Crystallography Open Database

Information card for entry 8104747

Preview

Coordinates	8104747.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H82 Cl2 N8 Ni2 O15
Calculated formula	C36 H82 Cl2 N8 Ni2 O15
SMILES	C1C[NH]2[C@@H](C)CC(C)(C)[NH]3CC[NH]4[C@@H](C)CC(C)(C)[NH]1[Ni]1234OC(CCC(=O)O[Ni]234([NH]5C(C[C@@H](C)[NH]4CC[NH]3C(C[C@@H](C)[NH]2CC5)(C)C)(C)C)[OH2])=[O]1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O
Title of publication	Crystal structure of [(μ2-succinato κ3 O,O′:O′′)-bis-(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane)]dinickel(II)] diperchlorate, dihydrate C36H82Cl2N8Ni2O15
Authors of publication	Li, Wen-Yi; Ou, Guang-Chuan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	3
Pages of publication	491 - 493
a	17.657 ± 0.003 Å
b	16.047 ± 0.003 Å
c	18.346 ± 0.003 Å
α	90°
β	109.062 ± 0.004°
γ	90°
Cell volume	4913.2 ± 1.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0939
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.1445
Weighted residual factors for all reflections included in the refinement	0.1664
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
273658 (current)	2022-03-11	cif/ Adding structures of 8104747 via cif-deposit CGI script.	8104747.cif