#------------------------------------------------------------------------------
#$Date: 2023-03-09 12:19:53 +0200 (Thu, 09 Mar 2023) $
#$Revision: 281771 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/68/8106898.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_8106898
loop_
_publ_author_name
'Jian, Shou-Jun'
'Liang, Zhen'
'Yang, Yan-Qiu'
'Yang, Huai-Xia'
_publ_section_title
;
 Crystal structure of
 catena-poly[diaqua-bis(benzene-1,2,4,5-tetracarboxylato-\kN)(m2-2-(1H-1,2,4-trizol-1-ylmethyl)-1H-3,1-benzimidazol-3-ium-κ2
 O:O′)zinc(II)] dihydrate, C30H30N10O12Zn
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              431
_journal_page_last               433
_journal_paper_doi               10.1515/ncrs-2015-0111
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C30 H30 N10 O12 Zn'
_chemical_formula_weight         788.01
_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                90.86(3)
_cell_angle_beta                 107.87(3)
_cell_angle_gamma                100.22(3)
_cell_formula_units_Z            1
_cell_length_a                   7.6409(15)
_cell_length_b                   10.438(2)
_cell_length_c                   11.246(2)
_cell_measurement_reflns_used    2819
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8684
_cell_measurement_theta_min      1.9078
_cell_volume                     837.8(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10469
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.8947
_exptl_absorpt_correction_T_min  0.8543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2006)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             406
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0377
_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)+(0.0336P)²+0.4960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                3587
_reflns_number_total             3947
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0111_suppl.cif
_cod_data_source_block           p
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' 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.

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               8106898
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 0.5000 0.5000 1.0000 0.02292(9) Uani 1 2 d S . .
N1 N 0.6494(2) 0.67856(16) 0.95651(14) 0.0277(3) Uani 1 1 d . . .
N2 N 0.7288(3) 0.89156(17) 0.92877(17) 0.0382(4) Uani 1 1 d . . .
N3 N 0.8343(2) 0.81922(16) 0.88836(15) 0.0288(3) Uani 1 1 d . . .
N4 N 0.8908(2) 1.02733(16) 0.65613(16) 0.0337(4) Uani 1 1 d . . .
H4B H 0.9547 1.0976 0.7008 0.040 Uiso 1 1 calc R . .
N5 N 0.7667(2) 0.82241(16) 0.60356(16) 0.0337(4) Uani 1 1 d . . .
H5A H 0.7377 0.7396 0.6085 0.040 Uiso 1 1 calc R . .
O1 O 0.30676(17) 0.47709(13) 0.81758(11) 0.0270(3) Uani 1 1 d . . .
O2 O 0.1328(2) 0.62567(15) 0.82631(12) 0.0385(4) Uani 1 1 d . . .
O3 O -0.2259(2) 0.41193(14) 0.73513(13) 0.0354(3) Uani 1 1 d . . .
O4 O -0.33910(17) 0.58108(13) 0.64670(12) 0.0282(3) Uani 1 1 d . . .
O5 O 0.6522(2) 0.38201(15) 0.93468(14) 0.0314(3) Uani 1 1 d . . .
O6 O 0.0200(3) 0.24783(16) 0.79294(18) 0.0492(4) Uani 1 1 d . . .
C1 C 0.1816(2) 0.54245(17) 0.76959(15) 0.0219(3) Uani 1 1 d . . .
C2 C 0.0850(2) 0.51645(17) 0.62968(15) 0.0206(3) Uani 1 1 d . . .
C3 C -0.1087(2) 0.50535(17) 0.57841(15) 0.0203(3) Uani 1 1 d . . .
C4 C -0.1924(2) 0.49004(17) 0.44895(16) 0.0222(3) Uani 1 1 d . . .
H4A H -0.3212 0.4841 0.4150 0.027 Uiso 1 1 calc R . .
C5 C -0.2335(2) 0.49988(17) 0.66016(16) 0.0229(4) Uani 1 1 d . . .
C6 C 0.7856(3) 0.69364(18) 0.90626(17) 0.0273(4) Uani 1 1 d . . .
H6A H 0.8398 0.6267 0.8863 0.033 Uiso 1 1 calc R . .
C7 C 0.6212(3) 0.8021(2) 0.9687(2) 0.0363(5) Uani 1 1 d . . .
H7A H 0.5320 0.8219 1.0031 0.044 Uiso 1 1 calc R . .
C8 C 0.9678(3) 0.8778(2) 0.82707(19) 0.0324(4) Uani 1 1 d . . .
H8A H 1.0515 0.8185 0.8254 0.039 Uiso 1 1 calc R . .
H8B H 1.0427 0.9576 0.8751 0.039 Uiso 1 1 calc R . .
C9 C 0.8730(3) 0.90807(18) 0.69651(18) 0.0294(4) Uani 1 1 d . . .
C10 C 0.7099(3) 0.8887(2) 0.4965(2) 0.0357(5) Uani 1 1 d . . .
C11 C 0.5961(4) 0.8473(3) 0.3753(2) 0.0529(6) Uani 1 1 d . . .
H11A H 0.5425 0.7598 0.3513 0.063 Uiso 1 1 calc R . .
C12 C 0.5669(4) 0.9428(3) 0.2925(2) 0.0642(8) Uani 1 1 d . . .
H12A H 0.4900 0.9190 0.2105 0.077 Uiso 1 1 calc R . .
C13 C 0.6479(4) 1.0735(3) 0.3266(3) 0.0622(8) Uani 1 1 d . . .
H13A H 0.6242 1.1342 0.2668 0.075 Uiso 1 1 calc R . .
C14 C 0.7614(4) 1.1152(3) 0.4453(2) 0.0513(6) Uani 1 1 d . . .
H14A H 0.8168 1.2025 0.4681 0.062 Uiso 1 1 calc R . .
C15 C 0.7894(3) 1.0193(2) 0.5303(2) 0.0358(5) Uani 1 1 d . . .
H1W H 0.738(4) 0.372(3) 0.997(3) 0.052(8) Uiso 1 1 d . . .
H2W H 0.686(4) 0.398(3) 0.869(3) 0.064(9) Uiso 1 1 d . . .
H3W H -0.062(4) 0.298(3) 0.775(3) 0.059(9) Uiso 1 1 d . . .
H4W H 0.117(5) 0.288(3) 0.794(3) 0.063(10) 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
O5 Zn1 O5 180.000(1) . 2_667
O5 Zn1 O1 92.20(6) . 2_667
O5 Zn1 O1 87.80(6) 2_667 2_667
O5 Zn1 O1 87.80(6) . .
O5 Zn1 O1 92.20(6) 2_667 .
O1 Zn1 O1 180.000(1) 2_667 .
O5 Zn1 N1 86.18(6) . 2_667
O5 Zn1 N1 93.82(6) 2_667 2_667
O1 Zn1 N1 90.48(7) 2_667 2_667
O1 Zn1 N1 89.52(7) . 2_667
O5 Zn1 N1 93.82(6) . .
O5 Zn1 N1 86.18(6) 2_667 .
O1 Zn1 N1 89.52(7) 2_667 .
O1 Zn1 N1 90.48(7) . .
N1 Zn1 N1 180.000(1) 2_667 .
C6 N1 C7 103.00(16) . .
C6 N1 Zn1 128.22(13) . .
C7 N1 Zn1 128.73(13) . .
C7 N2 N3 101.80(17) . .
C6 N3 N2 110.20(16) . .
C6 N3 C8 128.25(17) . .
N2 N3 C8 121.40(16) . .
C9 N4 C15 108.50(17) . .
C9 N4 H4B 125.7 . .
C15 N4 H4B 125.7 . .
C9 N5 C10 108.39(17) . .
C9 N5 H5A 125.8 . .
C10 N5 H5A 125.8 . .
C1 O1 Zn1 128.71(12) . .
Zn1 O5 H1W 104.8(18) . .
Zn1 O5 H2W 122.4(19) . .
H1W O5 H2W 114(3) . .
H3W O6 H4W 109(3) . .
O2 C1 O1 126.00(16) . .
O2 C1 C2 117.89(16) . .
O1 C1 C2 116.11(15) . .
C4 C2 C3 119.61(15) 2_566 .
C4 C2 C1 119.20(15) 2_566 .
C3 C2 C1 121.12(15) . .
C4 C3 C2 119.95(15) . .
C4 C3 C5 118.34(15) . .
C2 C3 C5 121.56(15) . .
C2 C4 C3 120.43(16) 2_566 .
C2 C4 H4A 119.8 2_566 .
C3 C4 H4A 119.8 . .
O4 C5 O3 124.79(16) . .
O4 C5 C3 118.08(16) . .
O3 C5 C3 117.11(16) . .
N1 C6 N3 109.82(17) . .
N1 C6 H6A 125.1 . .
N3 C6 H6A 125.1 . .
N2 C7 N1 115.18(18) . .
N2 C7 H7A 122.4 . .
N1 C7 H7A 122.4 . .
N3 C8 C9 112.00(16) . .
N3 C8 H8A 109.2 . .
C9 C8 H8A 109.2 . .
N3 C8 H8B 109.2 . .
C9 C8 H8B 109.2 . .
H8A C8 H8B 107.9 . .
N5 C9 N4 110.11(18) . .
N5 C9 C8 126.03(18) . .
N4 C9 C8 123.82(18) . .
C15 C10 C11 121.1(2) . .
C15 C10 N5 106.57(18) . .
C11 C10 N5 132.3(2) . .
C12 C11 C10 116.2(3) . .
C12 C11 H11A 121.9 . .
C10 C11 H11A 121.9 . .
C11 C12 C13 122.5(3) . .
C11 C12 H12A 118.8 . .
C13 C12 H12A 118.8 . .
C14 C13 C12 121.8(3) . .
C14 C13 H13A 119.1 . .
C12 C13 H13A 119.1 . .
C13 C14 C15 116.1(3) . .
C13 C14 H14A 122.0 . .
C15 C14 H14A 122.0 . .
N4 C15 C10 106.43(18) . .
N4 C15 C14 131.2(2) . .
C10 C15 C14 122.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 2.1008(15) .
Zn1 O5 2.1008(15) 2_667
Zn1 O1 2.1087(14) 2_667
Zn1 O1 2.1087(14) .
Zn1 N1 2.1520(17) 2_667
Zn1 N1 2.1520(17) .
N1 C6 1.317(2) .
N1 C7 1.356(3) .
N2 C7 1.310(3) .
N2 N3 1.363(2) .
N3 C6 1.333(2) .
N3 C8 1.453(2) .
N4 C9 1.330(3) .
N4 C15 1.382(3) .
N4 H4B 0.8600 .
N5 C9 1.321(3) .
N5 C10 1.388(3) .
N5 H5A 0.8600 .
O1 C1 1.264(2) .
O2 C1 1.243(2) .
O3 C5 1.253(2) .
O4 C5 1.251(2) .
O5 H1W 0.82(3) .
O5 H2W 0.86(3) .
O6 H3W 0.86(3) .
O6 H4W 0.78(3) .
C1 C2 1.516(2) .
C2 C4 1.387(2) 2_566
C2 C3 1.397(2) .
C3 C4 1.393(2) .
C3 C5 1.509(2) .
C4 C2 1.387(2) 2_566
C4 H4A 0.9300 .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C8 C9 1.491(3) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C10 C15 1.386(3) .
C10 C11 1.387(3) .
C11 C12 1.375(4) .
C11 H11A 0.9300 .
C12 C13 1.389(4) .
C12 H12A 0.9300 .
C13 C14 1.365(4) .
C13 H13A 0.9300 .
C14 C15 1.393(3) .
C14 H14A 0.9300 .
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
O6 H3W O3 0.86(3) 1.84(3) 2.704(3) 176(3) .
O6 H4W O1 0.78(3) 2.19(3) 2.890(3) 149(3) .
O5 H1W O2 0.82(3) 1.92(3) 2.697(2) 156(3) 2_667
O5 H2W O3 0.86(3) 1.83(3) 2.684(2) 172(3) 1_655
N5 H5A O4 0.86 1.76 2.606(2) 167.0 1_655
N4 H4B O6 0.86 1.77 2.607(3) 163.1 1_665
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
O5 Zn1 N1 C6 0.10(16) . . . .
O5 Zn1 N1 C6 -179.90(16) 2_667 . . .
O1 Zn1 N1 C6 92.27(16) 2_667 . . .
O1 Zn1 N1 C6 -87.73(16) . . . .
N1 Zn1 N1 C6 -109(100) 2_667 . . .
O5 Zn1 N1 C7 176.86(17) . . . .
O5 Zn1 N1 C7 -3.14(17) 2_667 . . .
O1 Zn1 N1 C7 -90.97(17) 2_667 . . .
O1 Zn1 N1 C7 89.03(17) . . . .
N1 Zn1 N1 C7 68(100) 2_667 . . .
C7 N2 N3 C6 -0.2(2) . . . .
C7 N2 N3 C8 175.69(18) . . . .
O5 Zn1 O1 C1 -164.49(15) . . . .
O5 Zn1 O1 C1 15.51(15) 2_667 . . .
O1 Zn1 O1 C1 -61(100) 2_667 . . .
N1 Zn1 O1 C1 109.31(15) 2_667 . . .
N1 Zn1 O1 C1 -70.69(15) . . . .
Zn1 O1 C1 O2 -8.9(3) . . . .
Zn1 O1 C1 C2 170.49(11) . . . .
O2 C1 C2 C4 133.53(19) . . . 2_566
O1 C1 C2 C4 -45.9(2) . . . 2_566
O2 C1 C2 C3 -43.3(2) . . . .
O1 C1 C2 C3 137.27(17) . . . .
C4 C2 C3 C4 -1.1(3) 2_566 . . .
C1 C2 C3 C4 175.77(16) . . . .
C4 C2 C3 C5 174.53(16) 2_566 . . .
C1 C2 C3 C5 -8.6(3) . . . .
C2 C3 C4 C2 1.1(3) . . . 2_566
C5 C3 C4 C2 -174.66(16) . . . 2_566
C4 C3 C5 O4 -59.3(2) . . . .
C2 C3 C5 O4 125.10(19) . . . .
C4 C3 C5 O3 119.34(19) . . . .
C2 C3 C5 O3 -56.3(2) . . . .
C7 N1 C6 N3 -0.7(2) . . . .
Zn1 N1 C6 N3 176.76(12) . . . .
N2 N3 C6 N1 0.5(2) . . . .
C8 N3 C6 N1 -174.95(18) . . . .
N3 N2 C7 N1 -0.3(2) . . . .
C6 N1 C7 N2 0.6(2) . . . .
Zn1 N1 C7 N2 -176.80(14) . . . .
C6 N3 C8 C9 101.1(2) . . . .
N2 N3 C8 C9 -73.9(2) . . . .
C10 N5 C9 N4 -0.6(2) . . . .
C10 N5 C9 C8 -178.13(18) . . . .
C15 N4 C9 N5 0.5(2) . . . .
C15 N4 C9 C8 178.12(18) . . . .
N3 C8 C9 N5 -62.2(3) . . . .
N3 C8 C9 N4 120.6(2) . . . .
C9 N5 C10 C15 0.4(2) . . . .
C9 N5 C10 C11 -178.7(2) . . . .
C15 C10 C11 C12 -0.4(4) . . . .
N5 C10 C11 C12 178.6(2) . . . .
C10 C11 C12 C13 0.9(4) . . . .
C11 C12 C13 C14 -0.3(5) . . . .
C12 C13 C14 C15 -0.6(4) . . . .
C9 N4 C15 C10 -0.2(2) . . . .
C9 N4 C15 C14 179.4(2) . . . .
C11 C10 C15 N4 179.1(2) . . . .
N5 C10 C15 N4 -0.1(2) . . . .
C11 C10 C15 C14 -0.6(4) . . . .
N5 C10 C15 C14 -179.8(2) . . . .
C13 C14 C15 N4 -178.6(2) . . . .
C13 C14 C15 C10 1.1(4) . . . .
