LMucko/crystallography-open-database huggingface dataset:
The one-pot, multi-component construction of highly substituted tetrahydropyran-4-ones using the Maitland–Japp reaction
Clarke, Paul A.; Martin, William H. C.; Hargreaves, Jason M.; Wilson, Claire; Blake, Alexander J.; Organic & Biomolecular Chemistry 3 (2005) 3551–; doi:10.1039/b508252h

data_7101001
_publ_section_title
;
 The one-pot, multi-component construction of highly substituted
 tetrahydropyran-4-ones using the Maitland--Japp reaction
;
_journal_issue                   19
_journal_name_full               'Organic &amp; Biomolecular Chemistry'
_journal_page_first              3551
_journal_paper_doi               10.1039/b508252h
_journal_volume                  3
_journal_year                    2005
_chemical_formula_moiety         'C19 H18 O4'
_chemical_formula_sum            'C19 H18 O4'
_chemical_formula_weight         310.33
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                82.937(2)
_cell_angle_beta                 85.273(2)
_cell_angle_gamma                77.190(2)
_cell_formula_units_Z            2
_cell_length_a                   5.5429(5)
_cell_length_b                   9.5351(8)
_cell_length_c                   15.1955(13)
_cell_measurement_temperature    150(2)
_cell_volume                     775.9(2)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.328
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7101001
Formation of Novel Anionic Gold-Tin Cluster Compounds
S. Hagen; L. Wesemann; I. Pantenburg; Chemical Communications  (2005) –; doi:10.1039/b416472e

data_7101002
_publ_section_title
;
Formation of Novel Anionic Gold-Tin Cluster Compounds
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b416472e
_journal_year                    2005
_chemical_formula_sum            'C55 H164 Au3 B33 Cl2 N3 P3 Sn3'
_chemical_formula_weight         2335.40
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.469(7)
_cell_angle_beta                 97.728(7)
_cell_angle_gamma                116.274(6)
_cell_formula_units_Z            2
_cell_length_a                   15.6847(14)
_cell_length_b                   16.7136(14)
_cell_length_c                   21.813(2)
_cell_measurement_temperature    120(2)
_cell_volume                     4890.1(7)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.586
_refine_ls_R_factor_obs          0.0412
_refine_ls_wR_factor_obs         0.0801
_cod_database_code               7101002
Formation of Novel Anionic Gold-Tin Cluster Compounds
S. Hagen; L. Wesemann; I. Pantenburg; Chemical Communications  (2005) –; doi:10.1039/b416472e

data_7101003
_publ_section_title
;
Formation of Novel Anionic Gold-Tin Cluster Compounds
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b416472e
_journal_year                    2005
_chemical_formula_sum            'C102 H208 Au4 B44 N4 P4 Sn4'
_chemical_formula_weight         3352.87
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                68.083(7)
_cell_angle_beta                 64.030(6)
_cell_angle_gamma                74.245(7)
_cell_formula_units_Z            1
_cell_length_a                   15.5926(13)
_cell_length_b                   15.5891(13)
_cell_length_c                   17.4837(16)
_cell_measurement_temperature    160(2)
_cell_volume                     3514.7(5)
_diffrn_ambient_temperature      160(2)
_exptl_crystal_density_diffrn    1.584
_cod_database_code               7101003
Regioselective insertion of 2-vinylpyridine in niobium and tantalum aryloxide complexes: an alternate route to pyridylalkyl metallacycles
Rex Corbin; Brandon E. Dusick; Phillip E. Fanwick; Khamphee Phomphrai; Ian Rothwell; Chemical Communications  (2005) –; doi:10.1039/b416536e

data_7101004
_publ_section_title
;
Regioselective insertion of 2-vinylpyridine in niobium
and tantalum aryloxide complexes: an alternate route to pyridylalkyl
metallacycles
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b416536e
_journal_year                    2005
_chemical_formula_sum            'C38 H48 Br2 Cl N2 O2 Ta'
_chemical_formula_weight         941.04
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                111.989(3)
_cell_angle_beta                 101.730(4)
_cell_angle_gamma                102.100(3)
_cell_formula_units_Z            2
_cell_length_a                   12.2625(7)
_cell_length_b                   12.7572(8)
_cell_length_c                   14.0939(11)
_cell_measurement_temperature    150
_cell_volume                     1900.0(2)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.64
_cod_original_formula_sum        'C38 H48 Br2 Cl1 N2 O2 Ta1'
_cod_database_code               7101004
; Chemical Communications  (2005) –; doi:10.1039/b416536e

data_7101005
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b416536e
_journal_year                    2005
_chemical_formula_moiety         'C38 H50 Cl1 N2 O2 Ta1'
_chemical_formula_sum            'C38 H50 Cl N2 O2 Ta'
_chemical_formula_weight         783.24
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.8630(10)
_cell_angle_beta                 115.4240(10)
_cell_angle_gamma                101.1690(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1330(3)
_cell_length_b                   12.3876(3)
_cell_length_c                   13.9642(4)
_cell_measurement_temperature    150
_cell_volume                     1791.75(18)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.45
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (55 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C38 H50 Cl1 N2 O2 Ta1'
_cod_database_code               7101005
; Chemical Communications  (2005) –; doi:10.1039/b416536e

data_7101006
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b416536e
_journal_year                    2005
_chemical_formula_moiety         'C43 H34 Cl2 N1 O2 Ta1,2(C6 H6)'
_chemical_formula_sum            'C55 H46 Cl2 N O2 Ta'
_chemical_formula_weight         1004.84
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                82.0975(19)
_cell_angle_beta                 84.3171(18)
_cell_angle_gamma                75.1193(17)
_cell_formula_units_Z            2
_cell_length_a                   11.4442(4)
_cell_length_b                   11.7997(4)
_cell_length_c                   17.5214(5)
_cell_measurement_temperature    150
_cell_volume                     2259.97(13)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.48
_cod_original_formula_sum        'C55 H46 Cl2 N1 O2 Ta1'
_cod_database_code               7101006
; Chemical Communications  (2005) –; doi:10.1039/b416536e

data_7101007
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b416536e
_journal_year                    2005
_chemical_formula_moiety         'C43 H59 Cl1 N1 Nb1 O3'
_chemical_formula_sum            'C43 H59 Cl N Nb O3'
_chemical_formula_weight         766.31
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.699(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4650(10)
_cell_length_b                   13.6886(7)
_cell_length_c                   18.7548(9)
_cell_measurement_temperature    150
_cell_volume                     4026.9(4)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.26
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C43 H59 Cl1 N1 Nb1 O3'
_cod_database_code               7101007
New reactions of beta-diketiminatolanthanoid complexes: sterically induced self-deprotonation of beta-diketiminato ligands
M. Lappert; P. B. Hitchcock; Andrey Protchenko; Chemical Communications  (2005) –; doi:10.1039/b416549g

data_7101008
_publ_section_title
;
New reactions of beta-diketiminatolanthanoid
complexes: sterically induced self-deprotonation of beta-diketiminato
ligands
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b416549g
_journal_year                    2005
_chemical_formula_moiety
;
'(C58 H81 N4 Tm1), (C29 H42 N2), 0.5(C7 H8)'
;
_chemical_formula_sum            'C90.5 H127 N6 Tm'
_chemical_formula_weight         1467.91
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                70.187(1)
_cell_angle_beta                 83.689(1)
_cell_angle_gamma                75.243(1)
_cell_formula_units_Z            2
_cell_length_a                   10.9404(2)
_cell_length_b                   16.9293(2)
_cell_length_c                   24.5836(3)
_cell_measurement_temperature    173(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     4140.99(10)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.177
_cod_database_code               7101008
; Chemical Communications  (2005) –; doi:10.1039/b416549g

data_7101009
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b416549g
_journal_year                    2005
_chemical_formula_moiety         '(C58 H82 N4 Tm1) (C24 B1 F20)'
_chemical_formula_sum            'C82 H82 B F20 N4 Tm'
_chemical_formula_weight         1683.26
_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'
_cell_angle_alpha                90
_cell_angle_beta                 98.971(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.9702(3)
_cell_length_b                   19.9944(3)
_cell_length_c                   27.9170(4)
_cell_measurement_temperature    173(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     15421.5(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.45
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C82 H82 B1 F20 N4 Tm1'
_cod_database_code               7101009
; Chemical Communications  (2005) –; doi:10.1039/b416549g

data_7101010
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b416549g
_journal_year                    2005
_chemical_formula_moiety         'C42 H58 N4 Pb1 Si4'
_chemical_formula_sum            'C42 H58 N4 Pb Si4'
_chemical_formula_weight         938.47
_chemical_name_common            (Pb(Me3SiNCPhCHCPhNSiMe3)2)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.975(1)
_cell_angle_beta                 97.414(1)
_cell_angle_gamma                93.140(1)
_cell_formula_units_Z            2
_cell_length_a                   11.3492(2)
_cell_length_b                   12.1384(2)
_cell_length_c                   16.5846(3)
_cell_measurement_temperature    223(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     2262.16(7)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.378
_cod_database_code               7101010
; Chemical Communications  (2005) –; doi:10.1039/b416549g

data_7101011
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b416549g
_journal_year                    2005
_chemical_formula_moiety         'C42 H57 N4 Si4 Yb1'
_chemical_formula_sum            'C42 H57 N4 Si4 Yb'
_chemical_formula_weight         903.32
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.620(1)
_cell_angle_beta                 86.087(1)
_cell_angle_gamma                79.121(1)
_cell_formula_units_Z            2
_cell_length_a                   11.2608(1)
_cell_length_b                   12.8457(2)
_cell_length_c                   16.0891(3)
_cell_measurement_temperature    173(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     2280.13(6)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.316
_cod_original_formula_sum        'C42 H57 N4 Si4 Yb1'
_cod_database_code               7101011
; Chemical Communications  (2005) –; doi:10.1039/b416549g

data_7101012
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b416549g
_journal_year                    2005
_chemical_formula_moiety         'C42 H57 N4 Si4 Yb1'
_chemical_formula_sum            'C42 H57 N4 Si4 Yb'
_chemical_formula_weight         903.32
_chemical_name_common
;
(Yb(Me3SiNCPhCHCPhNSiMe3)(CH2SiMe2NCPhCHCPhNSiMe3))
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.319(1)
_cell_angle_beta                 86.149(1)
_cell_angle_gamma                79.253(1)
_cell_formula_units_Z            2
_cell_length_a                   11.2433(2)
_cell_length_b                   12.9389(2)
_cell_length_c                   16.2117(2)
_cell_measurement_temperature    223(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     2311.81(6)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.298
_cod_database_code               7101012
A Family of Heterometallic Wheels Containing Potentially Fourteen Hundred Siblings
Richard Winpenny; H. Gudel; F. K. Larsen; Rebecca H. Laye; E. McInnes; Chris Muryn; J. Overgaard; Eva Rentschler; Veronica Sanchez; S. J. Teat; Grigore A. Timco; Oliver Waldmann; Chemical Communications  (2005) –; doi:10.1039/b416770h

data_7101013
_publ_section_title
;
A Family of Heterometallic Wheels Containing
Potentially Fourteen Hundred Siblings
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b416770h
_journal_year                    2005
_chemical_formula_sum            'C86 H160 F8 Fe7 Mn N O32'
_chemical_formula_weight         2318.04
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.180(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.301(11)
_cell_length_b                   16.334(7)
_cell_length_c                   30.568(14)
_cell_measurement_temperature    100(2)
_cell_volume                     11857(9)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.299
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7101013
A Family of Heterometallic Wheels Containing Potentially Fourteen Hundred Siblings
Richard Winpenny; H. Gudel; F. K. Larsen; Rebecca H. Laye; E. McInnes; Chris Muryn; J. Overgaard; Eva Rentschler; Veronica Sanchez; S. J. Teat; Grigore A. Timco; Oliver Waldmann; Chemical Communications  (2005) –; doi:10.1039/b416770h

data_7101014
_publ_section_title
;
A Family of Heterometallic Wheels Containing
Potentially Fourteen Hundred Siblings
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b416770h
_journal_year                    2005
_chemical_formula_sum            'C86 H160 F8 Fe8 N O32'
_chemical_formula_weight         2318.95
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.125(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.041(3)
_cell_length_b                   20.515(2)
_cell_length_c                   26.199(3)
_cell_measurement_temperature    180(2)
_cell_volume                     13142(2)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.172
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7101014
Metallodithiolato Ligands as Bridges in Multiply Bonded Dimolybdenum Complexes
Marcetta Darensbourg; Stephen P. Jeffery; Jonghyuk Lee; Chemical Communications  (2005) –; doi:10.1039/b416898d

data_7101015
_publ_section_title
;
Metallodithiolato Ligands as Bridges in Multiply
Bonded Dimolybdenum Complexes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b416898d
_journal_year                    2005
_chemical_formula_sum            'C44 H84 B4 F16 Mo2 N12 Ni4 S8'
_chemical_formula_weight         1811.67
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.659(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.693(4)
_cell_length_b                   20.039(5)
_cell_length_c                   14.166(4)
_cell_measurement_temperature    110(2)
_cell_volume                     3393.3(16)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.773
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7101015
Metallodithiolato Ligands as Bridges in Multiply Bonded Dimolybdenum Complexes
Marcetta Darensbourg; Stephen P. Jeffery; Jonghyuk Lee; Chemical Communications  (2005) –; doi:10.1039/b416898d

data_7101016
_publ_section_title
;
Metallodithiolato Ligands as Bridges in Multiply
Bonded Dimolybdenum Complexes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b416898d
_journal_year                    2005
_chemical_formula_sum            'C52 H98 B4 F16 Mo2 N14 Ni4 S8'
_chemical_formula_weight         1949.88
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.057(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.319(5)
_cell_length_b                   23.770(10)
_cell_length_c                   13.822(6)
_cell_measurement_temperature    110(2)
_cell_volume                     3698(3)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.751
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7101016
Fluorescence studies of the intra-cellular distribution of zinc bis(thiosemicarbazone) complexes in human cancer cells
J. Dilworth; Andrew R. Cowley; Jason Davis; Rachel Dobson; Paul S. Donnelly; David Kerr; Adrian Nightingale; J.M.Peach; Len Seymour; Ben Shore; Chemical Communications  (2005) –; doi:10.1039/b417206j

data_7101017
_publ_section_title
;
Fluorescence studies of the intra-cellular distribution of zinc
bis(thiosemicarbazone) complexes in human cancer cells
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b417206j
_journal_year                    2005
_chemical_formula_moiety         ' C12 H26 N6 O2 S4 Zn1 '
_chemical_formula_sum            'C12 H26 N6 O2 S4 Zn'
_chemical_formula_weight         480.00
_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'
_cell_angle_alpha                90
_cell_angle_beta                 120.6784(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1632(5)
_cell_length_b                   8.1574(3)
_cell_length_c                   17.4311(6)
_cell_measurement_temperature    150
_cell_volume                     2098.9
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.519
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        ' C12 H26 N6 O2 S4 Zn1 '
_cod_database_code               7101017