Crystallography Open Database

Information card for entry 2311915

2311914 << 2311915 >> 2311916

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Coordinates	2311915.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis[bis(2,6-diisopropylphenyl)phosphato-κ<i>O</i>]chloridotetrakis(methanol-κ<i>O</i>)neodymium methanol disolvate
Formula	C54 H92 Cl Nd O14 P2
Calculated formula	C54 H92 Cl Nd O14 P2
SMILES	c1(c(cccc1C(C)C)C(C)C)OP(=O)(O[Nd]([OH]C)([OH]C)(Cl)([OH]C)([OH]C)OP(=O)(Oc1c(C(C)C)cccc1C(C)C)Oc1c(C(C)C)cccc1C(C)C)Oc1c(cccc1C(C)C)C(C)C.OC.CO
Title of publication	Isomorphous rare-earth bis[bis(2,6-diisopropylphenyl)phosphate] complexes and their self-assembly into two-dimensional frameworks by intramolecular hydrogen bonds.
Authors of publication	Minyaev, Mikhail E.; Nifant'ev, Ilya E.; Tavtorkin, Alexander N.; Korchagina, Sof'ya A.; Zeynalova, Shadana Sh; Ananyev, Ivan V.; Churakov, Andrei V.
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2017
Journal volume	73
Journal issue	Pt 10
Pages of publication	820 - 827
a	16.9491 ± 0.0005 Å
b	12.3954 ± 0.0004 Å
c	30.5023 ± 0.0009 Å
α	90°
β	105.11 ± 0.0004°
γ	90°
Cell volume	6186.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0403
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0845
Weighted residual factors for all reflections included in the refinement	0.0875
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
246166 (current)	2019-12-26	cif/ Adding structures of 2311915, 2311916, 2311917, 2311918 via cif-deposit CGI script.	2311915.cif