#------------------------------------------------------------------------------
#$Date: 2025-08-19 17:49:58 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301806 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/23/77/2237711.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2237711
loop_
_publ_author_name
'Li, Bin'
_publ_section_title
;
 Diaquabis{5-(pyridin-2-yl-κN)-3-[4-(pyridin-4-yl)phenyl]-1H-1,2,4-triazol-1-ido-κN¹}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-κN)-3-[4-(pyridin-4-yl)phenyl]-1H-1,2,4-triazol-1-ido-κN¹}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 Mercury (Macrae et al., 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/[σ²(Fo²)+(0.0350P)²+1.3183P] where P=(Fo²+2Fc²)/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>2σ(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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
C C1 0.3744(3) 0.7926(3) -0.1269(4) 0.0397(11) Uani d . 1 1
H H1 0.3415 0.8410 -0.1946 0.048 Uiso calc R 1 1
C C2 0.3495(4) 0.6829(4) -0.1378(5) 0.0444(12) Uani d . 1 1
H H2 0.3016 0.6568 -0.2124 0.053 Uiso calc R 1 1
C C3 0.3963(4) 0.6118(4) -0.0371(5) 0.0474(13) Uani d . 1 1
H H3 0.3800 0.5366 -0.0424 0.057 Uiso calc R 1 1
C C4 0.4679(4) 0.6519(3) 0.0729(5) 0.0412(11) Uani d . 1 1
H H4 0.5001 0.6047 0.1426 0.049 Uiso calc R 1 1
C C5 0.4902(3) 0.7630(3) 0.0761(4) 0.0317(10) Uani d . 1 1
C C6 0.5671(3) 0.8172(3) 0.1839(4) 0.0308(10) Uani d . 1 1
C C7 0.6829(3) 0.8610(3) 0.3510(4) 0.0360(10) Uani d . 1 1
C C8 0.7641(3) 0.8613(4) 0.4753(4) 0.0373(11) Uani d . 1 1
C C9 0.8225(4) 0.9560(4) 0.5076(5) 0.0619(16) Uani d . 1 1
H H9 0.8083 1.0183 0.4514 0.074 Uiso calc R 1 1
C C10 0.9010(4) 0.9603(4) 0.6208(6) 0.0636(16) Uani d . 1 1
H H10 0.9395 1.0250 0.6386 0.076 Uiso calc R 1 1
C C11 0.9241(4) 0.8705(4) 0.7089(5) 0.0459(12) Uani d . 1 1
C C12 0.8626(4) 0.7784(4) 0.6780(5) 0.0540(14) Uani d . 1 1
H H12 0.8747 0.7172 0.7364 0.065 Uiso calc R 1 1
C C13 0.7839(4) 0.7727(4) 0.5648(5) 0.0468(12) Uani d . 1 1
H H13 0.7440 0.7088 0.5487 0.056 Uiso calc R 1 1
C C14 1.0114(4) 0.8769(4) 0.8265(5) 0.0523(13) Uani d . 1 1
C C15 1.0930(5) 0.9456(6) 0.8211(7) 0.091(2) Uani d . 1 1
H H15 1.0946 0.9868 0.7415 0.109 Uiso calc R 1 1
C C16 1.1734(5) 0.9543(6) 0.9339(8) 0.091(2) Uani d . 1 1
H H16 1.2270 1.0026 0.9262 0.109 Uiso calc R 1 1
C C17 1.1083(6) 0.8258(8) 1.0459(7) 0.123(3) Uani d . 1 1
H H17 1.1144 0.7771 1.1204 0.148 Uiso calc R 1 1
C C18 1.0230(5) 0.8124(7) 0.9395(7) 0.112(3) Uani d . 1 1
H H18 0.9739 0.7586 0.9472 0.134 Uiso calc R 1 1
N N1 0.4441(3) 0.8336(3) -0.0228(3) 0.0349(9) Uani d . 1 1
N N2 0.5866(3) 0.9241(3) 0.1689(4) 0.0390(9) Uani d . 1 1
N N3 0.6254(3) 0.7724(3) 0.2965(3) 0.0336(9) Uani d . 1 1
N N4 0.6623(3) 0.9535(3) 0.2762(4) 0.0406(10) Uani d . 1 1
N N5 1.1795(4) 0.8996(5) 1.0499(5) 0.0778(15) Uani d . 1 1
O O1 0.3799(3) 1.0467(3) 0.1325(4) 0.0501(10) Uani d . 1 1
Zn Zn1 0.5000 1.0000 0.0000 0.0435(3) Uani d S 1 2
H H1W 0.376(5) 1.109(5) 0.141(6) 0.080 Uiso d . 1 1
H H2W 0.328(5) 1.006(5) 0.139(6) 0.080 Uiso d . 1 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 C1 C2 . . 122.7(4)
N1 C1 H1 . . 118.6
C2 C1 H1 . . 118.6
C3 C2 C1 . . 118.8(4)
C3 C2 H2 . . 120.6
C1 C2 H2 . . 120.6
C2 C3 C4 . . 119.9(4)
C2 C3 H3 . . 120.1
C4 C3 H3 . . 120.1
C5 C4 C3 . . 118.2(4)
C5 C4 H4 . . 120.9
C3 C4 H4 . . 120.9
N1 C5 C4 . . 122.2(4)
N1 C5 C6 . . 113.4(3)
C4 C5 C6 . . 124.4(4)
N2 C6 N3 . . 112.9(3)
N2 C6 C5 . . 118.1(3)
N3 C6 C5 . . 128.9(4)
N4 C7 N3 . . 113.3(4)
N4 C7 C8 . . 119.9(4)
N3 C7 C8 . . 126.7(4)
C13 C8 C9 . . 117.6(4)
C13 C8 C7 . . 123.5(4)
C9 C8 C7 . . 119.0(4)
C10 C9 C8 . . 121.5(5)
C10 C9 H9 . . 119.3
C8 C9 H9 . . 119.3
C9 C10 C11 . . 121.6(5)
C9 C10 H10 . . 119.2
C11 C10 H10 . . 119.2
C12 C11 C10 . . 116.1(4)
C12 C11 C14 . . 124.0(4)
C10 C11 C14 . . 119.9(5)
C13 C12 C11 . . 123.1(4)
C13 C12 H12 . . 118.5
C11 C12 H12 . . 118.5
C12 C13 C8 . . 120.2(4)
C12 C13 H13 . . 119.9
C8 C13 H13 . . 119.9
C18 C14 C15 . . 114.4(5)
C18 C14 C11 . . 124.8(5)
C15 C14 C11 . . 120.6(5)
C16 C15 C14 . . 120.5(6)
C16 C15 H15 . . 119.8
C14 C15 H15 . . 119.8
N5 C16 C15 . . 124.9(7)
N5 C16 H16 . . 117.6
C15 C16 H16 . . 117.6
N5 C17 C18 . . 125.8(7)
N5 C17 H17 . . 117.1
C18 C17 H17 . . 117.1
C14 C18 C17 . . 120.3(7)
C14 C18 H18 . . 119.9
C17 C18 H18 . . 119.8
C1 N1 C5 . . 118.2(4)
C1 N1 Zn1 . . 127.1(3)
C5 N1 Zn1 . . 114.6(3)
C6 N2 N4 . . 107.3(3)
C6 N2 Zn1 . . 115.6(3)
N4 N2 Zn1 . . 137.1(3)
C6 N3 C7 . . 101.7(3)
C7 N4 N2 . . 104.8(3)
C17 N5 C16 . . 113.3(6)
Zn1 O1 H1W . . 112(5)
Zn1 O1 H2W . . 123(4)
H1W O1 H2W . . 119(6)
N2 Zn1 N2 3_675 . 180.0
N2 Zn1 N1 3_675 . 101.80(13)
N2 Zn1 N1 . . 78.20(13)
N2 Zn1 N1 3_675 3_675 78.20(13)
N2 Zn1 N1 . 3_675 101.80(13)
N1 Zn1 N1 . 3_675 180.0000(10)
N2 Zn1 O1 3_675 3_675 89.48(14)
N2 Zn1 O1 . 3_675 90.52(14)
N1 Zn1 O1 . 3_675 88.42(13)
N1 Zn1 O1 3_675 3_675 91.58(13)
N2 Zn1 O1 3_675 . 90.52(14)
N2 Zn1 O1 . . 89.48(14)
N1 Zn1 O1 . . 91.58(13)
N1 Zn1 O1 3_675 . 88.42(13)
O1 Zn1 O1 3_675 . 180.0000(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 N1 . 1.338(5)
C1 C2 . 1.361(6)
C1 H1 . 0.9300
C2 C3 . 1.366(6)
C2 H2 . 0.9300
C3 C4 . 1.385(6)
C3 H3 . 0.9300
C4 C5 . 1.370(6)
C4 H4 . 0.9300
C5 N1 . 1.348(5)
C5 C6 . 1.477(5)
C6 N2 . 1.327(5)
C6 N3 . 1.338(5)
C7 N4 . 1.335(5)
C7 N3 . 1.361(5)
C7 C8 . 1.469(6)
C8 C13 . 1.378(6)
C8 C9 . 1.381(6)
C9 C10 . 1.374(7)
C9 H9 . 0.9300
C10 C11 . 1.384(7)
C10 H10 . 0.9300
C11 C12 . 1.376(6)
C11 C14 . 1.475(6)
C12 C13 . 1.375(6)
C12 H12 . 0.9300
C13 H13 . 0.9300
C14 C18 . 1.341(7)
C14 C15 . 1.368(8)
C15 C16 . 1.389(8)
C15 H15 . 0.9300
C16 N5 . 1.306(8)
C16 H16 . 0.9300
C17 N5 . 1.289(8)
C17 C18 . 1.397(8)
C17 H17 . 0.9300
C18 H18 . 0.9300
N1 Zn1 . 2.134(3)
N2 N4 . 1.358(5)
N2 Zn1 . 2.048(3)
O1 Zn1 . 2.301(4)
O1 H1W . 0.75(6)
O1 H2W . 0.85(6)
Zn1 N2 3_675 2.048(3)
Zn1 N1 3_675 2.134(3)
Zn1 O1 3_675 2.301(4)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1W N3 2_655 0.75(6) 2.07(6) 2.812(5) 169(6)
O1 H2W N5 1_454 0.85(6) 2.38(6) 3.165(7) 155(6)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139085415
