Crystallography Open Database

Information card for entry 4347968

Preview

Coordinates	4347968.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 Cu N10 O6
Calculated formula	C12 H16 Cu N10 O6
SMILES	[Cu]([n]1c[nH]cc1)([n]1c[nH]cc1)([n]1c[nH]cc1)[n]1c[nH]cc1.N(=O)(=O)[O-].N(=O)(=O)[O-]
Title of publication	Mixed-Metal Zeolitic Imidazolate Frameworks and their Selective Capture of Wet Carbon Dioxide over Methane.
Authors of publication	Nguyen, Nhung T. T.; Lo, Tien N. H.; Kim, Jaheon; Nguyen, Huong T. D.; Le, Toan B.; Cordova, Kyle E.; Furukawa, Hiroyasu
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	12
Pages of publication	6201 - 6207
a	13.62 ± 0.003 Å
b	9.7851 ± 0.0019 Å
c	13.282 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1770.1 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0234
Residual factor for significantly intense reflections	0.0224
Weighted residual factors for significantly intense reflections	0.057
Weighted residual factors for all reflections included in the refinement	0.0583
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
232597 (current)	2019-11-23	cif/ Adding structures of 4347968 via cif-deposit CGI script.	4347968.cif