Crystallography Open Database

Information card for entry 4506987

Preview

Coordinates	4506987.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H20 B4 Cl8 F16 N2 Ni2 O2
Calculated formula	C35.5 H27 B3 Cl3 F12 N12 Ni O1.75
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	14.6131 ± 0.0004 Å
b	14.6131 ± 0.0004 Å
c	68.83 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	12729 ± 0.6 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	8
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.1782
Residual factor for significantly intense reflections	0.1302
Weighted residual factors for significantly intense reflections	0.282
Weighted residual factors for all reflections included in the refinement	0.2859
Goodness-of-fit parameter for all reflections included in the refinement	7.396
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.	4506987.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506987.cif
71914	2013-01-21	cif/ Adding structures of 4506987 via cif-deposit CGI script.	4506987.cif