Crystallography Open Database

Information card for entry 2023283

2023282 << 2023283 >> 2023284

Preview

Coordinates	2023283.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(Nitrato-κ^2^<i>O</i>,<i>O</i>')(1,4,7,10-tetraazacyclododecane-κ^4^<i>N</i>)nickel(II) nitrate
Formula	C8 H20 N6 Ni O6
Calculated formula	C8 H20 N6 Ni O6
SMILES	[Ni]1234(ON(=O)=[O]1)[NH]1CC[NH]4CC[NH]3CC[NH]2CC1.O=N(=O)[O-]
Title of publication	Crystal structure and Hirshfeld surface analysis of (nitrato-κ2 O,O′)(1,4,7,10-tetraazacyclododecane-κ4 N)nickel(II) nitrate
Authors of publication	Reibenspies, Joseph; Small, Nadia; Bhuvanesh, Nattamai; Chiarella, Gina; Salazar, Vivian; Pery, Bréayshia; Smith, Rukiyah; Toole, Deja; Hewage, Shamika; Fernando, Harschica; Reinheimer, Eric
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	11
Pages of publication	1157 - 1160
a	8.7321 ± 0.0005 Å
b	15.2444 ± 0.0009 Å
c	10.8545 ± 0.0006 Å
α	90°
β	94.973 ± 0.005°
γ	90°
Cell volume	1439.46 ± 0.14 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0534
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0903
Weighted residual factors for all reflections included in the refinement	0.1044
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
296778 (current)	2024-12-07	cif/ Updating files of 2023283 Original log message: Adding full bibliography for 2023283.cif.	2023283.cif
295460	2024-10-12	cif/ Adding structures of 2023283 via cif-deposit CGI script.	2023283.cif