#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/22/4502282.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4502282
loop_
_publ_author_name
'Tao, Ying'
'Li, Jian-Rong'
'Chang, Ze'
'Bu, Xian-He'
_publ_section_title
;
 ZnIIand HgIIComplexes with
 2,3-Substituted-5,6-di(1H-tetrazol-5-yl)pyrazine Ligands: Roles of
 Substituting Groups and Synthetic Conditions on the Formation of
 Complexes
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              564
_journal_paper_doi               10.1021/cg900934u
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C20 H36 N20 O8 Zn2'
_chemical_formula_weight         815.47
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.72(3)
_cell_angle_beta                 104.23(3)
_cell_angle_gamma                94.37(3)
_cell_formula_units_Z            1
_cell_length_a                   7.7062(15)
_cell_length_b                   10.660(2)
_cell_length_c                   11.619(2)
_cell_measurement_reflns_used    2960
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9364
_cell_measurement_theta_min      2.0270
_cell_volume                     822.9(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  SCX-MINI
_diffrn_measurement_method       'ω 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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10451
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.534
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3888
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0500
_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/[σ²(Fo²)+(0.0642P)²+0.4838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                3585
_reflns_number_total             3888
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900934u_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        822.9(3)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4502282
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.36704(4) 0.77032(3) 0.23478(3) 0.02061(15) Uani 1 1 d .
O1 O 0.5017(3) 0.8829(2) 0.1721(3) 0.0376(6) Uani 1 1 d .
H1O1 H 0.5815 0.8687 0.1314 0.045 Uiso 1 1 d R
H2O1 H 0.4764 0.9627 0.1835 0.045 Uiso 1 1 d R
O2 O 0.5290(4) 0.8072(3) 0.4203(3) 0.0437(6) Uani 1 1 d .
H1O2 H 0.6329 0.8237 0.4762 0.052 Uiso 1 1 d R
H2O2 H 0.4489 0.8114 0.4600 0.052 Uiso 1 1 d R
N1 N -0.3022(3) 0.6633(2) -0.0002(2) 0.0216(5) Uani 1 1 d .
N2 N -0.4131(3) 0.6399(2) -0.1207(2) 0.0233(5) Uani 1 1 d .
N3 N -0.4448(3) 0.5055(2) -0.2055(2) 0.0210(5) Uani 1 1 d .
N4 N -0.3554(3) 0.4390(2) -0.1411(2) 0.0188(5) Uani 1 1 d .
N5 N -0.1271(3) 0.8374(2) 0.3114(2) 0.0212(5) Uani 1 1 d .
N6 N -0.0338(3) 0.9689(2) 0.3501(2) 0.0209(5) Uani 1 1 d .
N7 N 0.1211(4) 0.9633(2) 0.3242(2) 0.0230(5) Uani 1 1 d .
N8 N 0.1339(3) 0.8264(2) 0.2670(2) 0.0188(5) Uani 1 1 d .
N10 N 0.0426(3) 0.5548(2) 0.2971(2) 0.0186(5) Uani 1 1 d .
N9 N -0.1601(3) 0.3616(2) 0.0401(2) 0.0181(5) Uani 1 1 d .
C7 C -0.1573(4) 0.5014(3) 0.0829(3) 0.0167(5) Uani 1 1 d .
C9 C -0.0199(4) 0.7530(3) 0.2606(3) 0.0167(5) Uani 1 1 d .
C8 C -0.0511(4) 0.5978(3) 0.2107(3) 0.0165(5) Uani 1 1 d .
C5 C -0.0622(4) 0.3195(3) 0.1234(3) 0.0185(5) Uani 1 1 d .
C6 C 0.0369(4) 0.4170(3) 0.2568(3) 0.0189(5) Uani 1 1 d .
C10 C -0.2700(4) 0.5370(3) -0.0167(3) 0.0176(5) Uani 1 1 d .
C2 C 0.1380(4) 0.3691(3) 0.3542(3) 0.0262(6) Uani 1 1 d .
H2A H 0.2203 0.3121 0.3159 0.031 Uiso 1 1 calc R
H2B H 0.0502 0.3091 0.3662 0.031 Uiso 1 1 calc R
C4 C -0.0637(4) 0.1638(3) 0.0697(3) 0.0215(6) Uani 1 1 d .
H4A H 0.0569 0.1506 0.1065 0.026 Uiso 1 1 calc R
H4B H -0.0903 0.1227 -0.0262 0.026 Uiso 1 1 calc R
C3 C -0.2051(4) 0.0859(3) 0.1028(3) 0.0261(6) Uani 1 1 d .
H3A H -0.2003 -0.0125 0.0667 0.039 Uiso 1 1 calc R
H3B H -0.3252 0.0965 0.0647 0.039 Uiso 1 1 calc R
H3C H -0.1781 0.1248 0.1976 0.039 Uiso 1 1 calc R
C1 C 0.2477(4) 0.4865(3) 0.4898(3) 0.0283(7) Uani 1 1 d .
H1A H 0.3075 0.4466 0.5452 0.042 Uiso 1 1 calc R
H1B H 0.1674 0.5421 0.5302 0.042 Uiso 1 1 calc R
H1C H 0.3378 0.5452 0.4797 0.042 Uiso 1 1 calc R
O1W O 0.7689(3) 0.1849(2) 0.4448(2) 0.0280(5) Uani 1 1 d D
O2W O 0.4584(3) 0.1761(2) 0.2501(3) 0.0317(5) Uani 1 1 d D
H1WB H 0.848(5) 0.133(4) 0.425(4) 0.031(10) Uiso 1 1 d D
H1WA H 0.828(6) 0.263(4) 0.522(4) 0.064(14) Uiso 1 1 d D
H2WA H 0.457(8) 0.247(5) 0.221(5) 0.090(19) Uiso 1 1 d D
H2WB H 0.576(5) 0.197(4) 0.317(4) 0.049(12) Uiso 1 1 d D
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Zn1 N8 115.57(10) . .
O1 Zn1 N4 114.55(10) . 2_565
N8 Zn1 N4 115.35(10) . 2_565
O1 Zn1 O2 107.54(11) . .
N8 Zn1 O2 103.50(10) . .
N4 Zn1 O2 97.59(11) 2_565 .
Zn1 O1 H1O1 134.2 . .
Zn1 O1 H2O1 118.1 . .
H1O1 O1 H2O1 107.7 . .
Zn1 O2 H1O2 151.5 . .
Zn1 O2 H2O2 100.7 . .
H1O2 O2 H2O2 107.7 . .
C10 N1 N2 104.5(2) . .
N3 N2 N1 110.2(2) . .
N2 N3 N4 107.8(2) . .
C10 N4 N3 106.6(2) . .
C10 N4 Zn1 132.40(19) . 2_565
N3 N4 Zn1 121.01(18) . 2_565
C9 N5 N6 104.3(2) . .
N7 N6 N5 110.7(2) . .
N6 N7 N8 107.9(2) . .
C9 N8 N7 105.9(2) . .
C9 N8 Zn1 131.99(18) . .
N7 N8 Zn1 121.33(18) . .
C6 N10 C8 119.0(2) . .
C5 N9 C7 118.6(2) . .
N9 C7 C8 120.2(2) . .
N9 C7 C10 114.4(2) . .
C8 C7 C10 125.4(2) . .
N5 C9 N8 111.2(2) . .
N5 C9 C8 126.8(2) . .
N8 C9 C8 121.8(2) . .
N10 C8 C7 121.2(2) . .
N10 C8 C9 114.5(2) . .
C7 C8 C9 124.1(2) . .
N9 C5 C6 121.2(2) . .
N9 C5 C4 116.7(2) . .
C6 C5 C4 122.1(2) . .
N10 C6 C5 119.6(2) . .
N10 C6 C2 118.9(3) . .
C5 C6 C2 121.5(2) . .
N1 C10 N4 110.9(2) . .
N1 C10 C7 127.5(3) . .
N4 C10 C7 121.6(2) . .
C6 C2 C1 115.1(2) . .
C6 C2 H2A 108.5 . .
C1 C2 H2A 108.5 . .
C6 C2 H2B 108.5 . .
C1 C2 H2B 108.5 . .
H2A C2 H2B 107.5 . .
C5 C4 C3 112.8(2) . .
C5 C4 H4A 109.0 . .
C3 C4 H4A 109.0 . .
C5 C4 H4B 109.0 . .
C3 C4 H4B 109.0 . .
H4A C4 H4B 107.8 . .
C4 C3 H3A 109.5 . .
C4 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C4 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
H1WB O1W H1WA 107(4) . .
H2WA O2W H2WB 108(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.990(2) .
Zn1 N8 2.008(2) .
Zn1 N4 2.015(2) 2_565
Zn1 O2 2.062(3) .
O1 H1O1 0.8500 .
O1 H2O1 0.8501 .
O2 H1O2 0.8498 .
O2 H2O2 0.8501 .
N1 C10 1.330(3) .
N1 N2 1.357(3) .
N2 N3 1.316(3) .
N3 N4 1.342(3) .
N4 C10 1.334(4) .
N4 Zn1 2.015(2) 2_565
N5 C9 1.323(4) .
N5 N6 1.358(3) .
N6 N7 1.301(4) .
N7 N8 1.350(3) .
N8 C9 1.338(3) .
N10 C6 1.336(3) .
N10 C8 1.349(3) .
N9 C5 1.329(4) .
N9 C7 1.356(3) .
C7 C8 1.388(4) .
C7 C10 1.470(4) .
C9 C8 1.482(4) .
C5 C6 1.420(4) .
C5 C4 1.507(4) .
C6 C2 1.503(4) .
C2 C1 1.516(4) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C4 C3 1.537(4) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
O1W H1WB 0.86(3) .
O1W H1WA 0.90(4) .
O2W H2WA 0.95(4) .
O2W H2WB 0.98(3) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1O1 N1 0.85 2.47 3.143(4) 136.5 1_655
O1 H2O1 O2W 0.85 2.10 2.939(3) 167.8 1_565
O2 H1O2 N7 0.85 2.63 3.325(4) 140.1 2_676
O2 H2O2 O1W 0.85 2.22 3.069(4) 177.5 2_666
O1W H1WB N6 0.86(3) 2.00(3) 2.840(3) 164(4) 1_645
O1W H1WA N10 0.90(4) 2.11(4) 3.014(4) 178(4) 2_666
O2W H2WA N2 0.95(4) 1.99(4) 2.922(3) 167(5) 2_565
O2W H2WB O1W 0.98(3) 1.88(3) 2.825(3) 161(4) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C10 N1 N2 N3 -0.3(3) . .
N1 N2 N3 N4 0.3(3) . .
N2 N3 N4 C10 -0.1(3) . .
N2 N3 N4 Zn1 179.95(18) . 2_565
C9 N5 N6 N7 -0.2(3) . .
N5 N6 N7 N8 0.1(3) . .
N6 N7 N8 C9 0.1(3) . .
N6 N7 N8 Zn1 -170.92(18) . .
O1 Zn1 N8 C9 151.6(2) . .
N4 Zn1 N8 C9 14.2(3) 2_565 .
O2 Zn1 N8 C9 -91.1(3) . .
O1 Zn1 N8 N7 -40.0(2) . .
N4 Zn1 N8 N7 -177.40(19) 2_565 .
O2 Zn1 N8 N7 77.3(2) . .
C5 N9 C7 C8 1.1(4) . .
C5 N9 C7 C10 -180.0(2) . .
N6 N5 C9 N8 0.3(3) . .
N6 N5 C9 C8 176.0(2) . .
N7 N8 C9 N5 -0.3(3) . .
Zn1 N8 C9 N5 169.41(19) . .
N7 N8 C9 C8 -176.2(2) . .
Zn1 N8 C9 C8 -6.5(4) . .
C6 N10 C8 C7 2.1(4) . .
C6 N10 C8 C9 -173.8(2) . .
N9 C7 C8 N10 -3.8(4) . .
C10 C7 C8 N10 177.4(2) . .
N9 C7 C8 C9 171.7(2) . .
C10 C7 C8 C9 -7.1(4) . .
N5 C9 C8 N10 -99.5(3) . .
N8 C9 C8 N10 75.7(3) . .
N5 C9 C8 C7 84.7(4) . .
N8 C9 C8 C7 -100.1(3) . .
C7 N9 C5 C6 3.0(4) . .
C7 N9 C5 C4 -177.7(2) . .
C8 N10 C6 C5 2.0(4) . .
C8 N10 C6 C2 -178.7(2) . .
N9 C5 C6 N10 -4.7(4) . .
C4 C5 C6 N10 176.0(2) . .
N9 C5 C6 C2 176.0(3) . .
C4 C5 C6 C2 -3.3(4) . .
N2 N1 C10 N4 0.2(3) . .
N2 N1 C10 C7 -180.0(3) . .
N3 N4 C10 N1 -0.1(3) . .
Zn1 N4 C10 N1 179.85(19) 2_565 .
N3 N4 C10 C7 -179.9(2) . .
Zn1 N4 C10 C7 0.0(4) 2_565 .
N9 C7 C10 N1 175.4(3) . .
C8 C7 C10 N1 -5.7(4) . .
N9 C7 C10 N4 -4.8(4) . .
C8 C7 C10 N4 174.0(3) . .
N10 C6 C2 C1 -3.4(4) . .
C5 C6 C2 C1 175.9(3) . .
N9 C5 C4 C3 -96.0(3) . .
C6 C5 C4 C3 83.3(3) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168345026
