Crystallography Open Database

Information card for entry 4506986

Preview

Coordinates	4506986.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H68.5 B4 F16 Fe2 N28.5 O1.5
Calculated formula	C59 H48 B3 F12 Fe2 N27 O1.5
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	13.8629 ± 0.0005 Å
b	17.9032 ± 0.0006 Å
c	17.9445 ± 0.001 Å
α	109.529 ± 0.003°
β	101.269 ± 0.003°
γ	103.509 ± 0.002°
Cell volume	3895.3 ± 0.3 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.0705
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for significantly intense reflections	0.1732
Weighted residual factors for all reflections included in the refinement	0.1815
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
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.	4506986.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506986.cif
71913	2013-01-21	cif/ Adding structures of 4506986 via cif-deposit CGI script.	4506986.cif