Crystallography Open Database

Information card for entry 4506988

Preview

Coordinates	4506988.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C93 H92.5 B4 F16 Fe2 N26.5 O2.5
Calculated formula	C78 H60 B4 F16 Fe2 N24
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	51.649 ± 0.003 Å
b	14.9251 ± 0.0008 Å
c	26.583 ± 0.0015 Å
α	90°
β	108.648 ± 0.003°
γ	90°
Cell volume	19416.1 ± 1.9 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1493
Residual factor for significantly intense reflections	0.089
Weighted residual factors for significantly intense reflections	0.2294
Weighted residual factors for all reflections included in the refinement	0.2585
Goodness-of-fit parameter for all reflections included in the refinement	0.929
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.	4506988.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506988.cif
71915	2013-01-21	cif/ Adding structures of 4506988 via cif-deposit CGI script.	4506988.cif