Crystallography Open Database

Information card for entry 4313272

Preview

Coordinates	4313272.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Ni3(btc)2(py)6(R-phenylethanediol)3
Formula	C60 H18 N6 Ni3 O18
Calculated formula	C60 H18 N6 Ni3 O18
Title of publication	Chiral Direction and Interconnection of Helical Three-Connected Networks in Metal-Organic Frameworks
Authors of publication	T. J. Prior; M. J. Rosseinsky
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	1564 - 1575
a	28.718 ± 0.002 Å
b	28.718 ± 0.002 Å
c	28.718 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	23684 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	214
Hermann-Mauguin space group symbol	I 41 3 2
Hall space group symbol	I 4bd 2c 3
Residual factor for all reflections	0.1397
Residual factor for significantly intense reflections	0.0998
Weighted residual factors for significantly intense reflections	0.284
Weighted residual factors for all reflections included in the refinement	0.3065
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
179188 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/32.	4313272.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4313272.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4313272.cif
6341	2011-01-11	../uploads/cif-deposit/cod/cif Adding structures of 4313272 via cif-deposit CGI script.	4313272.cif