#------------------------------------------------------------------------------
#$Date: 2025-08-22 18:52:37 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/21/7222126.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_7222126
loop_
_publ_author_name
'Menet, Clotilde'
'Brault, Hélène Serier'
'OMS, OLIVIER'
'DOLBECQ, Anne'
'Marrot, Jérôme'
'Saad, Ali'
'Mialane, Pierre'
'Jobic, Stéphane'
'Deniard, Philippe'
'Dessapt, Rémi'
_publ_section_title
;
 Influence of Electronic vs. Steric Factors on the Solid-State
 Photochromic Performances of New Polyoxometalate/Spirooxazine and
 Spiropyran Hybrid Materials
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA15860E
_journal_year                    2015
_chemical_formula_sum            'C44 H44 Mo6 N6 O21'
_chemical_formula_weight         1568.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-07-22 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.279(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.3898(6)
_cell_length_b                   12.7305(5)
_cell_length_c                   14.4617(7)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      2.201
_cell_volume                     2468.62(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            75596
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         2.201
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2.10)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.110
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.8467
_exptl_transmission_factor_min   0.6863
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         7214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0288P)²+2.4689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0665
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5961
_reflns_number_total             7214
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ra15860e2.cif
_cod_data_source_block           SN2Mo6
_cod_database_code               7222126
_shelx_shelxl_version_number     2014/7
_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_min   0.651
_shelx_estimated_absorpt_t_max   0.745
_exptl_absorpt_special_details   'Blessing, Acta Cryst. (1995) A51, 33-38'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Mo1 Mo 0.98977(2) 0.17836(2) 0.02792(2) 0.03573(6) Uani 1 1 d . . .
Mo2 Mo 0.97504(2) 0.03391(2) -0.16539(2) 0.03811(6) Uani 1 1 d . . .
Mo3 Mo 1.17010(2) 0.01630(2) 0.04028(2) 0.04013(6) Uani 1 1 d . . .
O1 O 1.0000 0.0000 0.0000 0.0303(4) Uani 1 2 d S . P
O2 O 0.97684(12) 0.17598(12) -0.10475(12) 0.0388(4) Uani 1 1 d . . .
O3 O 1.13154(12) 0.15450(12) 0.06668(12) 0.0393(4) Uani 1 1 d . . .
O4 O 0.84392(12) 0.02337(13) -0.16745(12) 0.0433(4) Uani 1 1 d . . .
O5 O 1.12052(13) 0.04671(13) -0.09543(13) 0.0423(4) Uani 1 1 d . . .
O6 O 0.98329(14) 0.30632(13) 0.05400(14) 0.0469(4) Uani 1 1 d . . .
O7 O 0.85423(12) 0.13133(13) -0.00865(13) 0.0420(4) Uani 1 1 d . . .
O8 O 0.99118(13) -0.11092(13) -0.15842(12) 0.0418(4) Uani 1 1 d . . .
O9 O 1.29476(13) 0.02558(16) 0.07576(17) 0.0596(5) Uani 1 1 d . . .
O10 O 0.96033(17) 0.06640(16) -0.28246(14) 0.0588(5) Uani 1 1 d . . .
O11 O 0.32212(15) 0.43257(15) -0.09304(15) 0.0535(5) Uani 1 1 d . . .
N1 N 0.32941(18) 0.24886(18) -0.06058(16) 0.0495(5) Uani 1 1 d . . .
N2 N 0.15587(17) 0.40332(18) -0.03473(18) 0.0502(5) Uani 1 1 d . . .
N3 N 0.26756(17) 0.70154(16) 0.18325(16) 0.0471(5) Uani 1 1 d . . .
C1 C 0.2522(2) 0.3054(2) -0.22865(19) 0.0475(6) Uani 1 1 d . . .
C2 C 0.33236(19) 0.2249(2) -0.2161(2) 0.0444(6) Uani 1 1 d . . .
C3 C 0.3620(2) 0.1782(2) -0.2870(2) 0.0550(7) Uani 1 1 d . . .
H3 H 0.3338 0.1984 -0.3532 0.066 Uiso 1 1 calc R U .
C4 C 0.4349(2) 0.1005(3) -0.2575(3) 0.0678(9) Uani 1 1 d . . .
H4 H 0.4549 0.0672 -0.3043 0.081 Uiso 1 1 calc R U .
C5 C 0.4772(2) 0.0729(3) -0.1593(3) 0.0706(10) Uani 1 1 d . . .
H5 H 0.5262 0.0213 -0.1406 0.085 Uiso 1 1 calc R U .
C6 C 0.4490(2) 0.1198(2) -0.0872(3) 0.0593(8) Uani 1 1 d . . .
H6 H 0.4787 0.1012 -0.0207 0.071 Uiso 1 1 calc R U .
C7 C 0.37495(19) 0.1954(2) -0.1174(2) 0.0457(6) Uani 1 1 d . . .
C8 C 0.2678(2) 0.3326(2) -0.1174(2) 0.0455(6) Uani 1 1 d . . .
C9 C 0.1749(2) 0.3381(2) -0.0923(2) 0.0525(7) Uani 1 1 d . . .
H9 H 0.1260 0.2882 -0.1222 0.063 Uiso 1 1 calc R U .
C10 C 0.22702(19) 0.48291(19) 0.00461(19) 0.0420(5) Uani 1 1 d . . .
C11 C 0.3062(2) 0.49650(19) -0.02500(19) 0.0439(5) Uani 1 1 d . . .
C12 C 0.3740(2) 0.5795(2) 0.0130(2) 0.0526(7) Uani 1 1 d . . .
H12 H 0.4277 0.5874 -0.0077 0.063 Uiso 1 1 calc R U .
C13 C 0.3618(2) 0.6488(2) 0.0803(2) 0.0500(6) Uani 1 1 d . . .
H13 H 0.4059 0.7045 0.1039 0.060 Uiso 1 1 calc R U .
C14 C 0.28210(19) 0.63491(19) 0.11313(19) 0.0434(6) Uani 1 1 d . . .
C15 C 0.21398(18) 0.55176(18) 0.07675(17) 0.0387(5) Uani 1 1 d . . .
C16 C 0.13542(19) 0.5380(2) 0.11137(19) 0.0435(6) Uani 1 1 d . . .
H16 H 0.0898 0.4837 0.0868 0.052 Uiso 1 1 calc R U .
C17 C 0.1267(2) 0.6056(2) 0.1820(2) 0.0508(6) Uani 1 1 d . . .
H17 H 0.0760 0.5966 0.2068 0.061 Uiso 1 1 calc R U .
C18 C 0.1938(2) 0.6864(2) 0.2153(2) 0.0534(7) Uani 1 1 d . . .
H18 H 0.1869 0.7324 0.2624 0.064 Uiso 1 1 calc R U .
C19 C 0.3355(2) 0.7919(2) 0.2194(2) 0.0650(9) Uani 1 1 d . . .
H19A H 0.4023 0.7669 0.2525 0.098 Uiso 1 1 calc R U .
H19B H 0.3153 0.8322 0.2651 0.098 Uiso 1 1 calc R U .
H19C H 0.3329 0.8353 0.1643 0.098 Uiso 1 1 calc R U .
C20 C 0.3737(3) 0.2556(3) 0.0461(2) 0.0652(9) Uani 1 1 d . . .
H20A H 0.4286 0.3040 0.0644 0.098 Uiso 1 1 calc R U .
H20B H 0.3973 0.1876 0.0730 0.098 Uiso 1 1 calc R U .
H20C H 0.3248 0.2798 0.0720 0.098 Uiso 1 1 calc R U .
C21 C 0.2614(3) 0.4008(3) -0.2881(3) 0.0790(11) Uani 1 1 d . . .
H21A H 0.3270 0.4302 -0.2586 0.118 Uiso 1 1 calc R U .
H21B H 0.2127 0.4524 -0.2881 0.118 Uiso 1 1 calc R U .
H21C H 0.2502 0.3801 -0.3551 0.118 Uiso 1 1 calc R U .
C22 C 0.1501(2) 0.2520(4) -0.2800(2) 0.0803(12) Uani 1 1 d . . .
H22A H 0.1431 0.2320 -0.3462 0.120 Uiso 1 1 calc R U .
H22B H 0.0978 0.3002 -0.2826 0.120 Uiso 1 1 calc R U .
H22C H 0.1457 0.1907 -0.2432 0.120 Uiso 1 1 calc R U .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
H H 0.0000 0.0000 '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
O6 Mo1 O2 104.73(8) . .
O6 Mo1 O7 103.30(8) . .
O2 Mo1 O7 89.97(7) . .
O6 Mo1 O3 103.04(8) . .
O2 Mo1 O3 89.80(7) . .
O7 Mo1 O3 152.81(7) . .
O6 Mo1 O8 101.76(8) . 3_755
O2 Mo1 O8 153.50(7) . 3_755
O7 Mo1 O8 84.48(7) . 3_755
O3 Mo1 O8 83.69(7) . 3_755
O6 Mo1 O1 177.19(6) . .
O2 Mo1 O1 78.08(5) . .
O7 Mo1 O1 76.67(5) . .
O3 Mo1 O1 76.69(5) . .
O8 Mo1 O1 75.43(5) 3_755 .
O10 Mo2 O8 105.47(9) . .
O10 Mo2 O4 104.05(9) . .
O8 Mo2 O4 92.00(8) . .
O10 Mo2 O5 102.63(9) . .
O8 Mo2 O5 88.04(7) . .
O4 Mo2 O5 152.29(7) . .
O10 Mo2 O2 101.27(8) . .
O8 Mo2 O2 152.90(7) . .
O4 Mo2 O2 85.70(7) . .
O5 Mo2 O2 81.86(7) . .
O10 Mo2 O1 176.17(7) . .
O8 Mo2 O1 77.90(5) . .
O4 Mo2 O1 77.45(5) . .
O5 Mo2 O1 75.47(5) . .
O2 Mo2 O1 75.24(5) . .
O9 Mo3 O5 105.33(10) . .
O9 Mo3 O3 103.17(9) . .
O5 Mo3 O3 89.50(7) . .
O9 Mo3 O7 102.81(9) . 3_755
O5 Mo3 O7 89.18(7) . 3_755
O3 Mo3 O7 153.38(7) . 3_755
O9 Mo3 O4 101.00(9) . 3_755
O5 Mo3 O4 153.66(7) . 3_755
O3 Mo3 O4 85.14(7) . 3_755
O7 Mo3 O4 84.35(7) 3_755 3_755
O9 Mo3 O1 176.87(8) . .
O5 Mo3 O1 77.77(5) . .
O3 Mo3 O1 77.10(5) . .
O7 Mo3 O1 76.65(5) 3_755 .
O4 Mo3 O1 75.90(5) 3_755 .
Mo3 O1 Mo3 180.0 . 3_755
Mo3 O1 Mo1 90.198(7) . 3_755
Mo3 O1 Mo1 89.802(7) 3_755 3_755
Mo3 O1 Mo1 89.802(7) . .
Mo3 O1 Mo1 90.198(7) 3_755 .
Mo1 O1 Mo1 180.0 3_755 .
Mo3 O1 Mo2 90.191(8) . 3_755
Mo3 O1 Mo2 89.808(8) 3_755 3_755
Mo1 O1 Mo2 90.080(7) 3_755 3_755
Mo1 O1 Mo2 89.919(7) . 3_755
Mo3 O1 Mo2 89.809(8) . .
Mo3 O1 Mo2 90.192(8) 3_755 .
Mo1 O1 Mo2 89.919(7) 3_755 .
Mo1 O1 Mo2 90.082(7) . .
Mo2 O1 Mo2 180.0 3_755 .
Mo1 O2 Mo2 116.50(8) . .
Mo3 O3 Mo1 115.85(8) . .
Mo2 O4 Mo3 116.21(8) . 3_755
Mo3 O5 Mo2 116.79(9) . .
Mo1 O7 Mo3 116.48(8) . 3_755
Mo2 O8 Mo1 116.69(8) . 3_755
C11 O11 C8 118.6(2) . .
C7 N1 C8 110.3(2) . .
C7 N1 C20 122.5(3) . .
C8 N1 C20 120.6(2) . .
C9 N2 C10 115.9(2) . .
C18 N3 C14 121.3(2) . .
C18 N3 C19 120.2(3) . .
C14 N3 C19 118.5(3) . .
C2 C1 C21 113.1(2) . .
C2 C1 C22 108.2(3) . .
C21 C1 C22 110.0(3) . .
C2 C1 C8 101.9(2) . .
C21 C1 C8 113.0(3) . .
C22 C1 C8 110.2(2) . .
C3 C2 C7 120.6(3) . .
C3 C2 C1 129.3(3) . .
C7 C2 C1 110.1(2) . .
C2 C3 C4 118.6(3) . .
C2 C3 H3 120.7 . .
C4 C3 H3 120.7 . .
C5 C4 C3 120.1(3) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C4 C5 C6 121.9(3) . .
C4 C5 H5 119.1 . .
C6 C5 H5 119.1 . .
C7 C6 C5 117.7(3) . .
C7 C6 H6 121.2 . .
C5 C6 H6 121.2 . .
C6 C7 C2 121.1(3) . .
C6 C7 N1 128.6(3) . .
C2 C7 N1 110.3(2) . .
N1 C8 O11 110.0(2) . .
N1 C8 C9 108.2(2) . .
O11 C8 C9 110.0(2) . .
N1 C8 C1 104.5(2) . .
O11 C8 C1 107.5(2) . .
C9 C8 C1 116.4(2) . .
N2 C9 C8 127.4(2) . .
N2 C9 H9 116.3 . .
C8 C9 H9 116.3 . .
C11 C10 N2 122.2(2) . .
C11 C10 C15 119.8(2) . .
N2 C10 C15 118.0(2) . .
O11 C11 C10 122.0(2) . .
O11 C11 C12 117.2(2) . .
C10 C11 C12 120.8(3) . .
C13 C12 C11 120.7(3) . .
C13 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C12 C13 C14 119.4(2) . .
C12 C13 H13 120.3 . .
C14 C13 H13 120.3 . .
N3 C14 C13 121.7(2) . .
N3 C14 C15 117.4(2) . .
C13 C14 C15 120.8(2) . .
C16 C15 C14 120.1(2) . .
C16 C15 C10 121.4(2) . .
C14 C15 C10 118.5(2) . .
C17 C16 C15 119.3(3) . .
C17 C16 H16 120.4 . .
C15 C16 H16 120.4 . .
C18 C17 C16 119.2(3) . .
C18 C17 H17 120.4 . .
C16 C17 H17 120.4 . .
N3 C18 C17 122.6(3) . .
N3 C18 H18 118.7 . .
C17 C18 H18 118.7 . .
N3 C19 H19A 109.5 . .
N3 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N3 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N1 C20 H20A 109.5 . .
N1 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N1 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C1 C21 H21A 109.5 . .
C1 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C1 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C1 C22 H22A 109.5 . .
C1 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C1 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O6 1.6823(16) .
Mo1 O2 1.8595(17) .
Mo1 O7 1.9219(17) .
Mo1 O3 1.9334(16) .
Mo1 O8 1.9997(16) 3_755
Mo1 O1 2.3202(2) .
Mo2 O10 1.6800(18) .
Mo2 O8 1.8565(17) .
Mo2 O4 1.8811(18) .
Mo2 O5 1.9736(17) .
Mo2 O2 2.0061(16) .
Mo2 O1 2.3265(2) .
Mo3 O9 1.6813(18) .
Mo3 O5 1.8693(18) .
Mo3 O3 1.9242(17) .
Mo3 O7 1.9360(17) 3_755
Mo3 O4 1.9867(18) 3_755
Mo3 O1 2.3106(2) .
O1 Mo3 2.3106(2) 3_755
O1 Mo1 2.3202(2) 3_755
O1 Mo2 2.3264(2) 3_755
O4 Mo3 1.9868(18) 3_755
O7 Mo3 1.9359(17) 3_755
O8 Mo1 1.9997(16) 3_755
O11 C11 1.359(3) .
O11 C8 1.468(3) .
N1 C7 1.400(4) .
N1 C8 1.438(3) .
N1 C20 1.443(3) .
N2 C9 1.274(3) .
N2 C10 1.406(3) .
N3 C18 1.318(4) .
N3 C14 1.395(3) .
N3 C19 1.477(4) .
C1 C2 1.504(4) .
C1 C21 1.522(4) .
C1 C22 1.543(4) .
C1 C8 1.579(4) .
C2 C3 1.380(4) .
C2 C7 1.385(4) .
C3 C4 1.392(4) .
C3 H3 0.9300 .
C4 C5 1.372(5) .
C4 H4 0.9300 .
C5 C6 1.384(5) .
C5 H5 0.9300 .
C6 C7 1.383(4) .
C6 H6 0.9300 .
C8 C9 1.510(4) .
C9 H9 0.9300 .
C10 C11 1.367(4) .
C10 C15 1.426(4) .
C11 C12 1.407(4) .
C12 C13 1.372(4) .
C12 H12 0.9300 .
C13 C14 1.402(4) .
C13 H13 0.9300 .
C14 C15 1.408(3) .
C15 C16 1.404(4) .
C16 C17 1.376(4) .
C16 H16 0.9300 .
C17 C18 1.373(4) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139200846
