Crystallography Open Database

Information card for entry 8103119

Preview

Coordinates	8103119.cif

Structure parameters

Chemical name	[[Aqua(1H-imidazol) (μ~3~-5-isonicotinamidoisophthalato-κ^2^O^1^,O^3^-κ^1^N^1^) iron(II)]monohydrate]
Formula	C17 H16 Fe N4 O7
Calculated formula	C17 H16 Fe N4 O7
Title of publication	Crystal structure of aqua(1H-imidazol)-(μ3-5-isonicotinamidoisophthalato-κ2O1,O3-κ1N1)iron(II) monohydrate, Fe(H2O)(C3H4N2)(C14H8N2O5) · H2O
Authors of publication	Man-Sheng Chen; Yi-Fang Deng; Dai-Zhi Kuang; Chun-Hua Zhang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	1
Pages of publication	25
a	7.696 ± 0.005 Å
b	17.961 ± 0.012 Å
c	12.778 ± 0.009 Å
α	90°
β	102.001 ± 0.002°
γ	90°
Cell volume	1728 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0526
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1144
Weighted residual factors for all reflections included in the refinement	0.1183
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8103119.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103119.cif
29067	2011-11-02	../uploads/cif-deposit/cod/cif Adding structures of 8103119 via cif-deposit CGI script.	8103119.cif