Crystallography Open Database

Information card for entry 7717674

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Coordinates	7717674.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H32 N6 Ni2 O2 S2
Calculated formula	C21 H28 N6 Ni2 O S2
Title of publication	A sulfur-templated Ni-Ni' coordination polymer that relies on a polarizable nickel nitrosyl hub.
Authors of publication	Jana, Manish; Hall, Michael B.; Darensbourg, Marcetta Y.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2025
Journal volume	54
Journal issue	12
Pages of publication	4927 - 4934
a	12.0943 ± 0.0004 Å
b	9.0239 ± 0.0003 Å
c	12.99 ± 0.0005 Å
α	90°
β	114.259 ± 0.002°
γ	90°
Cell volume	1292.51 ± 0.08 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0502
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1222
Weighted residual factors for all reflections included in the refinement	0.1236
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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