 69 (2013) 47–51; doi:10.1107/S0108270112050482

data_2018740
_publ_section_title
;
 A new polymorph of
 bis[2,6-bis(1<i>H</i>-benzimidazol-2-yl-\k<i>N</i>^3^)pyridinido-\k<i>N</i>]zinc(II)
;
_journal_coeditor_code           FA3291
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              47
_journal_page_last               51
_journal_paper_doi               10.1107/S0108270112050482
_journal_volume                  69
_journal_year                    2013
_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(1<i>H</i>-benzimidazol-2-yl-
\k<i>N</i>^3^)pyridinido-\k<i>N</i>]zinc(II)
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7292(2)
_cell_length_b                   9.7292(2)
_cell_length_c                   34.3125(13)
_cell_measurement_reflns_used    12073
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.4796
_cell_measurement_theta_min      3.4489
_cell_volume                     3247.93(16)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Oxford Gemini CCD S Ultra'
_diffrn_measurement_method       '\w scans, thick slices'
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            32522
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.54
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pyramid
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.528
_refine_ls_abs_structure_details 'Flack (1983), with 1445 Friedel pairs'
_refine_ls_abs_structure_Flack   0.087(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0523P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                3098
_reflns_number_total             3926
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3291.cif
_cod_data_source_block           I
_cod_original_cell_volume        3247.93(15)
_cod_database_code               2018740
_cod_database_fobs_code          2018740