Crystallography Open Database

Information card for entry 4506984

Preview

Coordinates	4506984.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H44 B2 F8 Fe N12 O4
Calculated formula	C42 H36 Fe N12
SMILES	c1cccc2[n]1[Fe]13([n]4ccccc4c4cn(Cc5ccccc5)n[n]14)([n]1ccccc1c1cn(Cc4ccccc4)n[n]31)[n]1c2cn(Cc2ccccc2)n1
Title of publication	Solid-State Self-Assembly of Triazolylpyridine-Based Helicates and Mesocate: Control of the Metal‒Metal Distances
Authors of publication	Stevenson, Kristina A.; Melan, Caroline F. C.; Fleischel, Olivier; Wang, Ruiyao; Petitjean, Anne
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	11
Pages of publication	5169
a	14.7134 ± 0.0002 Å
b	14.7134 ± 0.0002 Å
c	37.5243 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	7035.08 ± 0.16 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	7
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.041
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.1055
Weighted residual factors for all reflections included in the refinement	0.1078
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
179605 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/69.	4506984.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506984.cif
71911	2013-01-21	cif/ Adding structures of 4506984 via cif-deposit CGI script.	4506984.cif