#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/11/4301139.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_4301139
loop_
_publ_author_name
'Carolynne Ricardo'
'Lauren M. Matosziuk'
'Jeffrey D. Evanseck'
'Tomislav Pintauer'
_publ_section_title
;
Strong Coordination of Tetraphenylborate Anion to Copper(I) Bipyridine and
Phenanthroline-Based Complexes and Its Effect on Catalytic Activity in the
Cyclopropanation of Styrene
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              16
_journal_page_last               18
_journal_paper_doi               10.1021/ic801783r
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C36 H28 B Cu N2'
_chemical_formula_sum            'C36 H28 B Cu N2'
_chemical_formula_weight         562.95
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.0020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7342(7)
_cell_length_b                   32.7707(18)
_cell_length_c                   9.4081(5)
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      61.996
_cell_measurement_theta_min      4.704
_cell_volume                     2674.0(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Shedrick, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker Smart ApexII'
_diffrn_measurement_method       'φ and ω Scans'
_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  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            35474
_diffrn_reflns_theta_full        32.97
_diffrn_reflns_theta_max         32.97
_diffrn_reflns_theta_min         1.24
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         9501
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  0.8765
_exptl_absorpt_correction_T_min  0.7283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomboid
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         9501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0510P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                6839
_reflns_number_total             9501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801783r_si_002_2.cif
_cod_data_source_block           '[Cu(phen)][BPh4]'
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4301139
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.48828(2) 0.864454(6) 0.51513(2) 0.02317(6) Uani 1 1 d . . .
C4 C 0.60943(16) 0.86042(4) 0.78301(17) 0.0206(3) Uani 1 1 d . . .
H12 H 0.5862 0.8361 0.8289 0.025 Uiso 1 1 calc R . .
C13 C 0.24455(16) 0.92554(4) 0.74146(17) 0.0184(3) Uani 1 1 d . . .
C1 C 0.25553(15) 0.88201(4) 0.49598(16) 0.0186(3) Uani 1 1 d . . .
C3 C 0.50715(15) 0.89355(4) 0.75250(16) 0.0182(3) Uani 1 1 d . . .
C21 C 0.33509(17) 0.80120(4) 0.99515(18) 0.0233(3) Uani 1 1 d . . .
H21 H 0.4028 0.7928 1.0978 0.028 Uiso 1 1 calc R . .
C19 C 0.28017(15) 0.84712(4) 0.77042(16) 0.0177(3) Uani 1 1 d . . .
N2 N 0.59013(13) 0.89641(4) 0.40199(14) 0.0195(2) Uani 1 1 d . . .
C29 C 0.67350(15) 0.87166(4) 0.35448(16) 0.0175(3) Uani 1 1 d . . .
N1 N 0.58941(13) 0.81585(4) 0.45823(14) 0.0197(2) Uani 1 1 d . . .
C33 C 0.67472(15) 0.82862(4) 0.38583(16) 0.0174(3) Uani 1 1 d . . .
C20 C 0.37702(16) 0.83291(4) 0.92439(17) 0.0200(3) Uani 1 1 d . . .
H20 H 0.4729 0.8451 0.9814 0.024 Uiso 1 1 calc R . .
C32 C 0.76050(16) 0.80176(4) 0.34065(17) 0.0210(3) Uani 1 1 d . . .
C27 C 0.75005(18) 0.92811(5) 0.24443(19) 0.0264(3) Uani 1 1 d . . .
H27 H 0.8016 0.9389 0.1905 0.032 Uiso 1 1 calc R . .
C2 C 0.24756(16) 0.84365(5) 0.42469(17) 0.0215(3) Uani 1 1 d . . .
H2 H 0.2300 0.8199 0.4778 0.026 Uiso 1 1 calc R . .
C11 C 0.76558(18) 0.86592(5) 0.82040(19) 0.0261(3) Uani 1 1 d . . .
H11 H 0.8300 0.8434 0.8415 0.031 Uiso 1 1 calc R . .
C16 C 0.10793(18) 0.98656(5) 0.8500(2) 0.0267(3) Uani 1 1 d . . .
H16 H 0.0628 1.0064 0.8861 0.032 Uiso 1 1 calc R . .
C10 C 0.82344(17) 0.90476(5) 0.82583(18) 0.0269(3) Uani 1 1 d . . .
H10 H 0.9262 0.9085 0.8490 0.032 Uiso 1 1 calc R . .
B1 B 0.32038(18) 0.88710(5) 0.69097(18) 0.0174(3) Uani 1 1 d . . .
C12 C 0.57286(17) 0.93239(4) 0.76079(18) 0.0234(3) Uani 1 1 d . . .
H4 H 0.5106 0.9553 0.7416 0.028 Uiso 1 1 calc R . .
C30 C 0.84384(17) 0.85805(5) 0.23187(19) 0.0258(3) Uani 1 1 d . . .
H30 H 0.8992 0.8677 0.1802 0.031 Uiso 1 1 calc R . .
C36 C 0.75533(18) 0.76011(5) 0.37300(18) 0.0273(3) Uani 1 1 d . . .
H36 H 0.8122 0.7413 0.3473 0.033 Uiso 1 1 calc R . .
C35 C 0.66615(19) 0.74732(5) 0.44249(19) 0.0288(3) Uani 1 1 d . . .
H35 H 0.6601 0.7198 0.4624 0.035 Uiso 1 1 calc R . .
C8 C 0.20792(17) 0.83928(5) 0.26180(18) 0.0277(3) Uani 1 1 d . . .
H8 H 0.2042 0.8134 0.2195 0.033 Uiso 1 1 calc R . .
C22 C 0.19415(19) 0.78214(5) 0.91465(19) 0.0274(3) Uani 1 1 d . . .
H22 H 0.1668 0.7606 0.9610 0.033 Uiso 1 1 calc R . .
C18 C 0.31968(17) 0.94213(4) 0.89423(17) 0.0223(3) Uani 1 1 d . . .
H18 H 0.4180 0.9328 0.9626 0.027 Uiso 1 1 calc R . .
C25 C 0.58922(17) 0.93592(4) 0.37259(18) 0.0246(3) Uani 1 1 d . . .
H25 H 0.5335 0.9532 0.4058 0.030 Uiso 1 1 calc R . .
C7 C 0.17475(18) 0.87300(6) 0.16502(19) 0.0326(4) Uani 1 1 d . . .
H7 H 0.1496 0.8702 0.0576 0.039 Uiso 1 1 calc R . .
C6 C 0.17930(18) 0.91149(6) 0.23006(19) 0.0309(4) Uani 1 1 d . . .
H6 H 0.1548 0.9345 0.1651 0.037 Uiso 1 1 calc R . .
C31 C 0.84728(17) 0.81803(5) 0.26445(19) 0.0264(3) Uani 1 1 d . . .
H31 H 0.9069 0.8006 0.2372 0.032 Uiso 1 1 calc R . .
C17 C 0.25440(18) 0.97195(4) 0.94883(19) 0.0257(3) Uani 1 1 d . . .
H17 H 0.3088 0.9822 1.0518 0.031 Uiso 1 1 calc R . .
C26 C 0.66788(18) 0.95313(5) 0.29390(19) 0.0281(3) Uani 1 1 d . . .
H26 H 0.6642 0.9811 0.2757 0.034 Uiso 1 1 calc R . .
C28 C 0.75611(16) 0.88612(4) 0.27543(17) 0.0205(3) Uani 1 1 d . . .
C24 C 0.13666(17) 0.82779(5) 0.69392(18) 0.0245(3) Uani 1 1 d . . .
H24 H 0.0669 0.8366 0.5927 0.029 Uiso 1 1 calc R . .
C14 C 0.09732(16) 0.94113(4) 0.64435(18) 0.0236(3) Uani 1 1 d . . .
H14 H 0.0424 0.9311 0.5412 0.028 Uiso 1 1 calc R . .
C34 C 0.58462(18) 0.77610(4) 0.48297(18) 0.0250(3) Uani 1 1 d . . .
H34 H 0.5239 0.7671 0.5296 0.030 Uiso 1 1 calc R . .
C15 C 0.03055(17) 0.97122(5) 0.6976(2) 0.0270(3) Uani 1 1 d . . .
H15 H -0.0672 0.9810 0.6296 0.032 Uiso 1 1 calc R . .
C5 C 0.22013(17) 0.91576(5) 0.39116(18) 0.0244(3) Uani 1 1 d . . .
H5 H 0.2244 0.9418 0.4319 0.029 Uiso 1 1 calc R . .
C9 C 0.72646(17) 0.93780(5) 0.79639(18) 0.0259(3) Uani 1 1 d . . .
H9 H 0.7645 0.9640 0.8004 0.031 Uiso 1 1 calc R . .
C23 C 0.09417(19) 0.79584(5) 0.76314(19) 0.0300(3) Uani 1 1 d . . .
H23 H -0.0019 0.7836 0.7074 0.036 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'
B B 0.0013 0.0007 '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'
Cu Cu 0.3201 1.2651 '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
_geom_angle_publ_flag
N2 Cu1 N1 81.91(5) . . ?
N2 Cu1 C2 129.74(5) . . ?
N1 Cu1 C2 102.08(5) . . ?
N2 Cu1 C4 118.84(5) . . ?
N1 Cu1 C4 100.12(5) . . ?
C2 Cu1 C4 109.79(5) . . ?
N2 Cu1 C1 122.22(5) . . ?
N1 Cu1 C1 138.80(5) . . ?
C2 Cu1 C1 36.75(5) . . ?
C4 Cu1 C1 95.78(5) . . ?
N2 Cu1 C3 116.03(5) . . ?
N1 Cu1 C3 135.70(5) . . ?
C2 Cu1 C3 95.89(5) . . ?
C4 Cu1 C3 35.59(5) . . ?
C1 Cu1 C3 67.50(5) . . ?
C11 C4 C3 122.28(13) . . ?
C11 C4 Cu1 103.28(10) . . ?
C3 C4 Cu1 76.37(8) . . ?
C11 C4 H12 115.6 . . ?
C3 C4 H12 115.6 . . ?
Cu1 C4 H12 115.6 . . ?
C18 C13 C14 115.65(13) . . ?
C18 C13 B1 120.35(12) . . ?
C14 C13 B1 123.69(13) . . ?
C2 C1 C5 114.92(13) . . ?
C2 C1 B1 121.86(12) . . ?
C5 C1 B1 122.88(12) . . ?
C2 C1 Cu1 69.41(8) . . ?
C5 C1 Cu1 99.92(9) . . ?
B1 C1 Cu1 94.19(8) . . ?
C12 C3 C4 114.99(12) . . ?
C12 C3 B1 122.28(12) . . ?
C4 C3 B1 122.36(12) . . ?
C12 C3 Cu1 104.81(9) . . ?
C4 C3 Cu1 68.03(8) . . ?
B1 C3 Cu1 90.93(8) . . ?
C22 C21 C20 120.68(14) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C24 C19 C20 115.29(13) . . ?
C24 C19 B1 121.06(12) . . ?
C20 C19 B1 123.25(12) . . ?
C25 N2 C29 117.63(12) . . ?
C25 N2 Cu1 130.70(10) . . ?
C29 N2 Cu1 111.66(9) . . ?
N2 C29 C28 123.01(13) . . ?
N2 C29 C33 117.91(12) . . ?
C28 C29 C33 119.08(13) . . ?
C34 N1 C33 117.95(12) . . ?
C34 N1 Cu1 130.69(10) . . ?
C33 N1 Cu1 111.36(9) . . ?
N1 C33 C32 122.79(13) . . ?
N1 C33 C29 117.05(12) . . ?
C32 C33 C29 120.15(13) . . ?
C21 C20 C19 122.47(13) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C36 C32 C33 117.29(14) . . ?
C36 C32 C31 123.80(14) . . ?
C33 C32 C31 118.91(13) . . ?
C26 C27 C28 119.59(14) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C8 C2 C1 122.50(14) . . ?
C8 C2 Cu1 99.76(9) . . ?
C1 C2 Cu1 73.84(8) . . ?
C8 C2 H2 116.7 . . ?
C1 C2 H2 116.7 . . ?
Cu1 C2 H2 116.7 . . ?
C10 C11 C4 120.17(14) . . ?
C10 C11 H11 119.9 . . ?
C4 C11 H11 119.9 . . ?
C15 C16 C17 118.81(14) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C9 C10 C11 118.99(14) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C13 B1 C19 104.48(11) . . ?
C13 B1 C3 111.70(11) . . ?
C19 B1 C3 113.23(11) . . ?
C13 B1 C1 113.84(11) . . ?
C19 B1 C1 111.99(11) . . ?
C3 B1 C1 101.92(11) . . ?
C9 C12 C3 122.73(14) . . ?
C9 C12 H4 118.6 . . ?
C3 C12 H4 118.6 . . ?
C31 C30 C28 121.10(14) . . ?
C31 C30 H30 119.4 . . ?
C28 C30 H30 119.4 . . ?
C35 C36 C32 119.62(14) . . ?
C35 C36 H36 120.2 . . ?
C32 C36 H36 120.2 . . ?
C36 C35 C34 119.16(14) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C7 C8 C2 120.36(15) . . ?
C7 C8 H8 119.8 . . ?
C2 C8 H8 119.8 . . ?
C21 C22 C23 118.49(14) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
C17 C18 C13 122.92(14) . . ?
C17 C18 H18 118.5 . . ?
C13 C18 H18 118.5 . . ?
N2 C25 C26 123.40(14) . . ?
N2 C25 H25 118.3 . . ?
C26 C25 H25 118.3 . . ?
C8 C7 C6 119.07(15) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C5 C6 C7 120.43(15) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C30 C31 C32 121.13(14) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C18 C17 C16 120.01(15) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C27 C26 C25 118.87(14) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C27 C28 C29 117.49(13) . . ?
C27 C28 C30 122.93(13) . . ?
C29 C28 C30 119.58(13) . . ?
C23 C24 C19 122.65(14) . . ?
C23 C24 H24 118.7 . . ?
C19 C24 H24 118.7 . . ?
C15 C14 C13 122.00(14) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
N1 C34 C35 123.15(14) . . ?
N1 C34 H34 118.4 . . ?
C35 C34 H34 118.4 . . ?
C16 C15 C14 120.60(14) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C6 C5 C1 122.70(15) . . ?
C6 C5 H5 118.7 . . ?
C1 C5 H5 118.7 . . ?
C10 C9 C12 120.83(14) . . ?
C10 C9 H9 119.6 . . ?
C12 C9 H9 119.6 . . ?
C22 C23 C24 120.39(14) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 2.0423(12) . ?
Cu1 N1 2.0668(12) . ?
Cu1 C2 2.2065(14) . ?
Cu1 C4 2.2497(15) . ?
Cu1 C1 2.2640(13) . ?
Cu1 C3 2.3575(13) . ?
C4 C11 1.407(2) . ?
C4 C3 1.4118(18) . ?
C4 H12 0.9800 . ?
C13 C18 1.393(2) . ?
C13 C14 1.400(2) . ?
C13 B1 1.636(2) . ?
C1 C2 1.410(2) . ?
C1 C5 1.4161(19) . ?
C1 B1 1.655(2) . ?
C3 C12 1.4106(19) . ?
C3 B1 1.652(2) . ?
C21 C22 1.379(2) . ?
C21 C20 1.3916(19) . ?
C21 H21 0.9300 . ?
C19 C24 1.3993(19) . ?
C19 C20 1.4013(19) . ?
C19 B1 1.641(2) . ?
N2 C25 1.3229(18) . ?
N2 C29 1.3586(18) . ?
C29 C28 1.4026(19) . ?
C29 C33 1.4400(18) . ?
N1 C34 1.3275(18) . ?
N1 C33 1.3573(17) . ?
C33 C32 1.4054(19) . ?
C20 H20 0.9300 . ?
C32 C36 1.404(2) . ?
C32 C31 1.436(2) . ?
C27 C26 1.366(2) . ?
C27 C28 1.402(2) . ?
C27 H27 0.9300 . ?
C2 C8 1.408(2) . ?
C2 H2 0.9800 . ?
C11 C10 1.383(2) . ?
C11 H11 0.9300 . ?
C16 C15 1.377(2) . ?
C16 C17 1.387(2) . ?
C16 H16 0.9300 . ?
C10 C9 1.379(2) . ?
C10 H10 0.9300 . ?
C12 C9 1.387(2) . ?
C12 H4 0.9300 . ?
C30 C31 1.344(2) . ?
C30 C28 1.436(2) . ?
C30 H30 0.9300 . ?
C36 C35 1.368(2) . ?
C36 H36 0.9300 . ?
C35 C34 1.393(2) . ?
C35 H35 0.9300 . ?
C8 C7 1.374(2) . ?
C8 H8 0.9300 . ?
C22 C23 1.386(2) . ?
C22 H22 0.9300 . ?
C18 C17 1.385(2) . ?
C18 H18 0.9300 . ?
C25 C26 1.403(2) . ?
C25 H25 0.9300 . ?
C7 C6 1.394(2) . ?
C7 H7 0.9300 . ?
C6 C5 1.388(2) . ?
C6 H6 0.9300 . ?
C31 H31 0.9300 . ?
C17 H17 0.9300 . ?
C26 H26 0.9300 . ?
C24 C23 1.391(2) . ?
C24 H24 0.9300 . ?
C14 C15 1.393(2) . ?
C14 H14 0.9300 . ?
C34 H34 0.9300 . ?
C15 H15 0.9300 . ?
C5 H5 0.9300 . ?
C9 H9 0.9300 . ?
C23 H23 0.9300 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139126303
