Crystallography Open Database

Information card for entry 7004207

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Coordinates	7004207.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H41 N15 Ni2 O4
Calculated formula	C34 H41 N15 Ni2 O4
Title of publication	Targeted self-assembly and quantum Monte Carlo magnetic study of an alternating nickel(ii) 1D coordination polymer composed of highly preorganized binuclear tectons
Authors of publication	Nie, Feng-Mei; Demeshko, Serhiy; Fuchs, Sebastian; Dechert, Sebastian; Pruschke, Thomas; Meyer, Franc
Journal of publication	Dalton Transactions
Year of publication	2008
Journal issue	30
Pages of publication	3971 - 3977
a	13.0038 ± 0.0004 Å
b	16.9448 ± 0.0006 Å
c	32.4543 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	7151.2 ± 0.4 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0553
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.1018
Weighted residual factors for all reflections included in the refinement	0.1074
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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