Home Crystal structure of tetraaqua-bis(1H-indazole-6-carboxylate-κN)cadmium (II), C16H18CdN4O8
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Crystal structure of tetraaqua-bis(1H-indazole-6-carboxylate-κN)cadmium (II), C16H18CdN4O8

  • Ying-Dong Lan , Chun-Lan Xiong , Cui-xin Huang , Wan-Ming Xiong and Xu-Liang Nie ORCID logo EMAIL logo
Published/Copyright: December 14, 2020
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Zeitschrift für Kristallographie - New Crystal Structures
From the journal Zeitschrift für Kristallographie - New Crystal Structures Volume 236 Issue 2

Abstract

C16H18CdN4O8, monoclinic, P21/c (no. 14), a = 6.2751(4) Å, b = 21.7902(13) Å, c = 13.3401(8) Å, β = 90.793(1)°, V = 1823.89(19) Å3, Z = 4, Rgt(F) = 0.0252, wRref(F2) = 0.0603, T = 296(2) K.

CCDC no.: 2047037

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:Colorless block
Size:0.16 × 0.14 × 0.12 mm
Wavelength:Mo Kα radiation (0.71073 Å)
μ:1.25 mm−1
Diffractometer, scan mode:Bruker APEX-II, φ and ω
θmax, completeness:25.5°, >99%
N(hkl)measured, N(hkl)unique, Rint:13,899, 3398, 0.021
Criterion for Iobs, N(hkl)gt:Iobs > 2 σ(Iobs), 3074
N(param)refined:303
Programs:Bruker [1], SHELX [2], [3], Diamond [4]
Table 2:

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

AtomxyzUiso*/Ueq
Cd10.73109 (3)0.24657 (2)0.12363 (2)0.02646 (8)
N10.8087 (4)0.35180 (10)0.12669 (17)0.0338 (5)
N20.6853 (4)0.39968 (10)0.09396 (18)0.0333 (5)
N30.6574 (4)0.14095 (10)0.13023 (18)0.0336 (5)
N40.7913 (4)0.09632 (10)0.09807 (18)0.0297 (5)
O10.9209 (3)0.66753 (8)0.12391 (15)0.0399 (5)
O20.6622 (3)0.63481 (8)0.02220 (17)0.0472 (6)
O30.9044 (3)−0.13461 (8)0.03350 (18)0.0492 (6)
O40.6169 (4)−0.17608 (9)0.09721 (17)0.0498 (6)
O50.8819 (3)0.23963 (10)−0.03148 (16)0.0346 (4)
O61.0618 (4)0.22785 (13)0.1927 (2)0.0492 (6)
O70.6059 (5)0.24982 (13)0.28438 (19)0.0544 (7)
O80.3944 (3)0.25607 (10)0.05675 (16)0.0301 (4)
C10.9888 (4)0.37567 (12)0.1608 (2)0.0342 (6)
H11.10030.35290.18860.041*
C20.9906 (4)0.43998 (11)0.14981 (18)0.0268 (5)
C30.7909 (4)0.45379 (11)0.10648 (18)0.0269 (5)
C40.7283 (4)0.51408 (11)0.0851 (2)0.0297 (6)
H4A0.59510.52260.05700.036*
C50.8707 (4)0.56011 (11)0.10696 (18)0.0276 (5)
C61.0736 (4)0.54699 (12)0.14965 (19)0.0296 (6)
H61.16700.57910.16380.036*
C71.1351 (4)0.48783 (12)0.17056 (19)0.0294 (6)
H71.26920.47960.19780.035*
C80.8135 (4)0.62551 (11)0.0834 (2)0.0314 (6)
C90.4838 (4)0.11286 (12)0.1622 (2)0.0343 (6)
H90.36710.13270.18960.041*
C100.4997 (4)0.04887 (11)0.14921 (18)0.0257 (5)
C110.7010 (4)0.04017 (11)0.10771 (18)0.0237 (5)
C120.7794 (4)−0.01819 (11)0.08512 (19)0.0263 (5)
H120.9152−0.02340.05940.032*
C130.6492 (4)−0.06750 (11)0.10217 (18)0.0253 (5)
C140.4427 (4)−0.05936 (12)0.14292 (19)0.0285 (6)
H140.3570−0.09350.15350.034*
C150.3679 (4)−0.00250 (12)0.16674 (19)0.0286 (5)
H150.23330.00240.19390.034*
C160.7292 (4)−0.13051 (12)0.0763 (2)0.0323 (6)
H1W0.953 (5)0.2664 (15)−0.049 (2)0.032 (9)*
H2W0.956 (6)0.208 (2)−0.035 (3)0.081 (15)*
H3W1.154 (7)0.2324 (19)0.167 (3)0.063 (15)*
H4W1.073 (5)0.2108 (15)0.242 (3)0.038 (10)*
H5W0.676 (9)0.244 (2)0.328 (5)0.12 (2)*
H6W0.525 (7)0.2713 (19)0.306 (3)0.066 (14)*
H7W0.374 (5)0.2880 (18)0.034 (3)0.054 (11)*
H8W0.387 (5)0.2320 (16)0.009 (3)0.045 (10)*
H20.567 (4)0.3903 (13)0.063 (2)0.032 (8)*
H40.899 (5)0.1054 (13)0.067 (2)0.032 (8)*

Source of material

The title compound was synthesized by a hydrothermal method under autogenous pressure. A mixture of CdCl2⋅H2O (0.029 g, 0.1 mmol), 1H-indazole-5-carboxylic acid (HIA) (0.0324 g, 0.2 mmol), NaOH (0.2 mL, 0.1 mol/L) and distilled water (15 mL) was sealed in a teflon-lined stainless reactor (25 mL) and heated at 120 °C for 72 h, and then cooled to room temperature. The colorless block crystals were filtered and washed with water and ethanol. Yield 60% (based on HIA). Analysis calculated for C16H18CdN4O8: C, 37.92; H, 3.58; N, 11.06%; found: C, 37.26; H, 3.71; N, 10.86%.

Experimental details

All H atoms were included in calculated positions and refined as riding atoms, with C–H = 0.93 Å with Uiso(H) = 1.5 Ueq(C) for methyl H atoms and 1.2 Ueq(C) for all other H atoms.

Comment

In recent years, the design and synthesis of metal-organic frameworks (MOFs) with N-heterocyclic carboxylato ligands have attracted much attention because of their potential applications as microporous, magnetic, nonlinear optical, and fluorescent materials [5], [6]. Over the past few years, extensive investigation has focused on the construction of coordination polymers using 4,5-imidazoledicarboxylic acid and derivatives as bridging ligands [7], [8], [9], [10], [11], [12], [13], [14]. Recently, our group also reported five coordination polymer with the 2-methyl-1H-imidazole-4,5-dicarboxylate ligand (MIA). The reported coordination polymer with MIA not only shows beautiful and interesting topological structures, for instance 0D, 1D, 2D and 3D but also exhibits very flexible coordination modes [10], [11], [12], [13], [14]. Therefore, we have been engaged in new MOFs with N-heterocyclic carboxylate ligands. We have synthesised 1H-indazole-6-carboxylic acid (HIA) and not long ago we obtained a cadmium complex with the anionic IA ligand via a hydrothermal reaction.

The title complex consists of [Cd(IA)2(H2O)4], one cadmium(II) ion, two deprotonated 1H-indazole-6-carboxylate (IA−) anions and four coordinated water molecules. Each six-coordinated Cd(II) adopts a distorted octahedral geometry where the basal plane is occupied by two indazole ring nitrogen atoms (N(1), N(3)) from two equivalent IA− ligands and two oxygen atoms from coordinated water (O(5), O(7)); the axial positions are occupied by two oxygen atoms from coordinated water (O(6), O(8)). The Cd–N bond distances are 2.341(3) and 2.345(3) Å, the Cd–O bond distances are in the range of 2.294(3), 2.299(3), 2.293(4) and 2.291(3) Å, respectively. The N–Cd–N bond angle is 176.81(11)°, the N–Cd–O bond angles vary from 85.59(11) to 96.14(11)° and the O–Cd–O bond angles vary from 87.10(16) to 175.12(14)°, which are similar to those in Cu(II) complexes with 1H-indazole derivatives [15], [16]. Intermolecular O–H···O hydrogen bonds between the two coordinated water O atoms [O(5) and O(7), O(6) and O(8)] link the complexes into a two-dimensional hydrogen bonded network. The 2D networks are further linked into a three-dimensional framework through O–H···O hydrogen bonding interactions between the four coordinated water O atom [O(5), O(6), O(7) and O(8)] and carboxylate O atoms [O(1), O(2), O(3) and O(4)].

Corresponding author: Xu-Liang Nie, Key Laboratory of Chemical Utilization of Plant Resources of Nanchang/Department of Chemistry, Jiangxi Agricultural University, Nanchang330031, People’s Republic of China, E-mail:

Funding source: Jiangxi key R & D project

Award Identifier / Grant number: 20192ACB60011

Award Identifier / Grant number: 20202BABL205003

Funding source: Key Research Foundation of Educational Department of Jiangxi Province of China

Award Identifier / Grant number: GJJ180205

Award Identifier / Grant number: GJJ160382

Acknowledgements

X-ray data were collected at Instrumental Analysis Center Nanchang Hangkong University, Nanchang, 330063, People’s Republic of China.

  1. Author contribution: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Research funding: The Jiangxi key R & D project (20192ACB60011 and 20202BABL205003), the Key Research Foundation of Educational Department of Jiangxi Province of China (GJJ180205, GJJ160382).

  3. Conflict of interest statement: The authors declare no conflicts of interest regarding this article.

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Received: 2020-11-05
Accepted: 2020-11-29
Published Online: 2020-12-14
Published in Print: 2021-03-26

© 2020 Ying-Dong Lan et al., published by De Gruyter, Berlin/Boston

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

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https://doi.org/10.1515/ncrs-2020-0581
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Articles in the same Issue

  1. Frontmatter
  2. New Crystal Structures
  3. The crystal structure of 4-hydroxybenzene-1,3-diaminium dichloride, C6H10Cl2N2O
  4. The crystal structure of 3-chloropropylammonium chloride, C3H9Cl2N
  5. The crystal structure of 1-chloro-2-(dimethylamino)ethane hydrochloride, C4H11Cl2N
  6. Crystal structure of N-(2-(trifluoromethyl)phenyl)hexanamide, C13H16F3NO
  7. Redetermination of the crystal structure of para-toluidine, C7H9N 
  8. The crystal structure of bis(1,3-dihydroxy-2-methylpropan-2-aminium) carbonate, C9H24N2O7
  9. The crystal structure of 4-chloro-1-methylpiperidin-1-ium chloride, C6H13Cl2N
  10. Crystal structure of (Z)-3-(6-bromo-1H-indol-3-yl)-1,3-diphenylprop-2-en-1-one, C23H16BrNO
  11. The crystal structure of ethyl 2-amino-4-(3,5-difluorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate, C20H21F2NO4
  12. Crystal structure of 6,6'‐((1E,1'E)‐(propane‐1,3‐diylbis(azaneylylidene))bis(methaneylylidene))bis(3‐bromophenol), C34H32Br4N4O4
  13. The crystal structure of (E)-2-(2-((2-picolinoylhydrazono)methyl)phenoxy)acetic acid dihydrate, C15H17N3O6
  14. Crystal structure of (E)-4-bromo-N′-(3-chloro-2-hydroxybenzylidene)benzohydrazide, C14H10BrClN2O2
  15. Crystal structure of N,N′-bis(4-bromosalicylidene) ethylene-1,2-diaminopropan, C34H32Br4N4O4
  16. Crystal structure of 4-bromo-N′-[(3-bromo-2-hydroxyphenyl)methylidene]benzohydrazide methanol solvate, C15H14Br2N2O3
  17. The crystal structure of 1,2-bis(1H-benzo[d]imidazol-2-yl)ethane-1,2-diol — N-(2-aminophenyl)-3-(1H-benzo[d]imidazol-2-yl)-2,3-dihydroxypropanamide (1/1), C32H30N8O5
  18. The crystal structure of para-trifluoromethyl-aniline hemihydrate, C14H14F6N2O
  19. Redetermination of the crystal structure of 2-amino-2-methyl-propane-1,3-diole, C4H11NO2
  20. The crystal structure of methacholine chloride, C8H18ClNO2
  21. Crystal structure of 5,7,7-trimethyl-4,6,7,8-tetrahydrocyclopenta[g]isochromen-1(3H)-one, C15H18O2
  22. Crystal structure of poly[diammine-bis(μ4-4-hydroxypyridine-3-sulfonato-κ5N:O, O′:O′′:O′′)(μ2-pyrazinyl-κ2N:N′)tetrasilver(I)], C7H8Ag2N3O4S
  23. Crystal structure of ethyl (E)-5-(((3′,6′-bis(ethylamino)-3-oxospiro[isoindoline-1,9′-xanthen]-2-yl)imino)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate — ethanol (1/1), C38H45N5O5
  24. Crystal structure of 4-bromo-N′-[(3-chloro-2-hydroxyphenyl)methylidene]benzohydrazide, C14H7Br2N2O2
  25. Redetermination of the crystal structure of 3,3,3-triphenylpropanoic acid, C21H18O2 – Deposition of hydrogen atomic coordinates
  26. Structure redetermination of dextromethorphan hydrobromide monohydrate, C18H28BrNO2 – localization of hydrogen atoms
  27. Crystal structure of tris(azido-κ1N)-(N-(2-aminoethyl)-N-methyl-1,3-propanediamine-κ3N,N′,N′′)cobalt(III), C7H19CoN12
  28. Crystal structure of tetraaqua-bis(1H-indazole-6-carboxylate-κN)cadmium (II), C16H18CdN4O8
  29. Crystal structure of dichloride-bis(1-propylimidazole-κ1N)zinc(II), C12H20Cl2N4Zn
  30. Crystal structure of (E)-resveratrol 3-O-β-D-xylopyranoside, C19H22O8
  31. Crystal structure of 3,3′-(1,2-phenylene-bis(methylene))bis(1-vinyl- 1H-imidazol-3-ium) bis(hexafluoro phosphate)(V), C18H20F12N4P2
  32. Crystal structure of diaqua[bis(benzimidazol-2-yl-methyl)amine-κ3N,N′,N″]-phthalato-κ1O-nickel(II)-methanol (1/2), C26H31N5NiO8
  33. Crystal structure of 6,7-difluoro-1-methyl-3-(trifluoromethyl)quinoxalin-2(1H)-one, C10H5F5N2O
  34. Crystal structure of dichlorido-bis(1-hexyl-1H-benzotriazole-k1N)zinc(II), C24H34N6Cl2Zn
  35. The crystal structre of 2-(4-bromophenyl)-2,3-dihydro-1H-naphtho[1,8-de][1,3,2]diazaborinine, C16H12BBrN2
  36. Crystal structure of diethyl 3,9-bis(4-fluorophenyl)-6,12-diphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11]dodecane-1,5-dicarboxylate, C40H36F2N2O4
  37. Crystal structure of (E)-7-methoxy-2-((5-methoxypyridin-3-yl)methylene)-3,4- dihydronaphthalen-1(2H)-one, C18H17NO3
  38. Crystal structure of (E)-2-chloro-6-(((1,3-dihydroxy-2-(oxidomethyl)propan-2-yl)imino)methyl)phenolate-κ3N,O,O’)manganese(IV), C22H24Cl2MnN2O8
  39. The crystal structure of α-(meta-methoxyphenoxy)-ortho-tolylic acid, C15H14O4
  40. The crystal structure of N-(2-chloroethyl)-N,N-diethylammonium chloride, C6H15Cl2N
  41. The crystal structure of tris(2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium) trihydrodecavanadate(V), C27H54N6O28V10
  42. Crystal structure of 1,3-bis(octyl)benzimidazolium perchlorate C23H39ClN2O4
  43. Crystal structure of tetrakis[(Z)-(2-(1-(furan-2-yl)-2-methylpropylidene)-1-phenylhydrazin-1-ido-κ2N,N′)] zirconium(IV), C56H60N8O4Zr
  44. The crystal structure of 2-(naphthalen-2-yloxy)-4-phenyl-6-(prop-2-yn-1-yloxy)-1,3,5-triazine, C22H15N3O2
  45. The crystal structure of trimethylsulfonium tris(trifluoromethylsulfonyl)methanide, C7H9F9O6S4
  46. Crystal structure of 4-bromo-N′-[3,5-dichloro-2-hydroxyphenyl)methylidene]benzohydrazide methanol solvate, C15H13BrCl2N2O3
  47. The crystal structure of 4-(4-bromophenyl)-2-(3-(4-bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl)thiazole, C24H16Br2FN3S
  48. The crystal structure of N-(adamantan-1-yl)-piperidine-1-carbothioamide, C16H26N2S
  49. The crystal structure of 1-phenyl-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindolin-2-yl)-5-(thiophen-2-yl)-1H-pyrazole-3-carboxamide-dimethylformamide (1/1) C22H10Br4N4O3S
  50. The crystal structure of benzeneseleninic acid anhydride, C12H10O3Se2
  51. The crystal structure of diphenyalmine hydrochloride antimony trichloride co-crystallizate, C12H12Cl4NSb – Localization of hydrogen atoms
  52. The crystal structure of para-nitrobenzylbromide, C7H6BrNO2 – A second polymorph and correction of 3D coordinates
  53. Crystal structure of catena-poly[(5H-pyrrolo[3,2-b:4,5-b′]dipyridine-κ2N,N′)-(μ4-hexaoxidodivanadato)dizinc(II)],C10H9N3O6V2Zn
  54. Crystal structure of N,N′-(2-hydroxypropane-1,3-diyl)bis(pyridine-2-aldimine)-κ5N,N′,N′′,N′′′,O]-tris(nitrato-κ2O,O′) cerium(III), C15H16CeN7O10
  55. Synthesis and crystal structure of oktakis(dimethylsulphoxide-κ1O)gadolinium(III) [tetrabromido-μ2-bromido-μ2-sulfido-di-μ3-sulfido-μ4-sulfido-tetracopper(I)-tungsten(VI)], C16H48O8S12Br5Cu4GdW
  56. Crystal structure of {tris((1H-benzo[d]imidazol-2- yl)methyl)amine-κ4N,N′,N′′,N′′′}-(succinato-κ2O,O′)nickel(II) – methanol (1/4), C32H41N7NiO8
  57. Crystal structure of catena-poly[trans-tetraaqua(μ2-1,1′-(biphenyl-4,4′-diyl)bis(1H-imidazol)-k2N:N′)cobalt(II)] dinitrate – 1,1′-(biphenyl-4,4′-diyl)bis(1H-imidazol) – water (1/3/2), C72H68CoN18O12
  58. Crystal structure of bis(μ2-2-oxido-2-phenylacetate-κ3O:O,O′)-bis(1-isopropoxy-2-oxo-2-phenylethan-1-olato-κ2O,O′)-bis(propan-2-olato-κ1O)dititanium(IV), C44H52O14Ti2
  59. The crystal structure of 5-carboxy-2-(hydroxymethyl)-1H-imidazol-3-ium-4-carboxylate, C6H8N2O6
  60. The crystal structure of 2,6-dibromo-4-fluoroaniline, C6H4Br2FN
  61. The crystal structure of 4-chloro-N-(2-phenoxyphenyl)benzamide, C19H14ClNO2
  62. The crystal structure of 2-methyl-β-naphthothiazole, C12H9NS
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