Crystallography Open Database

Information card for entry 2232057

2232056 << 2232057 >> 2232058

Preview

Coordinates	2232057.cif
Structure factors	2232057.hkl
Original IUCr paper	HTML

Structure parameters

Common name	Poly{bis-2-[(1<i>H</i>-1,2,4-triazol-1-yl) methyl]-1<i>H</i>-imidazole-4,5-dicarboxylato iron(II)}
Chemical name	<i>catena</i>-Poly[iron(II)-bis{μ-5-carboxy-2-[(1<i>H</i>-1,2,4-triazol-1- yl)methyl]-1<i>H</i>-imidazole-4-carboxylato}]
Formula	C16 H12 Fe N10 O8
Calculated formula	C16 H12 Fe N10 O8
SMILES	[Fe]123(OC(=O)c4[n]3c([nH]c4C(=O)O)Cn3nc[n](c3)[Fe]3[n]4c([nH]c(c4C(=O)O3)C(=O)O)Cn3nc[n]2c3)(OC(=O)c2[n]1c([nH]c2C(=O)O)Cn1ncnc1)[n]1cnn(c1)Cc1nc(C(=O)[O-])c([nH]1)C(=O)O
Title of publication	<i>catena</i>-Poly[iron(II)-bis{μ-5-carboxy-2-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]-1<i>H</i>-imidazole-4-carboxylato}]
Authors of publication	Tong, Yan; Wang, Hui-Jie
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	10
Pages of publication	m1462 - m1463
a	7.179 ± 0.0014 Å
b	13.49 ± 0.003 Å
c	10.129 ± 0.002 Å
α	90°
β	99.11 ± 0.03°
γ	90°
Cell volume	968.6 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.028
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0726
Weighted residual factors for all reflections included in the refinement	0.0734
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181242 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/20.	2232057.cif 2232057.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2232057.cif 2232057.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2232057.cif 2232057.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2232057.cif 2232057.hkl
29951	2011-11-08	hkl/ Adding the most recent Fobs data from the IUCr journals.	2232057.cif 2232057.hkl
29350	2011-11-02	../uploads/cif-deposit/cod/cif Adding structures of 2232057 via cif-deposit CGI script.	2232057.cif