Crystallography Open Database

Information card for entry 4320381

4320380 << 4320381 >> 4320382

Preview

Coordinates	4320381.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H70 Cs N25 Ni2 O
Calculated formula	C48 H58 Cs N25 Ni2 O2
SMILES	c1[n]2c(c3n(ccn3)[Ni]342([n]2cc[nH]c2c2n3ccn2)[n]2cc[nH]c2c2nccn42)[nH]c1.O.O.C(CC)[N+](CCC)(CCC)CCC.c1c[nH]c2c3n(ccn3)[Ni]34([n]12)([n]1cc[nH]c1c1n3ccn1)[n]1cc[nH]c1c1n4ccn1.[Cs+]
Title of publication	Cesium(I)-Mediated 3-D Superstructures by One-Pot Self-Organization of Hydrogen-Bonded Nickel Complexes
Authors of publication	Makoto Tadokoro; Takumasa Shiomi; Kiyoshi Isobe; Kazuhiro Nakasuji
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	5476 - 5478
a	25.422 ± 0.006 Å
b	28.228 ± 0.005 Å
c	16.741 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	12014 ± 7 Å³
Cell temperature	296.2 K
Number of distinct elements	6
Space group number	68
Hermann-Mauguin space group symbol	C c c a :2
Hall space group symbol	-C 2a 2ac
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for all reflections included in the refinement	0.0523
Goodness-of-fit parameter for all reflections included in the refinement	1.235
Diffraction radiation wavelength	0.7107 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.	4320381.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4320381.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4320381.cif
17289	2011-04-06	../uploads/cif-deposit/cod/cif Adding structures of 4320381 via cif-deposit CGI script.	4320381.cif