Home Crystal structure of poly[(μ2-9H-carbazole-3,6-dicarboxylate-κ4O1,O2:O3,O4)(μ2-1,3-di(pyridin-4-yl)propane-κ2N:N′)cadmium(II)]monohydrate, C27H23N3O5Cd
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Crystal structure of poly[(μ2-9H-carbazole-3,6-dicarboxylate-κ4O1,O2:O3,O4)(μ2-1,3-di(pyridin-4-yl)propane-κ2N:N′)cadmium(II)]monohydrate, C27H23N3O5Cd

  • Daguang Wang , Wei Li and Yabin Sun EMAIL logo
Published/Copyright: August 29, 2019
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Zeitschrift für Kristallographie - New Crystal Structures
From the journal Zeitschrift für Kristallographie - New Crystal Structures Volume 234 Issue 6

Abstract

C27H23N3O5Cd, monoclinic, P21/n (no. 14), a = 9.6161(7) Å, b = 16.5427(11) Å, c = 15.8900(11) Å, β = 105.653(1)°, V = 2434.0(3) Å3, Z = 4, Rgt(F) = 0.0327, wRref(F2) = 0.0828, T = 152(2) K.

CCDC no.: 1935425

A part of the molecular structure is shown in the figure. Table 1 contains crystallographic data and Table 2 contains the list of the atoms including atomic coordinates and displacement parameters.

Table 1:

Data collection and handling.

Crystal:Colourless block
Size:0.26 × 0.25 × 0.22 mm
Wavelength:Mo Kα radiation (0.71073 Å)
μ:0.94 mm−1
Diffractometer, scan mode:Apex2, φ and ω
θmax, completeness:28.3°, >99%
N(hkl)measured, N(hkl)unique, Rint:15410, 5948, 0.027
Criterion for Iobs, N(hkl)gt:Iobs > 2 σ(Iobs), 4588
N(param)refined:331
Programs:Bruker [1], SHELX [2], [3]

Source of material

A mixture of 9H-carbazole-3,6-dicarboxylic acid (H2L) (0.2 mmol), 4-(3-(pyridin-4-yl)propyl)pyridine (0.2 mmol), CdCl2⋅2.5(H2O) (0.2 mmol), and H2O (20 mL) was stirred for ten minutes. The mixture was transferred in a 25 mL stainless steel reactor with a Teflon liner and heated from 298 to 453 K in 5 h and a constant temperature was maintained at 453 K for 72 h. After cooling to room temperature, pink block crystals were collected in 58.7% yield based on Cd.

Table 2:

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2).

AtomxyzUiso*/Ueq
C10.7966(3)0.19533(17)0.84541(16)0.0356(6)
C20.7232(3)0.21621(16)0.91397(15)0.0322(5)
C30.7654(3)0.17707(16)0.99529(16)0.0353(6)
H3A0.83670.13591.00420.042*
C40.7064(3)0.19660(16)1.06251(16)0.0363(6)
H40.73420.16881.11680.044*
C50.6051(3)0.25817(15)1.04818(16)0.0321(5)
C60.5566(3)0.29717(15)0.96594(15)0.0313(5)
C70.6174(3)0.27528(16)0.89904(15)0.0335(6)
H70.58650.30070.84350.040*
C80.4555(3)0.35887(15)0.97601(15)0.0316(5)
C90.4500(3)0.35468(15)1.06382(16)0.0332(5)
C100.3666(3)0.40879(17)1.09639(17)0.0411(6)
H100.36270.40571.15540.049*
C110.2899(3)0.46693(17)1.04088(17)0.0412(6)
H110.23300.50451.06230.049*
C120.2937(3)0.47196(16)0.95339(16)0.0345(6)
C130.3767(3)0.41797(15)0.92107(16)0.0336(6)
H130.37990.42130.86190.040*
C140.2094(3)0.53496(16)0.89399(18)0.0382(6)
C151.1725(3)0.00172(17)0.74655(18)0.0400(6)
H151.0923−0.02660.71060.048*
C161.3061(3)−0.03501(18)0.76672(18)0.0453(7)
H161.3161−0.08780.74550.054*
C171.4255(3)0.00490(19)0.81776(18)0.0446(7)
C181.4014(3)0.0803(2)0.84946(19)0.0500(7)
H181.47930.10940.88670.060*
C191.2642(3)0.11322(19)0.82678(19)0.0460(7)
H191.25040.16510.84890.055*
C201.5780(4)−0.0280(2)0.8365(2)0.0670(10)
H20A1.5762−0.07830.80250.080*
H20B1.63860.01170.81600.080*
C211.6462(3)−0.0457(2)0.9305(2)0.0550(8)
H21A1.6032−0.09560.94710.066*
H21B1.6251−0.00080.96650.066*
C221.8097(3)−0.0565(2)0.9504(2)0.0545(8)
H22A1.8524−0.00580.93540.065*
H22B1.8495−0.06561.01400.065*
C231.8552(3)−0.12518(17)0.90210(19)0.0413(7)
C241.9012(3)−0.11294(19)0.8285(2)0.0519(8)
H241.8994−0.06000.80500.062*
C251.9500(3)−0.17694(19)0.7883(2)0.0469(7)
H251.9812−0.16680.73740.056*
C261.9054(3)−0.26502(18)0.8883(2)0.0462(7)
H261.9045−0.31870.90940.055*
C271.8555(3)−0.20385(18)0.93116(19)0.0466(7)
H271.8213−0.21570.98060.056*
N11.1504(2)0.07537(14)0.77522(14)0.0384(5)
N21.9549(2)−0.25264(14)0.81869(15)0.0386(5)
N30.5363(2)0.29235(13)1.10510(13)0.0359(5)
H30.54610.27671.15930.043*
O10.9035(2)0.14850(13)0.86485(13)0.0518(5)
O20.75157(19)0.22488(12)0.76958(11)0.0425(5)
O30.2180(2)0.53754(12)0.81603(12)0.0494(5)
O40.1318(2)0.58407(13)0.92068(13)0.0552(6)
OW10.0378(4)0.6251(2)1.0814(2)0.0981(10)
Cd10.93072(2)0.14287(2)0.72699(2)0.03374(7)
H1A0.113(2)0.6379(17)1.0609(19)0.051*
H2A−0.001(3)0.5898(16)1.0401(17)0.051*

Experimental details

The Uiso values of the hydrogen atoms of parts of carbon group were set to 1.2Ueq(C). Hydrogen atoms of water molecules were located from electron density map.

Comment

The research of coordination polymers (CPs) is significant and unparalleled for their diversified, designable and tailorable structures as well as unique chemical and physical properties. Over the past decades, CPs have been paid much attention for their great potential applications in many areas [5], [6], [7], [8]. Coordination polymers are constructed by incorporating metal cations, anionic and/or neutral linkers. In order to obtain a targeted coordination polymer, it is essential to select appropriate linkers. Polycarboxylates represent one type of anionic linkers for the construction of coordination polymers.

In the title complex, there is one crystallographically independent cadmium(II) ions, one dicarboxylato ligand (L), one 4-(3-(pyridin-4-yl)propyl)pyridine and one water molecule. The cadmium(II) is six-coordinated by four O atoms from two L ligands, and two N atoms from two 4-(3-(pyridin-4-yl)propyl)pyridine ligands to form a distorted octahedron. The distances between Cd and the coordinated atoms are: d(Cd1-N1) = 2.330(2) Å, d(Cd1–N2) = 2.271(2) Å, d(Cd1–O1) = 2.2777(18) Å, d(Cd1–O2) = 2.4270(17) Å, d(Cd1–O3) = 2.2393(18) Å, and d(Cd1–O4) = 2.4581(19) Å, respectively. The Cd(II) coordination angles are in the normal range from 55.22(6)° to 150.69(7)°. The Cd(II) ions are bridged by L ligands and 4-(3-(pyridin-4-yl)propyl)pyridine ligands into a 1D-network. The similar 1D structures have been reported, for example, [Cu(bipa)(py)2]⋅0.5(H2O) prepared from the solvothermal reaction of 5-bromoisophthalic acid, Cu(NO3)2⋅3 H2O and pyridine, and [Co(p-cpdba)(2,2′-bpy)]n prepared from 4-(4-carboxyphenylamino)-3,5-dinitrobenzolate acid, CoCl2⋅6 H2O and 2,2′-bipyridine. Both are 1D chain structures through cocoordinating interactions between metal ions with oxygen atoms and nitrogen atoms [9], [10]. In addition, nitrogen ligands are mostly used as the second ligand to obtain more diverse structres. There are many directly related structures with 4-(3-(pyridin-4-yl)propyl)pyridine as nitrogen ligand, such as [11], [12], [13], [14].

Acknowledgements

This work is supported by the project development plan of science and technology of Jilin Province.

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Received: 2019-04-29
Accepted: 2019-06-20
Published Online: 2019-08-29
Published in Print: 2019-11-26

©2019 Daguang Wang et al., published by De Gruyter, Berlin/Boston

This work is licensed under the Creative Commons Attribution 4.0 Public License.

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  1. Frontmatter
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  60. Crystal structure of (cyclohexane-1,4-diammonium) 4-[(4-carboxylatophenyl)disulfanyl]benzoate dimethylsulphoxide hydrate (1/1/1/1), [C6H16N2]2+[C14H8O4S2]2−⋅C2H6OS⋅H2O
  61. Crystal structure of the 2:1 co-crystal 2-[(2-carboxyphenyl)disulfanyl]benzoic acid – 3-bromobenzoic acid, 2(C14H10O4S2)⋅C7H5BrO2
  62. Crystal structure of chlorido-dimethyl-(phenylpiperazine-1-carbodithioato-κ2S,S′)tin(IV), C13H19ClN2S2Sn
  63. Crystal structure of (N-n-butyl, N-methyl-dithiocarbamato-κ2 S,S′)-chlorido-dimethyl-tin(IV), C8H18ClNS2Sn
  64. Crystal structure of (2,2′-bipyridyl)bis(4-bromobenzyl)dibromidotin(IV), C24H20Br4N2Sn
  65. Crystal structure of (2,2′-bipyridyl)bis(4-chlorobenzyl)dichloridotin(IV), C24H20Cl4N2Sn
  66. Crystal structure of N-methyl-N-phenyl(methylsulfanyl)carbothioamide, C9H11NS2
  67. Crystal structure of 4-phenylpiperazin-1-ium (4-phenylpiperazin-1-yl)carbothioylsulfanide, [C10H15N2][C11H13N2S2]
  68. Crystal structure of catena-{di-aqua-sodium [n-butyl(methyl)carbamothioyl]sulfanide}n, [C6H16NNaO2S2]n
  69. Crystal structure of (2-([1,1-bis(hydroxymethyl)-2-oxyethyl]iminomethyl)-5-(n-decyl)phenolato)-dimethyl-tin(IV), C23H39NO5Sn
  70. Crystal structure of 4-chloro-N′-[(1E)-(3-ethoxy-2-hydroxyphenyl)methylidene]benzohydrazide – a Z′ = 3 structure, C16H15ClN2O3
https://doi.org/10.1515/ncrs-2019-0307
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Articles in the same Issue

  1. Frontmatter
  2. Crystal structure of [aqua[2,2′-(1,2-phenylene)bis(1H-imidazole-4-carboxylato-5-carboxy)-κ4N3,N3′,O4,O4′] zinc(II)] monohydrate, C16H10N4O9Zn⋅H2O
  3. Crystal structure of ethyl 3-(4-methoxyphenyl)-5-methylcarbamoyl-1H-pyrazole-4-carboxylate, C15H17N3O4
  4. 7-(4-Fluorobenzylidene)-3-(4-fluorophenyl)-N-phenyl-3,3a,4,5,6,7-hexahydro-2H-indazole-2-carbothioamide–dimethylformamide (2/1), C27H23F2N3S, 0.5(C3H7NO)
  5. Crystal structure of 4,4′-(hydrazonomethylene)diphenol dihydrate, C13H16N2O4
  6. Crystal structure of 4-methoxyphenyl-3-phenylpropiolate, C16H12O3
  7. Crystal Structure of tris(tetrakis{1-vinyl-1H-imidazole-κN}copper(II)) bis[tri-μ2-bromido-tetrabromido-bis(1-vinyl-1H-imidazole-κN)tetracopper(I)], C80H96N32Cu11Br14
  8. Crystal structure of (E)-2-(3,6-bis(diethylamino)-9H-xanthen-9-yl)-N′-(quinoxalin-2-ylmethylene)benzohydrazide, C37H36N6O2
  9. Crystal structure of 4-(1-phenylimidazo[1,5-a]pyridin-3-yl)benzoic acid (C20H14N2O2)
  10. Crystal structure of 3-fluoro-3-methyl-1-((2-nitrophenyl)sulfonyl)-5,5-diphenylpiperidine, C24H23FN2O4S
  11. Crystal structure of dimethyl 3,12-dibenzyl-6,10-diphenyl-3,12-diazapentacyclo [6.3.1.02.7.04.11.05.9]-dodecane-7,11-dicarboxylate — acetone (2/1), C40H38N2O2 ⋅ 0.5C3H6O
  12. Crystal structure of poly[(μ2-2-(1H-1,2,4-triazol-1-yl)benzoato-κ4O:O′:N:N′)silver(I)] monohydrate, C9H8AgO3N3
  13. Crystal structure of poly[(μ2-9H-carbazole-3,6-dicarboxylate-κ4O1,O2:O3,O4)(μ2-1,3-di(pyridin-4-yl)propane-κ2N:N′)cadmium(II)]monohydrate, C27H23N3O5Cd
  14. The synthesis and crystal structure of bis(2-(benzo[d]thiazol-2-yl)-5-methylbenzen-1-ido-κ2C,N)-(N,N′-diethyldithiocarbamato-κ2S,S′)iridium(III), C33H30N3S4Ir
  15. The crystal structure of 5-amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-(trifluoromethylsulfonyl)-1H-pyrazole-3-carboxamide, C12H6N4Cl2F6O3S
  16. Synthesis and crystal structure of poly[(μ2-nitrato-κ4O,O′:O′,O′′)-nitrato-κO-(μ2-1,4-bis((1H-imidazol-1-yl)methyl)benzene-κ2N:N′)cadmium(II)], C14H14N6O6Cd
  17. Crystal structure of ethyl (Z)-(4-oxo-4-phenylbut-2-en-2-yl)glycinate, C14H17NO3
  18. Halogen bonds in the crystal structure of 5-bromo-3,4′-bipyridine – 1,4-diiodotetrafluorobenzene (2/1), C26H14Br2F4I2N4
  19. Crystal structure of bis(2,2′-bipyridine-κ2N,N′)-tetrakis(μ2-3-(phenylsulfonamido)propanoato-κ2O:O′)-bis(3-(phenylsulfonamido)propanoato-κ2O,O′)digadolinium(III) – 2,2′-bipyridine (1/1), C84H84Gd2N12O24S6
  20. Crystal structure of poly[aqua(μ2-2-amino-1,4-benzenedisulfonato-κ2O:O′)bis(μ2-pyrazin-κ2N:N′)silver(I)], C14H16Ag2N5O8S2
  21. The crystal structure of 1,6-di-tert-butyl-1,1,3,3,4,4,6,6-octamethyl-2,2,5,5-tetrakis (trimethylsilyl)hexasilane, C28H78Si10
  22. Crystal structure of discandium triruthenium tetrasilicide, Sc2Ru3Si4
  23. Crystal structure of poly[(μ2-4-amino-1,5-naphthalenedisulfonato-κ4O,N:O′, N′)bis(μ2-hexamethylenetetramino-κ2N;N′)silver(I)], {C22H30Ag2N9O6S2}n
  24. Crystal structure of diaqua[5,5′-dicarboxy-2,2′-(propane-1,3-diyl)bis(1H-imidazole-4-carboxylato-κ4O,O′,N,N′)]zinc(II) dihydrate, C13H18N4O12Zn
  25. The crystal structure of poly [(μ3-N1,N4-bis(pyridin-3-yl)cyclohexane-1,4-dicarboxamide-κ3-O:N:N′)-(p-toluenesulfonato-κ2O,O′)silver(I)], C25H27Ag1N4O5S
  26. The crystal structure of 1,2-bis(3-bromophenoxy) ethane, C14H12Br2O2
  27. The crystal structure of 4-(pyren-1-yl)butyl-3-nitrobenzoate, C27H21NO4
  28. Crystal structure of bis[(2-(4-chlorophenyl)-5-methyl-1,3-dioxane-5-carboxylato-κ1O) (5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ4N,N′,N′′,N′′′)]nickel(II), C40H60Cl2N4NiO8
  29. The crystal structure of 1,5-dinitro-2,3,4-trichlorobenzene, C6H1Cl3N2O4
  30. The crystal structure of the solid solution of 3,5-dinitropyrazole and 4-chlorine-3,5-dinitropyrazole, C3H1.24Cl0.76N4O4
  31. The cocrystal structure of 4-nitropyrazole — acetic acid (1/1), C5H7N3O4
  32. The crystal structure of propan-2-one O-(2,4,6-trinitrophenyl) oxime, C9H8N4O7
  33. The crystal structure of ethyl 2-(3-(2-ethoxy-2-oxoethyl)benzo[d] thiazol-2(3H)-ylidene)acetate, C15H17NO4S
  34. Crystal structure of (acetic acid-κ1O)-bis(μ2-2-chlorobenzoato-κ2O:O′)-(2-chlorobenzoato-κ1O)-(μ2-hydroxy-κ2O:O)-bis(1,10-phenanthroline-κ2N,N′)dimanganese(II) — methanol (1/1), C48H37Cl3Mn2N4O10
  35. Crystal structure of 3-methyl-2-phenyl-1,8-naphthyridine, C15H12N2
  36. Crystal structure of chlorido-(5-acetyl-2-(5-methylpyridin-2-yl)benzen-1-ido-κ2C,N)-pyridine-κN-palladium(II), C19H17ClN2OPd
  37. Crystal structure of (4-methyl-benzoato-κ2O,O′)-(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ4N,N′,N′′,N′′′)nickel(II) perchlorate monohydrate, C24H45ClN4NiO7
  38. Crystal structure of (1,4,7,10,13,16-hexaoxacyclooctadecane-κ6O6) 1,2,3,4,5-pentamethyl-cyclopenta-2,4-dien-1-yl(potassium, rubidium) — ammonia (1/2), [K0.3Rb0.7(18-crown-6)]Cp*⋅2 NH3, C22H45K0.3N2O6Rb0.7
  39. Crystal structure of (3E,5E)-1-((4-fluorophenyl)sulfonyl)-3,5-bis(3-nitrobenzylidene)piperidin-4-one — dichloromethane (2/1), C51H38Cl2F2N6O14S2
  40. Crystal structure of (E)-N′-((1,6-dihydropyren-1-yl)methylene)isonicotinohydrazide — methanol (1/1), C24H19N3O2
  41. Crystal structure of poly[aqua(μ2-2-amino-1,4-benzenedisulfonato-κ3N,O:O′)-(μ4-hexamethylenetetramino-κ4N:N′:N′′:N′′′)disilver(I)] monohydrate, C12H21Ag2N5O8S2
  42. Crystal structure of bis(acridin-10-ium) 2,5-dihydroxyterephthalate — 2,5-dihydroxyterephthalic acid (1/1), C21H15NO6
  43. The crystal structure of 1,12-diazaperylene, C18H10N2
  44. Crystal structure of 1-(5-(4-chlorophenyl)-3-(2-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl)ethan-1-one, C17H14N2OFCl
  45. Crystal structure of (4aR,6aR,6bR,10S,12aR)-10-acetoxy-1,2,3,4, 4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a, 12b,13,14b-icosahydro-2,2,4a,6b,9,9,12a-heptamethylpicene-6a-carboxylic acid, C32H50O4
  46. The crystal structure of tetrachlorido-bis{1,3-bis(2,6-diisopropylphenyl)-1H-3λ4-imidazol-2-yl}-(μ2-pyrimidine-κ2N:N′)dipalladium(IV) — dichloromethane (1/2), C60H80Cl8N6Pd2
  47. The crystal structure of (E)-4-(7-methoxy-2-oxo-2H-chromen-8-yl)-2-methylbut-2-en-1-yl 4-nitrobenzoate, C22H19NO7
  48. Crystal structure of 3-methyl-N-(pyrimidin-5-ylmethyl)pyridin-2-amine, C11H12N4
  49. The crystal structure of 2,5-dichloroterephthalic acid dihydrate, C8H8Cl2O6
  50. The crystal structure of 2,4,6-tris[4-(1H-imidazol-1-yl)phenyl]-1,3,5-triazine — dimethylformamide (1/1), C33H28N10O
  51. Crystal structure of N-(adamantan-1-yl)-5-(dimethylamino)naphthalene-1-sulfonamide, C22H28N2O2S
  52. Crystal structure of poly[diaqua-(μ4-4-(3,5-dicarboxy-κ1O-phenoxy)phthalato-κ3O:O′:O′)cadmium(II)], C16H12CdO11
  53. Crystal structure of poly[diaqua-bis(μ2-3-((1H-imidazol-1-yl)methyl)benzoato-κ2N:O)manganese(II)], C22H22MnN4O6
  54. Crystal structure of 9-(3-phenoxyphenyl)-3,4,6,7,9,10-hexahydroacridine-1,8(2H,5H)-dione, C25H23NO3
  55. The crystal structure of poly[(μ3-2,4,6-tris[4-(1H-imidazol-1-yl)phenyl]-1,3,5-triazine-k3N:N′:N′′)-(nitrato-k2O,O)-(nitrato-k1O)zinc(II)] - N,N-dimethylacetamide (1/2), C38H39N13O8Zn
  56. Crystal structure of poly[(μ7-4-(3,5-dicarboxylatophenoxy)phthalato)-(1,10-phenanthroline-κ2N,N′)dizinc(II)], C28H14N2O9Zn2
  57. The crystal structure of methyl 2-(benzylamino)-5-(benzyloxy)benzoate, C22H21NO3
  58. Crystal structure of (1,4,8,11-tetraazacyclotetradecane)palladium(II) tetracyanoplatinate(II), C14H24N8PdPt
  59. Crystal structure of (pyridine-2-carboxylato-κ2N,O)-[2-(2-pyridyl)phenyl-κ2N,C1]palladium(II), C17H12N2O2Pd
  60. Crystal structure of (cyclohexane-1,4-diammonium) 4-[(4-carboxylatophenyl)disulfanyl]benzoate dimethylsulphoxide hydrate (1/1/1/1), [C6H16N2]2+[C14H8O4S2]2−⋅C2H6OS⋅H2O
  61. Crystal structure of the 2:1 co-crystal 2-[(2-carboxyphenyl)disulfanyl]benzoic acid – 3-bromobenzoic acid, 2(C14H10O4S2)⋅C7H5BrO2
  62. Crystal structure of chlorido-dimethyl-(phenylpiperazine-1-carbodithioato-κ2S,S′)tin(IV), C13H19ClN2S2Sn
  63. Crystal structure of (N-n-butyl, N-methyl-dithiocarbamato-κ2 S,S′)-chlorido-dimethyl-tin(IV), C8H18ClNS2Sn
  64. Crystal structure of (2,2′-bipyridyl)bis(4-bromobenzyl)dibromidotin(IV), C24H20Br4N2Sn
  65. Crystal structure of (2,2′-bipyridyl)bis(4-chlorobenzyl)dichloridotin(IV), C24H20Cl4N2Sn
  66. Crystal structure of N-methyl-N-phenyl(methylsulfanyl)carbothioamide, C9H11NS2
  67. Crystal structure of 4-phenylpiperazin-1-ium (4-phenylpiperazin-1-yl)carbothioylsulfanide, [C10H15N2][C11H13N2S2]
  68. Crystal structure of catena-{di-aqua-sodium [n-butyl(methyl)carbamothioyl]sulfanide}n, [C6H16NNaO2S2]n
  69. Crystal structure of (2-([1,1-bis(hydroxymethyl)-2-oxyethyl]iminomethyl)-5-(n-decyl)phenolato)-dimethyl-tin(IV), C23H39NO5Sn
  70. Crystal structure of 4-chloro-N′-[(1E)-(3-ethoxy-2-hydroxyphenyl)methylidene]benzohydrazide – a Z′ = 3 structure, C16H15ClN2O3
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