#------------------------------------------------------------------------------
#$Date: 2022-05-19 11:18:22 +0300 (Thu, 19 May 2022) $
#$Revision: 275538 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/52/8105297.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_8105297
loop_
_publ_author_name
'Shi, Rui'
'Zhu, Xia'
'Lin, Shi-Yong'
'Su, Yi'
'He, Yu-Yang'
'Zhang, Song-Yao'
_publ_section_title
;
 Crystal structure of
 poly[aqua-(μ4-benzene-1,2,4,5-tetracarboxylato-κ4O,O′,O′′,O′′′)bis(μ2-1-(4-(1H-imidazol-1-yl)benzyl)-1H-1,2,4-triazole-κ2
 N:N)dinickel(II)], NiC17H14N5O5
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              817
_journal_page_last               819
_journal_paper_doi               10.1515/ncrs-2020-0027
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C17 H14 N5 Ni O5'
_chemical_formula_sum            'C17 H14 N5 Ni O5'
_chemical_formula_weight         427.04
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                93.9550(10)
_cell_angle_beta                 99.9510(10)
_cell_angle_gamma                109.9460(10)
_cell_formula_units_Z            2
_cell_length_a                   7.8199(8)
_cell_length_b                   8.6969(8)
_cell_length_c                   13.1934(13)
_cell_measurement_reflns_used    2540
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.396
_cell_measurement_theta_min      2.781
_cell_volume                     822.79(14)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6609
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.551
_diffrn_reflns_theta_min         2.515
_exptl_absorpt_coefficient_mu    1.224
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1675 before and 0.0962 after correction. The Ratio of minimum to maximum transmission is 0.7629. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_description       block
_exptl_crystal_F_000             438
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3516
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0281P)²+0.3440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0688
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2994
_reflns_number_total             3516
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2020-0027_suppl.cif
_cod_data_source_block           niitmbbtec
_cod_database_code               8105297
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.887
_shelx_estimated_absorpt_t_min   0.710
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H5A-O5
 0.85 with sigma of 0.02
 H5B-O5
 0.85 with sigma of 0.02
3.a Rotating group:
 O5(H5A,H5B)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 1.11693(4) 0.42735(3) 0.86241(2) 0.01385(8) Uani 1 1 d . . . . .
O1 O 0.8785(2) 0.27386(17) 0.89655(11) 0.0198(3) Uani 1 1 d . . . . .
O2 O 0.7743(2) 0.43376(17) 0.99045(11) 0.0189(3) Uani 1 1 d . . . . .
O3 O 0.5525(2) -0.28934(19) 1.18023(11) 0.0213(3) Uani 1 1 d . . . . .
O4 O 0.7645(2) -0.26238(18) 1.08055(12) 0.0218(3) Uani 1 1 d . . . . .
O5 O 1.3828(2) 0.56786(19) 0.82992(12) 0.0267(4) Uani 1 1 d D . . . .
H5A H 1.424387 0.489362 0.820411 0.040 Uiso 1 1 d DGR . . . .
H5B H 1.441625 0.619155 0.888133 0.040 Uiso 1 1 d DGR . . . .
N1 N 1.0189(3) 0.6108(2) 0.81339(13) 0.0193(4) Uani 1 1 d . . . . .
N2 N 0.8882(3) 0.7913(2) 0.78258(13) 0.0205(4) Uani 1 1 d . . . . .
N3 N 1.0105(3) 0.8135(3) 0.71804(15) 0.0308(5) Uani 1 1 d . . . . .
N4 N -0.0242(3) 0.6895(2) 0.29079(13) 0.0218(4) Uani 1 1 d . . . . .
N5 N 0.1619(3) 0.7691(2) 0.44574(14) 0.0242(4) Uani 1 1 d . . . . .
C1 C 1.0853(4) 0.7022(3) 0.73978(18) 0.0282(5) Uani 1 1 d . . . . .
H1 H 1.178208 0.686918 0.706717 0.034 Uiso 1 1 calc R . . . .
C2 C 0.8954(3) 0.6710(3) 0.83851(16) 0.0197(5) Uani 1 1 d . . . . .
H2 H 0.822787 0.634107 0.888871 0.024 Uiso 1 1 calc R . . . .
C3 C 0.7771(3) 0.8959(3) 0.78666(17) 0.0258(5) Uani 1 1 d . . . . .
H3A H 0.860356 1.012922 0.794486 0.031 Uiso 1 1 calc R . . . .
H3B H 0.721855 0.880149 0.849006 0.031 Uiso 1 1 calc R . . . .
C4 C 0.6232(3) 0.8617(3) 0.69230(17) 0.0222(5) Uani 1 1 d . . . . .
C5 C 0.5190(3) 0.9637(3) 0.68616(17) 0.0231(5) Uani 1 1 d . . . . .
H5 H 0.550309 1.053941 0.739383 0.028 Uiso 1 1 calc R . . . .
C6 C 0.3706(3) 0.9362(3) 0.60399(17) 0.0238(5) Uani 1 1 d . . . . .
H6 H 0.302925 1.008660 0.600045 0.029 Uiso 1 1 calc R . . . .
C7 C 0.3220(3) 0.8029(3) 0.52795(17) 0.0233(5) Uani 1 1 d . . . . .
C8 C 0.4229(4) 0.7002(3) 0.5329(2) 0.0433(8) Uani 1 1 d . . . . .
H8 H 0.389004 0.608180 0.480560 0.052 Uiso 1 1 calc R . . . .
C9 C 0.5739(4) 0.7310(3) 0.6141(2) 0.0405(7) Uani 1 1 d . . . . .
H9 H 0.644573 0.661038 0.616053 0.049 Uiso 1 1 calc R . . . .
C10 C 0.1411(3) 0.7086(3) 0.34532(16) 0.0243(5) Uani 1 1 d . . . . .
H10 H 0.234147 0.683072 0.317649 0.029 Uiso 1 1 calc R . . . .
C11 C -0.0007(4) 0.7901(4) 0.45543(18) 0.0346(6) Uani 1 1 d . . . . .
H11 H -0.028768 0.831173 0.516630 0.041 Uiso 1 1 calc R . . . .
C12 C -0.1134(4) 0.7403(3) 0.35963(18) 0.0323(6) Uani 1 1 d . . . . .
H12 H -0.236369 0.740515 0.342675 0.039 Uiso 1 1 calc R . . . .
C13 C 0.7718(3) 0.2966(2) 0.95147(14) 0.0136(4) Uani 1 1 d . . . . .
C14 C 0.6285(3) 0.1415(2) 0.97369(14) 0.0134(4) Uani 1 1 d . . . . .
C15 C 0.6881(3) 0.0262(2) 1.02296(15) 0.0146(4) Uani 1 1 d . . . . .
H15 H 0.817120 0.043573 1.038152 0.018 Uiso 1 1 calc R . . . .
C16 C 0.5629(3) -0.1137(2) 1.05035(14) 0.0136(4) Uani 1 1 d . . . . .
C17 C 0.6318(3) -0.2314(2) 1.10908(15) 0.0153(4) Uani 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'
Ni Ni 0.3393 1.1124 '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'
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 Ni1 O2 96.32(6) . 2_767
O1 Ni1 O4 85.66(6) . 2_757
O1 Ni1 O5 173.31(6) . .
O1 Ni1 N1 97.90(7) . .
O1 Ni1 N4 89.02(7) . 2_666
O2 Ni1 O5 84.41(6) 2_767 .
O2 Ni1 N1 89.14(6) 2_767 .
O4 Ni1 O2 86.58(6) 2_757 2_767
O4 Ni1 O5 87.75(6) 2_757 .
O4 Ni1 N1 174.72(7) 2_757 .
O4 Ni1 N4 96.62(7) 2_757 2_666
N1 Ni1 O5 88.75(7) . .
N4 Ni1 O2 173.99(7) 2_666 2_767
N4 Ni1 O5 90.61(7) 2_666 .
N4 Ni1 N1 87.38(7) 2_666 .
C13 O1 Ni1 132.66(14) . .
C13 O2 Ni1 133.79(13) . 2_767
C17 O4 Ni1 126.47(13) . 2_757
Ni1 O5 H5A 99.4 . .
Ni1 O5 H5B 101.9 . .
H5A O5 H5B 105.1 . .
C1 N1 Ni1 121.80(15) . .
C2 N1 Ni1 134.87(15) . .
C2 N1 C1 103.32(18) . .
N3 N2 C3 120.99(18) . .
C2 N2 N3 110.11(18) . .
C2 N2 C3 128.9(2) . .
C1 N3 N2 102.37(18) . .
C10 N4 Ni1 122.04(15) . 2_666
C10 N4 C12 105.37(18) . .
C12 N4 Ni1 132.05(16) . 2_666
C10 N5 C7 127.0(2) . .
C10 N5 C11 107.04(19) . .
C11 N5 C7 125.92(19) . .
N1 C1 H1 122.8 . .
N3 C1 N1 114.4(2) . .
N3 C1 H1 122.8 . .
N1 C2 N2 109.75(19) . .
N1 C2 H2 125.1 . .
N2 C2 H2 125.1 . .
N2 C3 H3A 108.7 . .
N2 C3 H3B 108.7 . .
N2 C3 C4 114.03(18) . .
H3A C3 H3B 107.6 . .
C4 C3 H3A 108.7 . .
C4 C3 H3B 108.7 . .
C5 C4 C3 117.88(19) . .
C9 C4 C3 124.0(2) . .
C9 C4 C5 118.1(2) . .
C4 C5 H5 119.3 . .
C6 C5 C4 121.3(2) . .
C6 C5 H5 119.3 . .
C5 C6 H6 120.3 . .
C7 C6 C5 119.5(2) . .
C7 C6 H6 120.3 . .
C6 C7 N5 119.5(2) . .
C8 C7 N5 120.4(2) . .
C8 C7 C6 120.1(2) . .
C7 C8 H8 120.0 . .
C7 C8 C9 120.0(2) . .
C9 C8 H8 120.0 . .
C4 C9 C8 121.0(2) . .
C4 C9 H9 119.5 . .
C8 C9 H9 119.5 . .
N4 C10 N5 111.5(2) . .
N4 C10 H10 124.3 . .
N5 C10 H10 124.3 . .
N5 C11 H11 127.1 . .
C12 C11 N5 105.8(2) . .
C12 C11 H11 127.1 . .
N4 C12 H12 124.9 . .
C11 C12 N4 110.3(2) . .
C11 C12 H12 124.9 . .
O1 C13 O2 126.50(19) . .
O1 C13 C14 115.56(17) . .
O2 C13 C14 117.93(18) . .
C15 C14 C13 119.29(18) . .
C15 C14 C16 119.00(18) . 2_657
C16 C14 C13 121.66(17) 2_657 .
C14 C15 H15 119.2 . .
C16 C15 C14 121.54(18) . .
C16 C15 H15 119.2 . .
C14 C16 C17 120.01(18) 2_657 .
C15 C16 C14 119.45(18) . 2_657
C15 C16 C17 120.50(18) . .
O3 C17 O4 126.50(18) . .
O3 C17 C16 117.47(18) . .
O4 C17 C16 116.03(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.0339(15) .
Ni1 O2 2.0870(14) 2_767
Ni1 O4 2.0735(14) 2_757
Ni1 O5 2.1556(16) .
Ni1 N1 2.0876(17) .
Ni1 N4 2.0859(18) 2_666
O1 C13 1.250(2) .
O2 C13 1.258(2) .
O3 C17 1.254(2) .
O4 C17 1.266(2) .
O5 H5A 0.8610 .
O5 H5B 0.8314 .
N1 C1 1.358(3) .
N1 C2 1.322(3) .
N2 N3 1.362(3) .
N2 C2 1.332(3) .
N2 C3 1.461(3) .
N3 C1 1.315(3) .
N4 C10 1.316(3) .
N4 C12 1.371(3) .
N5 C7 1.437(3) .
N5 C10 1.353(3) .
N5 C11 1.371(3) .
C1 H1 0.9500 .
C2 H2 0.9500 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C3 C4 1.508(3) .
C4 C5 1.391(3) .
C4 C9 1.381(3) .
C5 H5 0.9500 .
C5 C6 1.385(3) .
C6 H6 0.9500 .
C6 C7 1.379(3) .
C7 C8 1.377(3) .
C8 H8 0.9500 .
C8 C9 1.387(3) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 H11 0.9500 .
C11 C12 1.357(3) .
C12 H12 0.9500 .
C13 C14 1.516(3) .
C14 C15 1.396(3) .
C14 C16 1.406(3) 2_657
C15 H15 0.9500 .
C15 C16 1.393(3) .
C16 C17 1.510(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
_geom_hbond_publ_flag
O5 H5A O3 0.86 1.81 2.638(2) 160.9 2_757 yes
C2 H2 O2 0.95 2.24 3.011(3) 137.5 . yes
C3 H3A O1 0.99 2.51 3.271(3) 134.0 1_565 yes
C11 H11 N3 0.95 2.64 3.441(3) 141.9 1_455 yes
C12 H12 O3 0.95 2.41 3.133(3) 133.0 1_464 yes
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
Ni1 O1 C13 O2 10.6(3) . . . .
Ni1 O1 C13 C14 -168.26(12) . . . .
Ni1 O2 C13 O1 -99.0(2) 2_767 . . .
Ni1 O2 C13 C14 79.9(2) 2_767 . . .
Ni1 O4 C17 O3 3.3(3) 2_757 . . .
Ni1 O4 C17 C16 -176.27(12) 2_757 . . .
Ni1 N1 C1 N3 -179.49(16) . . . .
Ni1 N1 C2 N2 179.36(15) . . . .
Ni1 N4 C10 N5 -172.50(14) 2_666 . . .
Ni1 N4 C12 C11 171.59(18) 2_666 . . .
O1 C13 C14 C15 58.1(2) . . . .
O1 C13 C14 C16 -124.4(2) . . . 2_657
O2 C13 C14 C15 -120.8(2) . . . .
O2 C13 C14 C16 56.6(3) . . . 2_657
N2 N3 C1 N1 0.1(3) . . . .
N2 C3 C4 C5 -175.4(2) . . . .
N2 C3 C4 C9 7.7(4) . . . .
N3 N2 C2 N1 -0.2(3) . . . .
N3 N2 C3 C4 72.4(3) . . . .
N5 C7 C8 C9 -178.1(3) . . . .
N5 C11 C12 N4 -0.2(3) . . . .
C1 N1 C2 N2 0.2(2) . . . .
C2 N1 C1 N3 -0.2(3) . . . .
C2 N2 N3 C1 0.1(3) . . . .
C2 N2 C3 C4 -110.3(3) . . . .
C3 N2 N3 C1 177.8(2) . . . .
C3 N2 C2 N1 -177.7(2) . . . .
C3 C4 C5 C6 -177.4(2) . . . .
C3 C4 C9 C8 175.7(3) . . . .
C4 C5 C6 C7 1.6(4) . . . .
C5 C4 C9 C8 -1.2(4) . . . .
C5 C6 C7 N5 176.6(2) . . . .
C5 C6 C7 C8 -1.3(4) . . . .
C6 C7 C8 C9 -0.2(4) . . . .
C7 N5 C10 N4 178.9(2) . . . .
C7 N5 C11 C12 -178.8(2) . . . .
C7 C8 C9 C4 1.5(5) . . . .
C9 C4 C5 C6 -0.3(4) . . . .
C10 N4 C12 C11 0.1(3) . . . .
C10 N5 C7 C6 144.7(2) . . . .
C10 N5 C7 C8 -37.4(4) . . . .
C10 N5 C11 C12 0.2(3) . . . .
C11 N5 C7 C6 -36.4(4) . . . .
C11 N5 C7 C8 141.5(3) . . . .
C11 N5 C10 N4 -0.2(3) . . . .
C12 N4 C10 N5 0.0(3) . . . .
C13 C14 C15 C16 176.35(17) . . . .
C14 C15 C16 C14 1.2(3) . . . 2_657
C14 C15 C16 C17 -176.47(18) . . . .
C14 C16 C17 O3 -38.2(3) 2_657 . . .
C14 C16 C17 O4 141.38(19) 2_657 . . .
C15 C16 C17 O3 139.4(2) . . . .
C15 C16 C17 O4 -41.0(3) . . . .
C16 C14 C15 C16 -1.2(3) 2_657 . . .
