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#$Date: 2025-08-23 02:36:08 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/30/8103075.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.
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data_8103075
loop_
_publ_author_name
'Yan Wang'
'Pu-Hong Wen'
'Wei-Xing Zhao'
'Guo-Dong Feng'
'Luan Jiang'
'Hong-Bo Jiang'
_publ_contact_author
;
Prof. Dr. Pu-Hong Wen
Department of Chemistry and Chemical Engineering
Baoji University of Arts and Science
Baoji, Shaanxi 721013
People's Republic of China 
;
_publ_section_title
;
 Crystal structure of
 bis(homophthalato)-bis[2,2'-(1,2-ethanediyl)bis(1H-benzimidazole)]dizinc(II),
 Zn2(C9H6O4)2(C16H14N4)2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              43
_journal_volume                  226
_journal_year                    2011
_chemical_compound_source        'See text'
_chemical_formula_sum            'C50 H40 N8 O8 Zn2'
_chemical_formula_weight         1011.64
_chemical_name_systematic
;
bis[2'2-(1,2-ethanediyl)bis(1H-benzimidazole)]-
dizinc(II) di(2-benzoate-acetate)
;
_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                72.971(5)
_cell_angle_beta                 70.632(5)
_cell_angle_gamma                86.262(5)
_cell_formula_units_Z            1
_cell_length_a                   9.841(5)
_cell_length_b                   10.638(5)
_cell_length_c                   11.772(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1111.0(9)
_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 0.989
_diffrn_measured_fraction_theta_max 0.901
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_sigmaI/netI    0.0960
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6846
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.146
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0446
_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)+(0.0200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                3301
_reflns_number_total             4952
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3250.cff
_cod_data_source_block           11
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               8103075
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 0.54490(4) 0.25600(3) 0.64240(3) 0.03702(12) Uani 1 1 d .
O3 O 0.5678(2) 0.61572(18) 0.27960(18) 0.0500(6) Uani 1 1 d .
N1 N 0.2927(3) -0.0039(3) 0.5827(3) 0.0497(7) Uani 1 1 d .
C19 C 0.7107(3) 0.5308(3) 0.1150(3) 0.0420(7) Uani 1 1 d .
C18 C 0.8052(3) 0.4536(3) 0.1706(3) 0.0403(7) Uani 1 1 d .
O2 O 0.6694(2) 0.38430(19) 0.49653(19) 0.0528(6) Uani 1 1 d .
C23 C 0.8285(3) 0.4666(3) 0.2874(3) 0.0394(7) Uani 1 1 d .
H23A H 0.7903 0.5490 0.3019 0.047 Uiso 1 1 calc R
H23B H 0.9312 0.4692 0.2740 0.047 Uiso 1 1 calc R
N3 N 0.6761(4) -0.0571(3) 0.8807(3) 0.0535(8) Uani 1 1 d .
N4 N 0.6432(3) 0.1225(2) 0.7414(2) 0.0399(6) Uani 1 1 d .
N2 N 0.4136(2) 0.1509(2) 0.6029(2) 0.0372(6) Uani 1 1 d .
C10 C 0.5840(3) 0.0084(3) 0.8227(3) 0.0423(7) Uani 1 1 d .
O1 O 0.7909(3) 0.2413(2) 0.4017(2) 0.0752(8) Uani 1 1 d .
C8 C 0.4130(3) -0.0832(3) 0.7424(3) 0.0490(8) Uani 1 1 d .
H8A H 0.5001 -0.1233 0.7022 0.059 Uiso 1 1 calc R
H8B H 0.3363 -0.1504 0.7795 0.059 Uiso 1 1 calc R
C7 C 0.3764(3) 0.0221(3) 0.6442(3) 0.0399(7) Uani 1 1 d .
C11 C 0.7809(3) 0.1307(3) 0.7490(3) 0.0447(8) Uani 1 1 d .
C25 C 0.6252(3) 0.6376(3) 0.1633(3) 0.0472(8) Uani 1 1 d .
C20 C 0.6963(4) 0.5110(3) 0.0074(3) 0.0582(9) Uani 1 1 d .
H20 H 0.6353 0.5636 -0.0309 0.070 Uiso 1 1 calc R
C9 C 0.4366(3) -0.0413(3) 0.8486(3) 0.0507(8) Uani 1 1 d .
H9A H 0.3696 0.0268 0.8670 0.061 Uiso 1 1 calc R
H9B H 0.4131 -0.1161 0.9234 0.061 Uiso 1 1 calc R
C5 C 0.3506(3) 0.2058(3) 0.5115(3) 0.0406(7) Uani 1 1 d .
C6 C 0.2730(3) 0.1093(3) 0.4988(3) 0.0452(8) Uani 1 1 d .
C24 C 0.7566(3) 0.3538(3) 0.4035(3) 0.0417(7) Uani 1 1 d .
O4 O 0.6158(4) 0.7412(3) 0.0895(2) 0.1198(13) Uani 1 1 d .
C17 C 0.8828(4) 0.3608(3) 0.1148(3) 0.0527(8) Uani 1 1 d .
H17 H 0.9483 0.3107 0.1491 0.063 Uiso 1 1 calc R
C12 C 0.8017(4) 0.0180(3) 0.8370(3) 0.0523(9) Uani 1 1 d .
C4 C 0.3566(4) 0.3355(3) 0.4362(3) 0.0551(9) Uani 1 1 d .
H4 H 0.4091 0.4012 0.4427 0.066 Uiso 1 1 calc R
C16 C 0.8879(4) 0.2299(3) 0.6867(3) 0.0564(9) Uani 1 1 d .
H16 H 0.8757 0.3051 0.6268 0.068 Uiso 1 1 calc R
C21 C 0.7701(4) 0.4153(3) -0.0430(3) 0.0687(11) Uani 1 1 d .
H21 H 0.7560 0.4007 -0.1124 0.082 Uiso 1 1 calc R
C1 C 0.1987(4) 0.1363(4) 0.4143(4) 0.0637(10) Uani 1 1 d .
H1 H 0.1471 0.0706 0.4071 0.076 Uiso 1 1 calc R
C22 C 0.8647(4) 0.3417(3) 0.0100(3) 0.0678(11) Uani 1 1 d .
H22 H 0.9170 0.2785 -0.0251 0.081 Uiso 1 1 calc R
C3 C 0.2822(5) 0.3620(4) 0.3528(4) 0.0763(12) Uani 1 1 d .
H3 H 0.2839 0.4478 0.3022 0.092 Uiso 1 1 calc R
C13 C 0.9273(5) -0.0005(5) 0.8679(4) 0.0741(12) Uani 1 1 d .
H13 H 0.9411 -0.0761 0.9266 0.089 Uiso 1 1 calc R
C14 C 1.0302(4) 0.0998(5) 0.8062(4) 0.0804(14) Uani 1 1 d .
H14 H 1.1156 0.0919 0.8248 0.097 Uiso 1 1 calc R
C15 C 1.0117(4) 0.2121(4) 0.7174(4) 0.0727(12) Uani 1 1 d .
H15 H 1.0850 0.2767 0.6778 0.087 Uiso 1 1 calc R
C2 C 0.2036(4) 0.2643(4) 0.3410(4) 0.0773(12) Uani 1 1 d .
H2 H 0.1544 0.2861 0.2832 0.093 Uiso 1 1 calc R
H111 H 0.252(3) -0.079(3) 0.592(3) 0.044(10) Uiso 1 1 d .
H222 H 0.645(3) -0.133(3) 0.938(3) 0.065(11) Uiso 1 1 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
O2 Zn1 O3 95.73(9) . 2_666
O2 Zn1 N4 115.96(10) . .
O3 Zn1 N4 117.89(9) 2_666 .
O2 Zn1 N2 114.12(10) . .
O3 Zn1 N2 108.83(10) 2_666 .
N2 Zn1 N2 104.49(10) . .
C25 O3 Zn1 123.36(19) . 2_666
C7 N1 C6 109.7(3) . .
C20 C19 C18 119.1(3) . .
C20 C19 C25 117.5(3) . .
C18 C19 C25 123.3(3) . .
C17 C18 C19 118.2(3) . .
C17 C18 C23 118.3(3) . .
C19 C18 C23 123.4(3) . .
C24 O2 Zn1 122.96(19) . .
C18 C23 C24 112.4(2) . .
C10 N3 C12 108.6(3) . .
C10 N4 C11 106.1(2) . .
C10 N4 Zn1 125.3(2) . .
C11 N4 Zn1 128.4(2) . .
C7 N2 C5 105.9(2) . .
C7 N2 Zn1 131.8(2) . .
C5 N2 Zn1 122.10(18) . .
N4 C10 N3 111.0(3) . .
N4 C10 C9 125.3(3) . .
N3 C10 C9 123.6(3) . .
C7 C8 C9 116.3(2) . .
N2 C7 N1 109.8(3) . .
N2 C7 C8 129.1(3) . .
N1 C7 C8 121.0(3) . .
C12 C11 C16 120.6(3) . .
C12 C11 N4 108.9(3) . .
C16 C11 N4 130.5(3) . .
O4 C25 O3 122.5(3) . .
O4 C25 C19 119.3(3) . .
O3 C25 C19 118.2(3) . .
C21 C20 C19 121.4(3) . .
C10 C9 C8 115.4(3) . .
N2 C5 C6 109.7(3) . .
N2 C5 C4 130.1(3) . .
C6 C5 C4 120.1(3) . .
N1 C6 C1 132.9(3) . .
N1 C6 C5 104.8(3) . .
C1 C6 C5 122.3(3) . .
O1 C24 O2 124.9(3) . .
O1 C24 C23 118.2(3) . .
O2 C24 C23 116.8(3) . .
C22 C17 C18 121.4(3) . .
C13 C12 C11 122.3(4) . .
C13 C12 N3 132.3(4) . .
C11 C12 N3 105.5(3) . .
C3 C4 C5 117.4(3) . .
C15 C16 C11 117.2(4) . .
C20 C21 C22 119.4(3) . .
C2 C1 C6 117.5(3) . .
C21 C22 C17 120.3(3) . .
C4 C3 C2 122.1(4) . .
C14 C13 C12 115.8(4) . .
C13 C14 C15 122.7(4) . .
C16 C15 C14 121.4(4) . .
C1 C2 C3 120.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.940(2) .
Zn1 O3 1.949(2) 2_666
Zn1 N4 1.977(2) .
Zn1 N2 2.007(2) .
O3 C25 1.251(3) .
O3 Zn1 1.949(2) 2_666
N1 C7 1.349(4) .
N1 C6 1.365(4) .
C19 C20 1.396(4) .
C19 C18 1.399(4) .
C19 C25 1.504(4) .
C18 C17 1.391(4) .
C18 C23 1.513(4) .
O2 C24 1.261(3) .
C23 C24 1.523(4) .
N3 C10 1.350(4) .
N3 C12 1.378(4) .
N4 C10 1.330(4) .
N4 C11 1.397(4) .
N2 C7 1.344(3) .
N2 C5 1.381(4) .
C10 C9 1.480(4) .
O1 C24 1.226(3) .
C8 C7 1.480(4) .
C8 C9 1.532(4) .
C11 C12 1.391(4) .
C11 C16 1.392(4) .
C25 O4 1.207(4) .
C20 C21 1.374(4) .
C5 C6 1.389(4) .
C5 C4 1.397(4) .
C6 C1 1.376(4) .
C17 C22 1.376(4) .
C12 C13 1.387(5) .
C4 C3 1.366(5) .
C16 C15 1.368(5) .
C21 C22 1.368(5) .
C1 C2 1.376(5) .
C3 C2 1.399(5) .
C13 C14 1.375(6) .
C14 C15 1.385(6) .
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
N1 H111 O1 0.88(3) 1.78(3) 2.643(4) 167(3) 2_656
N3 H222 O4 0.88(3) 1.84(3) 2.666(4) 156(3) 1_546
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139207403
