Crystallography Open Database

Information card for entry 4105593

Preview

Coordinates	4105593.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H116 B6 F24 N18 O22 Pd3
Calculated formula	C81 H115.99 B6 F24 N18 O22 Pd3
Title of publication	Motion of an Isolated Water Molecule within a Flexible Coordination Cage: Structural Properties and Catalytic Effects of Ionic Palladium(II) Complexes
Authors of publication	Tae Hwan Noh; Eunjung Heo; Kang Hyun Park; Ok-Sang Jung
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	1236 - 1239
a	15.5209 ± 0.0006 Å
b	15.5209 ± 0.0006 Å
c	39.8268 ± 0.0018 Å
α	90°
β	90°
γ	120°
Cell volume	8308.8 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for all reflections	0.0625
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1333
Weighted residual factors for all reflections included in the refinement	0.1466
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4105593.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105593.cif
52352	2012-04-10	../uploads/cif-deposit/cod/cif Adding structures of 4105593 via cif-deposit CGI script.	4105593.cif