Crystallography Open Database

Information card for entry 2108621

Preview

Structure parameters

Chemical name	Diaqua-bis(pyridine-2-carboxamide-N,O)-nickel(ii) bis(2,6-pyridinedicarboxylato)-nickel(ii) 4.67-hydrate
Formula	C26 H31.34 N6 Ni2 O16.67
Calculated formula	C26 H31.34 N6 Ni2 O16.67
Title of publication	Crystal and molecular structure of [Ni{2-H~2~NC(=O)C~5~H~4~N}~2~(H~2~O)~2~][Ni{2,6-(O~2~C)~2~C~5~H~3~N}~2~]·4.67H~2~O; DFT studies on hydrogen bonding energies in the crystal
Authors of publication	Chahkandi, Mohammad; Keivanloo Shahrestanaki, Abolfazl; Mirzaei, Masoud; Nawaz Tahir, Muhammad; Mague, Joel T.
Journal of publication	Acta Crystallographica Section B
Year of publication	2020
Journal volume	76
Journal issue	4
a	10.1294 ± 0.0007 Å
b	12.2011 ± 0.0009 Å
c	14.243 ± 0.0011 Å
α	82.035 ± 0.004°
β	74.232 ± 0.003°
γ	79.373 ± 0.003°
Cell volume	1657.7 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0612
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1015
Weighted residual factors for all reflections included in the refinement	0.1126
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
254171 (current)	2020-07-10	cif/ hkl/ Adding structures of 2108621 via cif-deposit CGI script.	2108621.cif 2108621.hkl