#------------------------------------------------------------------------------
#$Date: 2023-04-03 11:30:14 +0300 (Mon, 03 Apr 2023) $
#$Revision: 282207 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/70/8107000.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_8107000
loop_
_publ_author_name
'Jing, Liu'
'Di, Wang'
'Ying-Ying, Wu'
_publ_section_title
;
 Crystal structure of poly[(μ2-2,2′-benzene-1,2-diyldiacetato-κ2
 O:O′), (μ2-1-(4-(1H-imidazol-1-yl)benzyl)-1H-1,2,4-triazole-κ2
 N:N′)zinc(II)], C22H19N5O4Zn
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              767
_journal_page_last               769
_journal_paper_doi               10.1515/ncrs-2015-0261
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C22 H19 N5 O4 Zn'
_chemical_formula_weight         482.79
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                111.048(2)
_cell_angle_beta                 96.277(2)
_cell_angle_gamma                105.763(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9023(6)
_cell_length_b                   9.9553(7)
_cell_length_c                   13.2658(10)
_cell_measurement_reflns_used    2095
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.24
_cell_measurement_theta_min      2.25
_cell_volume                     1027.58(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  '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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6716
_diffrn_reflns_theta_full        25.22
_diffrn_reflns_theta_max         25.22
_diffrn_reflns_theta_min         1.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.236
_exptl_absorpt_correction_T_max  0.8081
_exptl_absorpt_correction_T_min  0.6930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0371
_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)+(0.0414P)²+0.3445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                3123
_reflns_number_total             3688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0261_suppl.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8107000
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.58265(4) 0.55239(4) 0.69065(3) 0.02922(12) Uani 1 1 d . . .
N1 N 0.4706(3) 0.3370(3) 0.57432(19) 0.0310(5) Uani 1 1 d . . .
N2 N 0.2965(3) 0.0986(3) 0.4820(2) 0.0408(6) Uani 1 1 d . . .
N3 N 0.4234(3) 0.1218(3) 0.43471(19) 0.0307(5) Uani 1 1 d . . .
N4 N -0.1273(3) -0.3460(3) -0.00495(18) 0.0279(5) Uani 1 1 d . . .
N5 N -0.3088(3) -0.4287(3) -0.16066(18) 0.0304(5) Uani 1 1 d . . .
O1 O 0.4290(2) 0.6683(2) 0.71638(18) 0.0387(5) Uani 1 1 d . . .
O2 O 0.3197(2) 0.4895(2) 0.77405(18) 0.0391(5) Uani 1 1 d . . .
O3 O -0.1614(3) 0.4846(3) 0.6194(2) 0.0701(8) Uani 1 1 d . . .
O4 O -0.2414(3) 0.6844(3) 0.65547(19) 0.0475(6) Uani 1 1 d . . .
C1 C 0.3240(3) 0.6063(3) 0.7583(2) 0.0322(7) Uani 1 1 d . . .
C2 C 0.1953(4) 0.6751(4) 0.7929(4) 0.0566(10) Uani 1 1 d . . .
H2A H 0.0925 0.6023 0.7463 0.068 Uiso 1 1 calc R . .
H2B H 0.1937 0.6864 0.8685 0.068 Uiso 1 1 calc R . .
C3 C 0.2093(3) 0.8262(3) 0.7882(3) 0.0381(7) Uani 1 1 d . . .
C4 C 0.3129(4) 0.9588(4) 0.8767(3) 0.0507(9) Uani 1 1 d . . .
H4 H 0.3714 0.9501 0.9352 0.061 Uiso 1 1 calc R . .
C5 C 0.3302(4) 1.1011(4) 0.8794(3) 0.0520(9) Uani 1 1 d . . .
H5 H 0.4003 1.1878 0.9386 0.062 Uiso 1 1 calc R . .
C6 C 0.2438(4) 1.1144(4) 0.7947(3) 0.0474(9) Uani 1 1 d . . .
H6 H 0.2556 1.2107 0.7958 0.057 Uiso 1 1 calc R . .
C7 C 0.1399(4) 0.9876(4) 0.7078(3) 0.0420(8) Uani 1 1 d . . .
H7 H 0.0806 0.9993 0.6512 0.050 Uiso 1 1 calc R . .
C8 C 0.1207(3) 0.8416(3) 0.7019(2) 0.0326(7) Uani 1 1 d . . .
C9 C 0.0092(4) 0.7053(4) 0.6020(3) 0.0570(10) Uani 1 1 d . . .
H9A H 0.0673 0.6362 0.5716 0.068 Uiso 1 1 calc R . .
H9B H -0.0220 0.7397 0.5458 0.068 Uiso 1 1 calc R . .
C10 C -0.1428(4) 0.6166(4) 0.6255(3) 0.0476(9) Uani 1 1 d . . .
C11 C 0.3290(3) 0.2315(3) 0.5654(3) 0.0373(7) Uani 1 1 d . . .
H11 H 0.2619 0.2517 0.6138 0.045 Uiso 1 1 calc R . .
C12 C 0.5244(3) 0.2623(3) 0.4900(2) 0.0331(7) Uani 1 1 d . . .
H12 H 0.6197 0.3030 0.4722 0.040 Uiso 1 1 calc R . .
C13 C 0.4425(4) -0.0002(4) 0.3401(3) 0.0405(8) Uani 1 1 d . . .
H13A H 0.4763 -0.0693 0.3658 0.049 Uiso 1 1 calc R . .
H13B H 0.5262 0.0442 0.3089 0.049 Uiso 1 1 calc R . .
C14 C 0.2901(3) -0.0899(3) 0.2502(2) 0.0318(6) Uani 1 1 d . . .
C15 C 0.1898(4) -0.2260(4) 0.2445(3) 0.0419(8) Uani 1 1 d . . .
H15 H 0.2143 -0.2613 0.2982 0.050 Uiso 1 1 calc R . .
C16 C 0.0539(4) -0.3104(3) 0.1606(3) 0.0405(8) Uani 1 1 d . . .
H16 H -0.0126 -0.4025 0.1575 0.049 Uiso 1 1 calc R . .
C17 C 0.0162(3) -0.2583(3) 0.0812(2) 0.0278(6) Uani 1 1 d . . .
C18 C 0.1133(3) -0.1215(4) 0.0866(3) 0.0398(8) Uani 1 1 d . . .
H18 H 0.0868 -0.0848 0.0342 0.048 Uiso 1 1 calc R . .
C19 C 0.2512(4) -0.0382(4) 0.1707(3) 0.0429(8) Uani 1 1 d . . .
H19 H 0.3182 0.0535 0.1736 0.052 Uiso 1 1 calc R . .
C20 C -0.2572(3) -0.4573(3) -0.0028(2) 0.0331(7) Uani 1 1 d . . .
H20 H -0.2678 -0.4919 0.0534 0.040 Uiso 1 1 calc R . .
C21 C -0.3654(3) -0.5057(3) -0.0980(2) 0.0357(7) Uani 1 1 d . . .
H21 H -0.4651 -0.5812 -0.1186 0.043 Uiso 1 1 calc R . .
C22 C -0.1639(3) -0.3328(3) -0.1013(2) 0.0308(6) Uani 1 1 d . . .
H22 H -0.0962 -0.2652 -0.1236 0.037 Uiso 1 1 calc R . .
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
O4 Zn1 O1 102.95(9) 1_655 .
O4 Zn1 N5 101.20(9) 1_655 1_666
O1 Zn1 N5 107.97(9) . 1_666
O4 Zn1 N1 116.97(10) 1_655 .
O1 Zn1 N1 110.43(9) . .
N5 Zn1 N1 116.08(9) 1_666 .
C12 N1 C11 103.1(2) . .
C12 N1 Zn1 126.91(19) . .
C11 N1 Zn1 129.9(2) . .
C11 N2 N3 102.9(2) . .
C12 N3 N2 110.2(2) . .
C12 N3 C13 127.5(3) . .
N2 N3 C13 122.2(2) . .
C22 N4 C20 106.7(2) . .
C22 N4 C17 127.1(2) . .
C20 N4 C17 126.2(2) . .
C22 N5 C21 105.0(2) . .
C22 N5 Zn1 125.89(19) . 1_444
C21 N5 Zn1 129.12(18) . 1_444
C1 O1 Zn1 107.97(17) . .
C10 O4 Zn1 109.6(2) . 1_455
O2 C1 O1 123.4(3) . .
O2 C1 C2 116.5(3) . .
O1 C1 C2 120.1(3) . .
C3 C2 C1 117.7(3) . .
C3 C2 H2A 107.9 . .
C1 C2 H2A 107.9 . .
C3 C2 H2B 107.9 . .
C1 C2 H2B 107.9 . .
H2A C2 H2B 107.2 . .
C8 C3 C4 118.4(3) . .
C8 C3 C2 123.4(3) . .
C4 C3 C2 118.2(3) . .
C5 C4 C3 121.7(3) . .
C5 C4 H4 119.2 . .
C3 C4 H4 119.2 . .
C6 C5 C4 119.3(3) . .
C6 C5 H5 120.3 . .
C4 C5 H5 120.3 . .
C5 C6 C7 120.6(3) . .
C5 C6 H6 119.7 . .
C7 C6 H6 119.7 . .
C6 C7 C8 121.6(3) . .
C6 C7 H7 119.2 . .
C8 C7 H7 119.2 . .
C7 C8 C3 118.5(3) . .
C7 C8 C9 119.4(3) . .
C3 C8 C9 122.1(3) . .
C8 C9 C10 114.5(3) . .
C8 C9 H9A 108.6 . .
C10 C9 H9A 108.6 . .
C8 C9 H9B 108.6 . .
C10 C9 H9B 108.6 . .
H9A C9 H9B 107.6 . .
O3 C10 O4 122.7(3) . .
O3 C10 C9 119.7(3) . .
O4 C10 C9 117.5(3) . .
N2 C11 N1 113.6(3) . .
N2 C11 H11 123.2 . .
N1 C11 H11 123.2 . .
N3 C12 N1 110.2(3) . .
N3 C12 H12 124.9 . .
N1 C12 H12 124.9 . .
N3 C13 C14 112.8(2) . .
N3 C13 H13A 109.0 . .
C14 C13 H13A 109.0 . .
N3 C13 H13B 109.0 . .
C14 C13 H13B 109.0 . .
H13A C13 H13B 107.8 . .
C15 C14 C19 118.9(3) . .
C15 C14 C13 120.8(3) . .
C19 C14 C13 120.4(3) . .
C16 C15 C14 120.9(3) . .
C16 C15 H15 119.6 . .
C14 C15 H15 119.6 . .
C15 C16 C17 119.9(3) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C18 C17 C16 120.0(3) . .
C18 C17 N4 120.5(2) . .
C16 C17 N4 119.5(2) . .
C17 C18 C19 119.6(3) . .
C17 C18 H18 120.2 . .
C19 C18 H18 120.2 . .
C14 C19 C18 120.7(3) . .
C14 C19 H19 119.6 . .
C18 C19 H19 119.6 . .
C21 C20 N4 106.2(2) . .
C21 C20 H20 126.9 . .
N4 C20 H20 126.9 . .
C20 C21 N5 110.7(2) . .
C20 C21 H21 124.7 . .
N5 C21 H21 124.7 . .
N5 C22 N4 111.5(2) . .
N5 C22 H22 124.3 . .
N4 C22 H22 124.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 1.970(2) 1_655
Zn1 O1 1.999(2) .
Zn1 N5 2.019(2) 1_666
Zn1 N1 2.024(2) .
N1 C12 1.321(4) .
N1 C11 1.366(3) .
N2 C11 1.315(4) .
N2 N3 1.357(3) .
N3 C12 1.318(4) .
N3 C13 1.464(4) .
N4 C22 1.345(3) .
N4 C20 1.378(3) .
N4 C17 1.435(3) .
N5 C22 1.328(3) .
N5 C21 1.368(4) .
N5 Zn1 2.019(2) 1_444
O1 C1 1.269(3) .
O2 C1 1.244(3) .
O3 C10 1.250(4) .
O4 C10 1.261(4) .
O4 Zn1 1.970(2) 1_455
C1 C2 1.519(4) .
C2 C3 1.499(4) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C8 1.397(4) .
C3 C4 1.400(5) .
C4 C5 1.370(5) .
C4 H4 0.9300 .
C5 C6 1.358(5) .
C5 H5 0.9300 .
C6 C7 1.366(5) .
C6 H6 0.9300 .
C7 C8 1.388(4) .
C7 H7 0.9300 .
C8 C9 1.507(4) .
C9 C10 1.533(4) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.510(4) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.376(4) .
C14 C19 1.379(4) .
C15 C16 1.375(4) .
C15 H15 0.9300 .
C16 C17 1.379(4) .
C16 H16 0.9300 .
C17 C18 1.372(4) .
C18 C19 1.386(4) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.341(4) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 H22 0.9300 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O4 Zn1 N1 C12 17.7(3) 1_655 . . .
O1 Zn1 N1 C12 134.9(2) . . . .
N5 Zn1 N1 C12 -101.8(2) 1_666 . . .
O4 Zn1 N1 C11 -166.0(2) 1_655 . . .
O1 Zn1 N1 C11 -48.7(3) . . . .
N5 Zn1 N1 C11 74.6(3) 1_666 . . .
C11 N2 N3 C12 0.5(3) . . . .
C11 N2 N3 C13 177.0(3) . . . .
O4 Zn1 O1 C1 -168.95(18) 1_655 . . .
N5 Zn1 O1 C1 -62.4(2) 1_666 . . .
N1 Zn1 O1 C1 65.4(2) . . . .
Zn1 O1 C1 O2 -2.9(3) . . . .
Zn1 O1 C1 C2 176.7(2) . . . .
O2 C1 C2 C3 172.6(3) . . . .
O1 C1 C2 C3 -7.0(5) . . . .
C1 C2 C3 C8 100.5(4) . . . .
C1 C2 C3 C4 -81.5(4) . . . .
C8 C3 C4 C5 -0.9(5) . . . .
C2 C3 C4 C5 -178.9(3) . . . .
C3 C4 C5 C6 0.6(5) . . . .
C4 C5 C6 C7 0.4(5) . . . .
C5 C6 C7 C8 -1.1(5) . . . .
C6 C7 C8 C3 0.7(4) . . . .
C6 C7 C8 C9 -177.6(3) . . . .
C4 C3 C8 C7 0.2(4) . . . .
C2 C3 C8 C7 178.1(3) . . . .
C4 C3 C8 C9 178.5(3) . . . .
C2 C3 C8 C9 -3.6(4) . . . .
C7 C8 C9 C10 -111.3(4) . . . .
C3 C8 C9 C10 70.4(4) . . . .
Zn1 O4 C10 O3 0.8(4) 1_455 . . .
Zn1 O4 C10 C9 -176.0(2) 1_455 . . .
C8 C9 C10 O3 -111.9(4) . . . .
C8 C9 C10 O4 65.0(4) . . . .
N3 N2 C11 N1 -0.8(3) . . . .
C12 N1 C11 N2 0.8(3) . . . .
Zn1 N1 C11 N2 -176.2(2) . . . .
N2 N3 C12 N1 0.0(3) . . . .
C13 N3 C12 N1 -176.3(3) . . . .
C11 N1 C12 N3 -0.4(3) . . . .
Zn1 N1 C12 N3 176.72(17) . . . .
C12 N3 C13 C14 -137.8(3) . . . .
N2 N3 C13 C14 46.4(4) . . . .
N3 C13 C14 C15 -96.9(3) . . . .
N3 C13 C14 C19 84.6(4) . . . .
C19 C14 C15 C16 0.7(5) . . . .
C13 C14 C15 C16 -177.8(3) . . . .
C14 C15 C16 C17 -0.4(5) . . . .
C15 C16 C17 C18 -0.7(5) . . . .
C15 C16 C17 N4 -179.0(3) . . . .
C22 N4 C17 C18 18.3(4) . . . .
C20 N4 C17 C18 -159.3(3) . . . .
C22 N4 C17 C16 -163.4(3) . . . .
C20 N4 C17 C16 18.9(4) . . . .
C16 C17 C18 C19 1.6(5) . . . .
N4 C17 C18 C19 179.8(3) . . . .
C15 C14 C19 C18 0.2(5) . . . .
C13 C14 C19 C18 178.7(3) . . . .
C17 C18 C19 C14 -1.3(5) . . . .
C22 N4 C20 C21 0.1(3) . . . .
C17 N4 C20 C21 178.1(3) . . . .
N4 C20 C21 N5 -0.1(3) . . . .
C22 N5 C21 C20 0.1(3) . . . .
Zn1 N5 C21 C20 -178.6(2) 1_444 . . .
C21 N5 C22 N4 -0.1(3) . . . .
Zn1 N5 C22 N4 178.72(18) 1_444 . . .
C20 N4 C22 N5 0.0(3) . . . .
C17 N4 C22 N5 -178.0(2) . . . .
