#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/38/7003854.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_7003854
loop_
_publ_author_name
'Findlater, Michael'
'Hill, Nicholas J.'
'Cowley, Alan H.'
_publ_section_title
;
 Synthesis and structure of two new (guanidinate)boron dichlorides and
 their attempted conversion to boron(i) derivatives
;
_journal_issue                   33
_journal_name_full               'Dalton Transactions'
_journal_page_first              4419
_journal_page_last               4423
_journal_paper_doi               10.1039/b800625c
_journal_year                    2008
_chemical_formula_moiety         'C25 H34 N2 S1'
_chemical_formula_sum            'C25 H34 N2 S'
_chemical_formula_weight         394.6
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 122.823(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.444(5)
_cell_length_b                   14.858(5)
_cell_length_c                   18.332(5)
_cell_measurement_reflns_used    11537
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.39
_cell_volume                     5824(3)
_computing_cell_refinement       Denzo
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        Scalepack
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ω-scan
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11539
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         6671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0735
_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)+(0.1522P)²+0.9429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2171
_refine_ls_wR_factor_ref         0.2374
_reflns_number_gt                4104
_reflns_number_total             6671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b800625c.txt
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C25 H34 N2 S1'
_cod_database_code               7003854
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.89130(11) 0.07246(14) 0.65988(14) 0.0282(5) Uani 1 1 d . . .
C2 C 0.90934(11) 0.10819(16) 0.54315(14) 0.0326(5) Uani 1 1 d . . .
C3 C 0.89048(12) 0.04429(18) 0.47770(17) 0.0413(6) Uani 1 1 d . . .
C4 C 0.87636(14) 0.0750(2) 0.39696(17) 0.0522(8) Uani 1 1 d . . .
H4 H 0.8628 0.0331 0.3510 0.063 Uiso 1 1 calc R . .
C5 C 0.88152(15) 0.1642(2) 0.38231(18) 0.0573(8) Uani 1 1 d . . .
H5 H 0.8724 0.1827 0.3270 0.069 Uiso 1 1 calc R . .
C6 C 0.90010(14) 0.2284(2) 0.44829(17) 0.0499(7) Uani 1 1 d . . .
H6 H 0.9032 0.2901 0.4375 0.060 Uiso 1 1 calc R . .
C7 C 0.91400(12) 0.20086(17) 0.53011(15) 0.0365(6) Uani 1 1 d . . .
C8 C 0.88877(14) -0.0553(2) 0.49468(19) 0.0501(7) Uani 1 1 d . . .
H8 H 0.8900 -0.0613 0.5499 0.060 Uiso 1 1 calc R . .
C9 C 0.8280(2) -0.1008(3) 0.4215(3) 0.0841(12) Uani 1 1 d . . .
H9A H 0.7917 -0.0687 0.4138 0.126 Uiso 1 1 calc R . .
H9B H 0.8270 -0.1635 0.4373 0.126 Uiso 1 1 calc R . .
H9C H 0.8269 -0.0991 0.3673 0.126 Uiso 1 1 calc R . .
C10 C 0.94731(19) -0.1005(2) 0.5081(3) 0.0746(10) Uani 1 1 d . . .
H10A H 0.9473 -0.0956 0.4547 0.112 Uiso 1 1 calc R . .
H10B H 0.9477 -0.1641 0.5224 0.112 Uiso 1 1 calc R . .
H10C H 0.9846 -0.0707 0.5557 0.112 Uiso 1 1 calc R . .
C11 C 0.93577(13) 0.26813(17) 0.60226(17) 0.0423(6) Uani 1 1 d . . .
H11 H 0.9273 0.2424 0.6453 0.051 Uiso 1 1 calc R . .
C12 C 1.00577(15) 0.2827(2) 0.6483(2) 0.0548(8) Uani 1 1 d . . .
H12A H 1.0278 0.2282 0.6805 0.082 Uiso 1 1 calc R . .
H12B H 1.0183 0.3333 0.6887 0.082 Uiso 1 1 calc R . .
H12C H 1.0164 0.2960 0.6054 0.082 Uiso 1 1 calc R . .
C13 C 0.90050(16) 0.3580(2) 0.5700(2) 0.0596(8) Uani 1 1 d . . .
H13A H 0.9136 0.3897 0.5356 0.089 Uiso 1 1 calc R . .
H13B H 0.9100 0.3951 0.6199 0.089 Uiso 1 1 calc R . .
H13C H 0.8554 0.3464 0.5340 0.089 Uiso 1 1 calc R . .
C14 C 0.78464(11) 0.09000(15) 0.62761(15) 0.0324(5) Uani 1 1 d . . .
C15 C 0.74954(13) 0.01202(17) 0.60719(18) 0.0417(6) Uani 1 1 d . . .
C16 C 0.70614(13) 0.0055(2) 0.6310(2) 0.0496(7) Uani 1 1 d . . .
H16 H 0.6816 -0.0474 0.6175 0.060 Uiso 1 1 calc R . .
C17 C 0.69864(13) 0.07646(19) 0.67443(19) 0.0468(7) Uani 1 1 d . . .
H17 H 0.6694 0.0715 0.6912 0.056 Uiso 1 1 calc R . .
C18 C 0.73375(12) 0.15400(19) 0.69314(16) 0.0429(6) Uani 1 1 d . . .
H18 H 0.7280 0.2021 0.7223 0.051 Uiso 1 1 calc R . .
C19 C 0.77734(11) 0.16282(16) 0.66996(15) 0.0342(5) Uani 1 1 d . . .
C20 C 0.75585(14) -0.06647(18) 0.5599(2) 0.0495(7) Uani 1 1 d . . .
H20 H 0.7908 -0.0517 0.5520 0.059 Uiso 1 1 calc R . .
C21 C 0.7733(2) -0.1527(2) 0.6112(3) 0.0825(12) Uani 1 1 d . . .
H21A H 0.8080 -0.1413 0.6710 0.124 Uiso 1 1 calc R . .
H21B H 0.7861 -0.1976 0.5846 0.124 Uiso 1 1 calc R . .
H21C H 0.7372 -0.1753 0.6114 0.124 Uiso 1 1 calc R . .
C22 C 0.6974(2) -0.0795(3) 0.4696(2) 0.0775(11) Uani 1 1 d . . .
H22A H 0.7054 -0.1255 0.4385 0.116 Uiso 1 1 calc R . .
H22B H 0.6866 -0.0226 0.4376 0.116 Uiso 1 1 calc R . .
H22C H 0.6627 -0.0988 0.4747 0.116 Uiso 1 1 calc R . .
C23 C 0.81252(13) 0.25137(16) 0.68739(16) 0.0388(6) Uani 1 1 d . . .
H23 H 0.8515 0.2380 0.6886 0.047 Uiso 1 1 calc R . .
C24 C 0.77507(17) 0.3170(2) 0.6150(2) 0.0598(8) Uani 1 1 d . . .
H24A H 0.7664 0.2912 0.5603 0.090 Uiso 1 1 calc R . .
H24B H 0.7988 0.3730 0.6271 0.090 Uiso 1 1 calc R . .
H24C H 0.7356 0.3298 0.6103 0.090 Uiso 1 1 calc R . .
C25 C 0.83248(18) 0.2945(2) 0.7742(2) 0.0641(9) Uani 1 1 d . . .
H25A H 0.7953 0.3126 0.7738 0.096 Uiso 1 1 calc R . .
H25B H 0.8583 0.3476 0.7836 0.096 Uiso 1 1 calc R . .
H25C H 0.8567 0.2511 0.8211 0.096 Uiso 1 1 calc R . .
N1 N 0.92892(9) 0.07888(13) 0.62936(12) 0.0317(5) Uani 1 1 d . . .
N2 N 0.83081(9) 0.09690(12) 0.60499(12) 0.0301(4) Uani 1 1 d . . .
S1 S 0.91888(3) 0.03596(4) 0.76134(4) 0.0368(2) 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'
S S 0.1246 0.1234 '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
N1 C1 N2 116.68(19) . . ?
N1 C1 S1 121.13(17) . . ?
N2 C1 S1 122.19(17) . . ?
C3 C2 C7 122.6(2) . . ?
C3 C2 N1 119.3(2) . . ?
C7 C2 N1 117.9(2) . . ?
C2 C3 C4 117.4(3) . . ?
C2 C3 C8 121.5(2) . . ?
C4 C3 C8 121.1(2) . . ?
C5 C4 C3 121.7(3) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 120.7(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 119.6(3) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C2 118.0(2) . . ?
C6 C7 C11 120.4(2) . . ?
C2 C7 C11 121.6(2) . . ?
C3 C8 C10 109.1(3) . . ?
C3 C8 C9 112.0(3) . . ?
C10 C8 C9 112.1(3) . . ?
C3 C8 H8 107.8 . . ?
C10 C8 H8 107.8 . . ?
C9 C8 H8 107.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 C12 110.2(2) . . ?
C7 C11 C13 112.3(2) . . ?
C12 C11 C13 110.8(2) . . ?
C7 C11 H11 107.8 . . ?
C12 C11 H11 107.8 . . ?
C13 C11 H11 107.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 122.4(2) . . ?
C15 C14 N2 119.1(2) . . ?
C19 C14 N2 118.4(2) . . ?
C14 C15 C16 118.6(3) . . ?
C14 C15 C20 123.1(2) . . ?
C16 C15 C20 118.3(3) . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 121.2(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C14 117.6(2) . . ?
C18 C19 C23 119.4(2) . . ?
C14 C19 C23 122.9(2) . . ?
C21 C20 C15 112.6(3) . . ?
C21 C20 C22 110.8(3) . . ?
C15 C20 C22 112.1(3) . . ?
C21 C20 H20 107.0 . . ?
C15 C20 H20 107.0 . . ?
C22 C20 H20 107.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C25 110.0(2) . . ?
C24 C23 C19 110.9(2) . . ?
C25 C23 C19 114.0(2) . . ?
C24 C23 H23 107.2 . . ?
C25 C23 H23 107.2 . . ?
C19 C23 H23 107.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C1 N1 C2 125.05(19) . . ?
C1 N2 C14 122.72(18) . . ?
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
C1 N1 1.349(3) . ?
C1 N2 1.355(3) . ?
C1 S1 1.683(2) . ?
C2 C3 1.395(3) . ?
C2 C7 1.413(4) . ?
C2 N1 1.443(3) . ?
C3 C4 1.397(4) . ?
C3 C8 1.518(4) . ?
C4 C5 1.372(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.407(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.403(3) . ?
C6 H6 0.9500 . ?
C7 C11 1.504(4) . ?
C8 C10 1.527(5) . ?
C8 C9 1.548(4) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.517(4) . ?
C11 C13 1.537(4) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.385(4) . ?
C14 C19 1.402(3) . ?
C14 N2 1.446(3) . ?
C15 C16 1.393(4) . ?
C15 C20 1.513(4) . ?
C16 C17 1.396(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(4) . ?
C18 H18 0.9500 . ?
C19 C23 1.525(4) . ?
C20 C21 1.508(4) . ?
C20 C22 1.523(5) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.500(4) . ?
C23 C25 1.526(4) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
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
_geom_torsion_publ_flag
C7 C2 C3 C4 0.4(4) . . . . ?
N1 C2 C3 C4 -175.4(2) . . . . ?
C7 C2 C3 C8 177.1(2) . . . . ?
N1 C2 C3 C8 1.3(4) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C8 C3 C4 C5 -175.8(3) . . . . ?
C3 C4 C5 C6 -1.4(5) . . . . ?
C4 C5 C6 C7 0.5(4) . . . . ?
C5 C6 C7 C2 0.7(4) . . . . ?
C5 C6 C7 C11 178.2(3) . . . . ?
C3 C2 C7 C6 -1.2(4) . . . . ?
N1 C2 C7 C6 174.6(2) . . . . ?
C3 C2 C7 C11 -178.7(2) . . . . ?
N1 C2 C7 C11 -2.8(3) . . . . ?
C2 C3 C8 C10 -99.9(3) . . . . ?
C4 C3 C8 C10 76.7(4) . . . . ?
C2 C3 C8 C9 135.4(3) . . . . ?
C4 C3 C8 C9 -48.1(4) . . . . ?
C6 C7 C11 C12 -84.2(3) . . . . ?
C2 C7 C11 C12 93.2(3) . . . . ?
C6 C7 C11 C13 39.9(3) . . . . ?
C2 C7 C11 C13 -142.8(3) . . . . ?
C19 C14 C15 C16 -1.0(4) . . . . ?
N2 C14 C15 C16 178.7(2) . . . . ?
C19 C14 C15 C20 178.7(2) . . . . ?
N2 C14 C15 C20 -1.6(4) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C20 C15 C16 C17 -179.8(3) . . . . ?
C15 C16 C17 C18 0.8(4) . . . . ?
C16 C17 C18 C19 -0.5(4) . . . . ?
C17 C18 C19 C14 -0.5(4) . . . . ?
C17 C18 C19 C23 176.7(2) . . . . ?
C15 C14 C19 C18 1.3(3) . . . . ?
N2 C14 C19 C18 -178.4(2) . . . . ?
C15 C14 C19 C23 -175.8(2) . . . . ?
N2 C14 C19 C23 4.5(3) . . . . ?
C14 C15 C20 C21 121.5(3) . . . . ?
C16 C15 C20 C21 -58.8(4) . . . . ?
C14 C15 C20 C22 -112.8(3) . . . . ?
C16 C15 C20 C22 66.9(4) . . . . ?
C18 C19 C23 C24 -84.9(3) . . . . ?
C14 C19 C23 C24 92.2(3) . . . . ?
C18 C19 C23 C25 40.0(3) . . . . ?
C14 C19 C23 C25 -143.0(3) . . . . ?
N2 C1 N1 C2 -1.0(3) . . . . ?
S1 C1 N1 C2 179.11(17) . . . . ?
C3 C2 N1 C1 -92.9(3) . . . . ?
C7 C2 N1 C1 91.1(3) . . . . ?
N1 C1 N2 C14 177.4(2) . . . . ?
S1 C1 N2 C14 -2.7(3) . . . . ?
C15 C14 N2 C1 -91.6(3) . . . . ?
C19 C14 N2 C1 88.2(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652658
