Zn^II^ and Cu^II^ complexes generated from 5-(pyridin-4-yl)-3-[2-(pyridin-4-yl)ethyl]-1,3,4-oxadiazole-2(3<i>H</i>)-thione
Zhao, Hang-Ju; Ma, Jian-Ping; Liu, Qi-Kui; Dong, Yu-Bin; Acta Crystallographica Section C 69 (2013) 716–720; doi:10.1107/S0108270113012134

data_2019042
_publ_section_title
;
 Zn^II^ and Cu^II^ complexes generated from
 5-(pyridin-4-yl)-3-[2-(pyridin-4-yl)ethyl]-1,3,4-oxadiazole-2(3<i>H</i>)-thione
;
_journal_coeditor_code           KY3029
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              716
_journal_page_last               720
_journal_paper_doi               10.1107/S0108270113012134
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Zn2 (N O3)4 (C14 H12 N4 O S)2]'
_chemical_formula_moiety         'C28 H24 N12 O14 S2 Zn2'
_chemical_formula_sum            'C28 H24 N12 O14 S2 Zn2'
_chemical_formula_weight         947.45
_chemical_name_systematic
Tetranitratobis{\m-5-(pyridin-4-yl)-3-[2-(pyridin-4-yl)ethyl]-1,3,4-oxadiazole-2(3<i>H</i>)-thione}zinc(II)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.125(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.8239(17)
_cell_length_b                   11.033(2)
_cell_length_c                   21.677(4)
_cell_measurement_reflns_used    1366
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.064
_cell_measurement_theta_min      2.648
_cell_volume                     1852.4(6)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8960
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.491
_exptl_absorpt_correction_T_max  0.7547
_exptl_absorpt_correction_T_min  0.5869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0442P)^2^+0.1503P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                2477
_reflns_number_total             3451
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ky3029.cif
_cod_data_source_block           I
_cod_original_cell_volume        1852.4(7)
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2019042
_cod_database_fobs_code          2019042