Crystallography Open Database

Information card for entry 7116869

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Coordinates	7116869.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H26 Lu N5 O13
Calculated formula	C28 H26 Lu N5 O13
Title of publication	Origin of SMM behaviour in an asymmetric Er(III) Schiff base complex: a combined experimental and theoretical study
Authors of publication	Das, Chinmoy; Upadhyay, Apoorva; Vaidya, Shefali; Singh, Saurabh Kumar; Rajaraman, Gopalan; Shanmugam, Maheswaran
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2015
Journal volume	51
Journal issue	28
Pages of publication	6137 - 6140
a	17.439 ± 0.003 Å
b	54.451 ± 0.011 Å
c	9.5702 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	9088 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	41
Hermann-Mauguin space group symbol	A b a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.0777
Weighted residual factors for all reflections included in the refinement	0.0807
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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