Triclinic modification of diaqua-bis-(5-carb-oxy-1H-imidazole-4-carboxyl- ato-k2N 3,O 4)iron(II)

Eriko Ohshima; Kazuki Yoshida; Kazumasa Sugiyama; Hidehiro Uekusa

doi:10.1107/S1600536812031753

Triclinic modification of diaqua-bis-(5-carb-oxy-1H-imidazole-4-carboxyl- ato-k²N ³,O ⁴)iron(II)

Eriko Ohshima, Kazuki Yoshida, Kazumasa Sugiyama, Hidehiro Uekusa

Materials Development Division

Research output: Contribution to journal › Article › peer-review

2 Citations (Scopus)

Abstract

The title compound, [Fe(C₅H₃N₂O ₄)₂(H₂O)2], is a triclinic modification of a monoclinic form recently reported by Du et al. [Acta Cryst. (2011), E67, m997]. The Fe^II ion lies at an inversion center and is coordinated by two N and two O atoms from two 5-carb-oxy-1H-imidazole-4-carboxyl-ate ligands in trans positions, together with two water mol-ecules, completing a slightly distorted octahedral coordination. Inter-molecular N-H⋯O hydrogen bonding between the N-H group of the imidazole ring and the deprotonated carboxyl-ate group builds a chain of 5-carb-oxy-1H-imidazole-4-carboxyl-ate anions along the [101] direction. The water molecules form intermolecular hydrogen bonds to O-C and O=C sites of the carboxylate group in adjacent layers.

Original language	English
Pages (from-to)	m1093-m1094
Journal	Acta Crystallographica Section E: Structure Reports Online
Volume	68
Issue number	8
DOIs	https://doi.org/10.1107/S1600536812031753
Publication status	Published - 2012 Aug

Keywords

R factor = 0.041
T = 298 K
data-to-parameter ratio = 13.7
mean σ(C-C) = 0.004 Å
single-crystal X-ray study
wR factor = 0.075

ASJC Scopus subject areas

Chemistry(all)
Materials Science(all)
Condensed Matter Physics

Access to Document

10.1107/S1600536812031753

Cite this

@article{a64e58b043f84104899d596a70442436,

title = "Triclinic modification of diaqua-bis-(5-carb-oxy-1H-imidazole-4-carboxyl- ato-k2N 3,O 4)iron(II)",

abstract = "The title compound, [Fe(C5H3N2O 4)2(H2O)2], is a triclinic modification of a monoclinic form recently reported by Du et al. [Acta Cryst. (2011), E67, m997]. The FeII ion lies at an inversion center and is coordinated by two N and two O atoms from two 5-carb-oxy-1H-imidazole-4-carboxyl-ate ligands in trans positions, together with two water mol-ecules, completing a slightly distorted octahedral coordination. Inter-molecular N-H⋯O hydrogen bonding between the N-H group of the imidazole ring and the deprotonated carboxyl-ate group builds a chain of 5-carb-oxy-1H-imidazole-4-carboxyl-ate anions along the [101] direction. The water molecules form intermolecular hydrogen bonds to O-C and O=C sites of the carboxylate group in adjacent layers.",

keywords = "R factor = 0.041, T = 298 K, data-to-parameter ratio = 13.7, mean σ(C-C) = 0.004 {\AA}, single-crystal X-ray study, wR factor = 0.075",

author = "Eriko Ohshima and Kazuki Yoshida and Kazumasa Sugiyama and Hidehiro Uekusa",

year = "2012",

month = aug,

doi = "10.1107/S1600536812031753",

language = "English",

volume = "68",

pages = "m1093--m1094",

journal = "Acta Crystallographica Section E: Structure Reports Online",

issn = "1600-5368",

publisher = "International Union of Crystallography",

number = "8",

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T1 - Triclinic modification of diaqua-bis-(5-carb-oxy-1H-imidazole-4-carboxyl- ato-k2N 3,O 4)iron(II)

AU - Ohshima, Eriko

AU - Yoshida, Kazuki

AU - Sugiyama, Kazumasa

AU - Uekusa, Hidehiro

PY - 2012/8

Y1 - 2012/8

N2 - The title compound, [Fe(C5H3N2O 4)2(H2O)2], is a triclinic modification of a monoclinic form recently reported by Du et al. [Acta Cryst. (2011), E67, m997]. The FeII ion lies at an inversion center and is coordinated by two N and two O atoms from two 5-carb-oxy-1H-imidazole-4-carboxyl-ate ligands in trans positions, together with two water mol-ecules, completing a slightly distorted octahedral coordination. Inter-molecular N-H⋯O hydrogen bonding between the N-H group of the imidazole ring and the deprotonated carboxyl-ate group builds a chain of 5-carb-oxy-1H-imidazole-4-carboxyl-ate anions along the [101] direction. The water molecules form intermolecular hydrogen bonds to O-C and O=C sites of the carboxylate group in adjacent layers.

AB - The title compound, [Fe(C5H3N2O 4)2(H2O)2], is a triclinic modification of a monoclinic form recently reported by Du et al. [Acta Cryst. (2011), E67, m997]. The FeII ion lies at an inversion center and is coordinated by two N and two O atoms from two 5-carb-oxy-1H-imidazole-4-carboxyl-ate ligands in trans positions, together with two water mol-ecules, completing a slightly distorted octahedral coordination. Inter-molecular N-H⋯O hydrogen bonding between the N-H group of the imidazole ring and the deprotonated carboxyl-ate group builds a chain of 5-carb-oxy-1H-imidazole-4-carboxyl-ate anions along the [101] direction. The water molecules form intermolecular hydrogen bonds to O-C and O=C sites of the carboxylate group in adjacent layers.

KW - R factor = 0.041

KW - T = 298 K

KW - data-to-parameter ratio = 13.7

KW - mean σ(C-C) = 0.004 Å

KW - single-crystal X-ray study

KW - wR factor = 0.075

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