#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/23/7022373.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_7022373
loop_
_publ_author_name
'McMorran, David A.'
'McAdam, C. John'
'van der Salm, Holly'
'Gordon, Keith C.'
_publ_section_title
;
 1,5-Diarylbiguanides and their nickel(II) complexes.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2948
_journal_page_last               2962
_journal_paper_doi               10.1039/c2dt32483k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C36 H44 N10 Ni, 4(C2 H6 O S)'
_chemical_formula_sum            'C44 H68 N10 Ni O4 S4'
_chemical_formula_weight         988.03
_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                92.325(5)
_cell_angle_beta                 104.102(5)
_cell_angle_gamma                110.911(5)
_cell_formula_units_Z            1
_cell_length_a                   8.701(5)
_cell_length_b                   11.840(5)
_cell_length_c                   13.424(5)
_cell_measurement_reflns_used    7123
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      34.49
_cell_measurement_theta_min      2.57
_cell_volume                     1240.4(10)
_computing_cell_refinement       'ApexII and SAINT (Bruker, 2001)'
_computing_data_collection       'ApexII (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SAINT
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker Kappa ApexII 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  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34673
_diffrn_reflns_theta_full        34.89
_diffrn_reflns_theta_max         34.89
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  0.92400
_exptl_absorpt_correction_T_min  0.76800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         10423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0409
_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)+(0.0525P)²+0.1352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                8241
_reflns_number_total             10423
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2dt32483k.txt
_cod_data_source_block           dma34
_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.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022373
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
Ni1 Ni 0.0000 0.5000 0.0000 0.01045(5) Uani 1 2 d S . .
N1 N -0.10853(12) 0.40010(9) -0.12661(8) 0.01374(19) Uani 1 1 d . . .
H1 H -0.055(2) 0.4118(15) -0.1764(13) 0.024(4) Uiso 1 1 d . . .
C1 C -0.26760(14) 0.31780(10) -0.16035(9) 0.0119(2) Uani 1 1 d . . .
N2 N -0.38237(12) 0.28265(9) -0.10575(7) 0.01375(19) Uani 1 1 d . . .
C2 C -0.34327(14) 0.34056(10) -0.00887(9) 0.0127(2) Uani 1 1 d . . .
N3 N -0.19813(12) 0.42981(9) 0.04159(8) 0.01442(19) Uani 1 1 d . . .
H3 H -0.203(2) 0.4560(16) 0.1007(14) 0.025(4) Uiso 1 1 d . . .
N4 N -0.31730(12) 0.26131(10) -0.26174(8) 0.0154(2) Uani 1 1 d . . .
H4 H -0.237(2) 0.2898(14) -0.2939(12) 0.019(4) Uiso 1 1 d . . .
C3 C -0.47411(14) 0.17547(10) -0.32342(9) 0.0124(2) Uani 1 1 d . . .
C4 C -0.60655(14) 0.10061(10) -0.28575(9) 0.0133(2) Uani 1 1 d . . .
H4B H -0.5959 0.1072 -0.2149 0.016 Uiso 1 1 calc R . .
C5 C -0.75499(14) 0.01584(10) -0.35532(9) 0.0136(2) Uani 1 1 d . . .
C6 C -0.77000(15) 0.00532(10) -0.46165(9) 0.0148(2) Uani 1 1 d . . .
H6A H -0.8692 -0.0512 -0.5073 0.018 Uiso 1 1 calc R . .
C7 C -0.63826(14) 0.07840(10) -0.50031(9) 0.0129(2) Uani 1 1 d . . .
C8 C -0.49171(14) 0.16289(10) -0.43076(9) 0.0130(2) Uani 1 1 d . . .
H8A H -0.4033 0.2122 -0.4557 0.016 Uiso 1 1 calc R . .
C9 C -0.89597(16) -0.06485(11) -0.31353(10) 0.0190(2) Uani 1 1 d . . .
H9A H -0.9888 -0.1177 -0.3700 0.028 Uiso 1 1 calc R . .
H9B H -0.9361 -0.0150 -0.2767 0.028 Uiso 1 1 calc R . .
H9C H -0.8528 -0.1131 -0.2673 0.028 Uiso 1 1 calc R . .
C10 C -0.65462(16) 0.06681(11) -0.61535(9) 0.0169(2) Uani 1 1 d . . .
H10A H -0.5528 0.1238 -0.6277 0.025 Uiso 0.228(18) 1 calc PR A 1
H10B H -0.7518 0.0840 -0.6514 0.025 Uiso 0.228(18) 1 calc PR A 1
H10C H -0.6697 -0.0147 -0.6400 0.025 Uiso 0.228(18) 1 calc PR A 1
H10D H -0.7438 -0.0046 -0.6506 0.008(5) Uiso 0.772(18) 1 d PR A 2
H10E H -0.5389 0.0659 -0.6262 0.013(5) Uiso 0.772(18) 1 d PR A 2
H10F H -0.6782 0.1381 -0.6508 0.013(5) Uiso 0.772(18) 1 d PR A 2
N5 N -0.47740(13) 0.29733(10) 0.03474(8) 0.0174(2) Uani 1 1 d . . .
H5 H -0.570(2) 0.2441(14) -0.0061(12) 0.018(4) Uiso 1 1 d . . .
C11 C -0.47195(14) 0.32610(10) 0.13931(9) 0.0146(2) Uani 1 1 d . . .
C12 C -0.33790(15) 0.32550(11) 0.22127(9) 0.0166(2) Uani 1 1 d . . .
H12A H -0.2492 0.3073 0.2072 0.020 Uiso 1 1 calc R . .
C13 C -0.33546(16) 0.35199(11) 0.32417(9) 0.0177(2) Uani 1 1 d . . .
C14 C -0.47162(16) 0.37517(11) 0.34342(9) 0.0186(2) Uani 1 1 d . . .
H14A H -0.4717 0.3917 0.4117 0.022 Uiso 1 1 calc R . .
C15 C -0.60863(16) 0.37444(11) 0.26306(10) 0.0178(2) Uani 1 1 d . . .
C16 C -0.60674(15) 0.35090(11) 0.16089(9) 0.0168(2) Uani 1 1 d . . .
H16A H -0.6960 0.3517 0.1066 0.020 Uiso 1 1 calc R . .
C17 C -0.18749(18) 0.35361(14) 0.41102(11) 0.0262(3) Uani 1 1 d . . .
H17A H -0.2051 0.3731 0.4764 0.039 Uiso 1 1 calc R . .
H17B H -0.0832 0.4140 0.4046 0.039 Uiso 1 1 calc R . .
H17C H -0.1797 0.2747 0.4074 0.039 Uiso 1 1 calc R . .
C18 C -0.7553(2) 0.39955(14) 0.28692(12) 0.0266(3) Uani 1 1 d . . .
H18A H -0.7355 0.4135 0.3607 0.040 Uiso 0.228(18) 1 calc PR A 1
H18B H -0.8602 0.3305 0.2575 0.040 Uiso 0.228(18) 1 calc PR A 1
H18C H -0.7636 0.4705 0.2577 0.040 Uiso 0.228(18) 1 calc PR A 1
H18D H -0.8362 0.4059 0.2204 0.020(6) Uiso 0.772(18) 1 d PR A 2
H18E H -0.8137 0.3271 0.3295 0.038(7) Uiso 0.772(18) 1 d PR A 2
H18F H -0.7097 0.4638 0.3176 0.033(7) Uiso 0.772(18) 1 d PR A 2
S1 S 0.07801(4) 0.27205(3) -0.32013(2) 0.01861(7) Uani 1 1 d . . .
O1 O -0.01339(12) 0.35987(10) -0.32751(7) 0.0233(2) Uani 1 1 d . . .
C20 C 0.25190(19) 0.33039(14) -0.20485(11) 0.0265(3) Uani 1 1 d . . .
H20A H 0.2083 0.3189 -0.1453 0.040 Uiso 1 1 calc R . .
H20B H 0.3132 0.4159 -0.2043 0.040 Uiso 1 1 calc R . .
H20C H 0.3277 0.2877 -0.2030 0.040 Uiso 1 1 calc R . .
C21 C 0.19746(17) 0.30618(12) -0.41327(11) 0.0210(3) Uani 1 1 d . . .
H21A H 0.1205 0.2797 -0.4819 0.032 Uiso 1 1 calc R . .
H21B H 0.2755 0.2645 -0.4034 0.032 Uiso 1 1 calc R . .
H21C H 0.2607 0.3926 -0.4047 0.032 Uiso 1 1 calc R . .
S2 S -0.74319(4) -0.02582(3) -0.01835(3) 0.02289(8) Uani 1 1 d . . .
O2 O -0.78971(12) 0.07886(8) -0.05772(7) 0.0232(2) Uani 1 1 d . . .
C30 C -0.7079(3) -0.00412(15) 0.11917(13) 0.0426(5) Uani 1 1 d . . .
H30A H -0.6039 0.0651 0.1498 0.064 Uiso 1 1 calc R . .
H30B H -0.6988 -0.0757 0.1468 0.064 Uiso 1 1 calc R . .
H30C H -0.8022 0.0100 0.1347 0.064 Uiso 1 1 calc R . .
C31 C -0.93824(17) -0.15637(12) -0.04656(12) 0.0244(3) Uani 1 1 d . . .
H31A H -0.9791 -0.1830 -0.1200 0.037 Uiso 1 1 calc R . .
H31B H -1.0222 -0.1355 -0.0237 0.037 Uiso 1 1 calc R . .
H31C H -0.9184 -0.2209 -0.0112 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'
S S 0.1246 0.1234 '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'
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
N1 Ni1 N1 180.00(6) 2_565 .
N1 Ni1 N3 89.36(5) 2_565 2_565
N1 Ni1 N3 90.64(5) . 2_565
N1 Ni1 N3 90.64(5) 2_565 .
N1 Ni1 N3 89.36(5) . .
N3 Ni1 N3 180.00(8) 2_565 .
C1 N1 Ni1 129.00(8) . .
C1 N1 H1 112.1(11) . .
Ni1 N1 H1 118.5(11) . .
N1 C1 N2 126.60(11) . .
N1 C1 N4 116.21(10) . .
N2 C1 N4 117.17(10) . .
C1 N2 C2 119.15(10) . .
N3 C2 N2 126.76(10) . .
N3 C2 N5 121.35(11) . .
N2 C2 N5 111.88(10) . .
C2 N3 Ni1 128.88(9) . .
C2 N3 H3 111.3(12) . .
Ni1 N3 H3 119.8(12) . .
C1 N4 C3 131.77(10) . .
C1 N4 H4 112.8(11) . .
C3 N4 H4 115.2(11) . .
C4 C3 N4 125.14(11) . .
C4 C3 C8 119.30(10) . .
N4 C3 C8 115.51(10) . .
C5 C4 C3 119.61(11) . .
C5 C4 H4B 120.2 . .
C3 C4 H4B 120.2 . .
C6 C5 C4 120.10(10) . .
C6 C5 C9 120.88(10) . .
C4 C5 C9 119.01(11) . .
C7 C6 C5 120.96(10) . .
C7 C6 H6A 119.5 . .
C5 C6 H6A 119.5 . .
C8 C7 C6 118.57(11) . .
C8 C7 C10 120.53(10) . .
C6 C7 C10 120.90(10) . .
C7 C8 C3 121.45(10) . .
C7 C8 H8A 119.3 . .
C3 C8 H8A 119.3 . .
C5 C9 H9A 109.5 . .
C5 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C5 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C7 C10 H10D 111.4 . .
H10A C10 H10D 136.6 . .
H10B C10 H10D 69.4 . .
H10C C10 H10D 42.2 . .
C7 C10 H10E 108.4 . .
H10A C10 H10E 42.6 . .
H10B C10 H10E 139.4 . .
H10C C10 H10E 70.2 . .
H10D C10 H10E 109.0 . .
C7 C10 H10F 113.8 . .
H10A C10 H10F 68.8 . .
H10B C10 H10F 42.1 . .
H10C C10 H10F 134.4 . .
H10D C10 H10F 106.2 . .
H10E C10 H10F 107.8 . .
C2 N5 C11 126.34(10) . .
C2 N5 H5 114.6(10) . .
C11 N5 H5 118.9(10) . .
C16 C11 C12 119.39(11) . .
C16 C11 N5 119.23(11) . .
C12 C11 N5 121.34(11) . .
C11 C12 C13 120.81(12) . .
C11 C12 H12A 119.6 . .
C13 C12 H12A 119.6 . .
C14 C13 C12 118.60(12) . .
C14 C13 C17 121.64(12) . .
C12 C13 C17 119.76(12) . .
C13 C14 C15 121.81(12) . .
C13 C14 H14A 119.1 . .
C15 C14 H14A 119.1 . .
C16 C15 C14 118.78(12) . .
C16 C15 C18 120.84(12) . .
C14 C15 C18 120.38(12) . .
C15 C16 C11 120.59(12) . .
C15 C16 H16A 119.7 . .
C11 C16 H16A 119.7 . .
C13 C17 H17A 109.5 . .
C13 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C13 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C15 C18 H18D 110.2 . .
H18A C18 H18D 139.8 . .
H18B C18 H18D 62.1 . .
H18C C18 H18D 50.1 . .
C15 C18 H18E 106.3 . .
H18A C18 H18E 58.4 . .
H18B C18 H18E 55.4 . .
H18C C18 H18E 144.2 . .
H18D C18 H18E 114.7 . .
C15 C18 H18F 101.9 . .
H18A C18 H18F 58.3 . .
H18B C18 H18F 148.6 . .
H18C C18 H18F 57.7 . .
H18D C18 H18F 106.9 . .
H18E C18 H18F 116.0 . .
O1 S1 C21 105.41(6) . .
O1 S1 C20 105.69(7) . .
C21 S1 C20 98.65(8) . .
S1 C20 H20A 109.5 . .
S1 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
S1 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
S1 C21 H21A 109.5 . .
S1 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
S1 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O2 S2 C31 106.62(7) . .
O2 S2 C30 106.01(7) . .
C31 S2 C30 96.86(8) . .
S2 C30 H30A 109.5 . .
S2 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
S2 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
S2 C31 H31A 109.5 . .
S2 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
S2 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 1.8539(11) 2_565
Ni1 N1 1.8539(11) .
Ni1 N3 1.8596(13) 2_565
Ni1 N3 1.8596(13) .
N1 C1 1.3290(15) .
N1 H1 0.895(17) .
C1 N2 1.3389(15) .
C1 N4 1.3854(15) .
N2 C2 1.3501(15) .
C2 N3 1.3201(15) .
C2 N5 1.3774(15) .
N3 H3 0.855(17) .
N4 C3 1.4041(15) .
N4 H4 0.880(16) .
C3 C4 1.4002(16) .
C3 C8 1.4073(17) .
C4 C5 1.3994(16) .
C4 H4B 0.9300 .
C5 C6 1.3975(17) .
C5 C9 1.5082(17) .
C6 C7 1.3965(16) .
C6 H6A 0.9300 .
C7 C8 1.3899(16) .
C7 C10 1.5119(17) .
C8 H8A 0.9300 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C10 H10D 0.9280 .
C10 H10E 1.0552 .
C10 H10F 1.0444 .
N5 C11 1.4164(16) .
N5 H5 0.861(16) .
C11 C16 1.3965(18) .
C11 C12 1.3972(18) .
C12 C13 1.3974(18) .
C12 H12A 0.9300 .
C13 C14 1.386(2) .
C13 C17 1.505(2) .
C14 C15 1.3965(19) .
C14 H14A 0.9300 .
C15 C16 1.3937(18) .
C15 C18 1.511(2) .
C16 H16A 0.9300 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C18 H18D 1.0173 .
C18 H18E 1.0912 .
C18 H18F 0.7654 .
S1 O1 1.5112(12) .
S1 C21 1.7835(14) .
S1 C20 1.7854(15) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
S2 O2 1.5120(12) .
S2 C31 1.7831(15) .
S2 C30 1.7881(18) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
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
N1 H1 O1 0.895(17) 2.243(17) 3.0742(17) 154.4(15)
N4 H4 O1 0.880(16) 1.999(16) 2.8553(19) 164.0(15)
N5 H5 O2 0.861(16) 2.130(16) 2.9486(17) 158.7(14)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139159981
