Crystallography Open Database

Information card for entry 4500733

Preview

Coordinates	4500733.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C93 H125 F6 N21 Ni3 O16
Calculated formula	C93 H125 F6 N21 Ni3 O16
Title of publication	Unprecedented Tuning of Structures and Gas Sorption Properties of Two 2D Nickel Metal−Organic Frameworks via Altering the Positions of Fluorine Atoms in Azamacrocyclic Ligands
Authors of publication	Meng, Xian-Rui; Zhong, Di-Chang; Jiang, Long; Li, Huan-Yong; Lu, Tong-Bu
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	5
Pages of publication	2020
a	16.5659 ± 0.0006 Å
b	17.3791 ± 0.0005 Å
c	18.8432 ± 0.0006 Å
α	112.489 ± 0.003°
β	92.471 ± 0.003°
γ	102.115 ± 0.003°
Cell volume	4854.8 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0496
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1181
Weighted residual factors for all reflections included in the refinement	0.1221
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179538 (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 4/50/07.	4500733.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500733.cif
34613	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500732, 4500733 via cif-deposit CGI script.	4500733.cif