Crystallography Open Database

Information card for entry 4500982

Preview

Coordinates	4500982.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H23 N3 Ni3 O15
Calculated formula	C30 H19 N3 Ni3 O14.99
Title of publication	A Nine-Connected Mixed-Ligand Nickel-Organic Framework and Its Gas Sorption Properties
Authors of publication	Jiang, Guiyuan; Wu, Tao; Zheng, Shou-Tian; Zhao, Xiang; Lin, Qipu; Bu, Xianhui; Feng, Pingyun
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	9
Pages of publication	3713
a	21.6735 ± 0.0005 Å
b	21.6735 ± 0.0005 Å
c	21.6735 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	10180.9 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	217
Hermann-Mauguin space group symbol	I -4 3 m
Hall space group symbol	I -4 2 3
Residual factor for all reflections	0.0587
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1635
Weighted residual factors for all reflections included in the refinement	0.1738
Goodness-of-fit parameter for all reflections included in the refinement	1.137
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
179540 (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 4/50/09.	4500982.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500982.cif
34715	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500982 via cif-deposit CGI script.	4500982.cif