Diaquabis{5-(pyridin-2-yl-κ<i>N</i>)-3-[4-(pyridin-4-yl)phenyl]-1<i>H</i>-1,2,4-triazol-1-ido-κ<i>N</i>^1^}zinc
Li, Bin; Acta Crystallographica Section E 69 (2013) m214–; doi:10.1107/S1600536813005916

data_2237711
_publ_section_title
;
 Diaquabis{5-(pyridin-2-yl-\k<i>N</i>)-3-[4-(pyridin-4-yl)phenyl]-1<i>H</i>-1,2,4-triazol-1-ido-\k<i>N</i>^1^}zinc
;
_journal_coeditor_code           SU2568
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m214
_journal_paper_doi               10.1107/S1600536813005916
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Zn (C18 H12 N5)2 (H2 O)2]'
_chemical_formula_moiety         'C36 H28 N10 O2 Zn'
_chemical_formula_sum            'C36 H28 N10 O2 Zn'
_chemical_formula_weight         698.05
_chemical_name_systematic
Diaquabis{5-(pyridin-2-yl-\k<i>N</i>)-3-[4-(pyridin-4-yl)phenyl]-1<i>H</i>-1,2,4-triazol-1-ido-\k<i>N</i>^1^}zinc
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.709(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.214(5)
_cell_length_b                   12.049(5)
_cell_length_c                   9.825(4)
_cell_measurement_reflns_used    985
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.20
_cell_measurement_theta_min      2.31
_cell_volume                     1537.0(11)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and <i>Mercury</i> (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0698
_diffrn_reflns_av_sigmaI/netI    0.1077
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7962
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  0.9349
_exptl_absorpt_correction_T_min  0.9046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+1.3183P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1513
_reflns_number_gt                1731
_reflns_number_total             2718
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2568.cif
_cod_data_source_block           I
_cod_original_cell_volume        1537.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237711
_cod_database_fobs_code          2237711