Crystallography Open Database

Information card for entry 4324380

Preview

Coordinates	4324380.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C87.25 H86.35 B5 F20 Fe N27.25 O11.8
Calculated formula	C87.25 H78.75 B5 F20 Fe N27.25 O7.5
Title of publication	Self-Assembly of a Metallomacrocycle Templated by Iron(II)
Authors of publication	Feng Li; Jack K. Clegg; David Price; Cameron J. Kepert
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	726 - 728
a	16.2973 ± 0.0012 Å
b	23.7869 ± 0.0018 Å
c	26.1147 ± 0.0019 Å
α	101.079 ± 0.002°
β	90.507 ± 0.003°
γ	96.236 ± 0.003°
Cell volume	9871.6 ± 1.3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1286
Residual factor for significantly intense reflections	0.0955
Weighted residual factors for significantly intense reflections	0.2633
Weighted residual factors for all reflections included in the refinement	0.2908
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	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4324380.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4324380.cif
41087	2012-03-09	../uploads/cif-deposit/cod/cif Adding structures of 4324380 via cif-deposit CGI script.	4324380.cif