Crystallography Open Database

Information card for entry 4511261

Preview

Coordinates	4511261.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Fe-BTC-NMF
Formula	C6 H7 Fe N O5
Calculated formula	C6 H7 Fe N O5
Title of publication	A Distinctive PdCl2-Mediated Transformation of Fe-Based Metallogels into Metal‒Organic Frameworks
Authors of publication	Aiyappa, Harshitha Barike; Saha, Subhadeep; Garai, Bikash; Thote, Jayshri; Kurungot, Sreekumar; Banerjee, Rahul
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	7
Pages of publication	3434
a	14.0339 ± 0.0006 Å
b	14.0339 ± 0.0006 Å
c	21.2738 ± 0.001 Å
α	90°
β	90°
γ	120°
Cell volume	3628.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3
Hall space group symbol	-R 3
Residual factor for all reflections	0.0478
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.115
Weighted residual factors for all reflections included in the refinement	0.1363
Goodness-of-fit parameter for all reflections included in the refinement	0.93
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179659 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/12.	4511261.cif
119052	2014-07-05	cif/ Updating files of 4511261, 4511262 Original log message: Adding full bibliography for 4511261--4511262.cif.	4511261.cif
115599	2014-06-05	cif/ Adding structures of 4511261, 4511262 via cif-deposit CGI script.	4511261.cif