Crystallography Open Database

Information card for entry 4123339

Preview

Coordinates	4123339.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H30 N6 Ni3 O13
Calculated formula	C54 H30 N6 Ni3 O13
Title of publication	Pore space partition by symmetry-matching regulated ligand insertion and dramatic tuning on carbon dioxide uptake.
Authors of publication	Zhao, Xiang; Bu, Xianhui; Zhai, Quan-Guo; Tran, Huy; Feng, Pingyun
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	4
Pages of publication	1396 - 1399
a	16.6706 ± 0.0002 Å
b	16.6706 ± 0.0002 Å
c	20.9026 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	5030.76 ± 0.13 Å³
Cell temperature	174 ± 2 K
Ambient diffraction temperature	174 ± 2 K
Number of distinct elements	5
Space group number	163
Hermann-Mauguin space group symbol	P -3 1 c
Hall space group symbol	-P 3 2c
Residual factor for all reflections	0.0497
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0885
Weighted residual factors for all reflections included in the refinement	0.0929
Goodness-of-fit parameter for all reflections included in the refinement	0.941
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4123339.cif
132868	2015-03-04	cif/ Updating files of 4123335, 4123336, 4123337, 4123338, 4123339, 4123340, 4123341 Original log message: Adding full bibliography for 4123335--4123341.cif.	4123339.cif
130544	2015-02-04	cif/ Adding structures of 4123335, 4123336, 4123337, 4123338, 4123339, 4123340, 4123341 via cif-deposit CGI script.	4123339.cif