Crystallography Open Database

Information card for entry 7221991

7221990 << 7221991 >> 7221992

Preview

Coordinates	7221991.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C162 H98 O58 Zn9
Calculated formula	C162 H71.4 O58 Zn9
Title of publication	Experimental and theoretical investigation of a stable zinc-based metal‒organic framework for CO2removal from syngas
Authors of publication	Zhong, Ruiqin; Liu, Jia; Huang, Xing; Yu, Xiaofeng; Sun, Changyu; Chen, Guangjin; Zou, Ruqiang
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	43
Pages of publication	8221
a	26.0119 ± 0.0001 Å
b	26.0119 ± 0.0001 Å
c	26.0119 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	17600.1 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	213
Hermann-Mauguin space group symbol	P 41 3 2
Hall space group symbol	P 4bd 2ab 3
Residual factor for all reflections	0.1165
Residual factor for significantly intense reflections	0.076
Weighted residual factors for significantly intense reflections	0.2333
Weighted residual factors for all reflections included in the refinement	0.2652
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7221991.cif
171050	2015-12-09	cif/ Updating files of 7221991 Original log message: Adding full bibliography for 7221991.cif.	7221991.cif
154296	2015-09-05	cif/ Adding structures of 7221991 via cif-deposit CGI script.	7221991.cif