Crystallography Open Database

Information card for entry 4349385

Preview

Coordinates	4349385.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N,N'-bis(2-pyridylmethyl)-trans-1,2-diaminocyclohexane-N,N'-diacetato- lanthanum(III) hexafluorophosphate hydrate
Formula	C44 H60 F12 La1.22 N8 Na2.34 O12 P2
Calculated formula	C44 H60 F12 La1.22 N8 Na2.3048 O12 P2
Title of publication	Metal Ion Complexes of N,N'-Bis(2-Pyridylmethyl)-trans-1,2-Diaminocyclohexane-N,N'-Diacetic Acid, H<sub>2</sub>bpcd: Lanthanide(III)-bpcd<sup>2-</sup> Cationic Complexes.
Authors of publication	McLauchlan, Craig C.; Florián, Jan; Kissel, Daniel S.; Herlinger, Albert W.
Journal of publication	Inorganic chemistry
Year of publication	2017
Journal volume	56
Journal issue	6
Pages of publication	3556 - 3567
a	11.3362 ± 0.0004 Å
b	17.7054 ± 0.0006 Å
c	15.0548 ± 0.0005 Å
α	90°
β	110.619 ± 0.002°
γ	90°
Cell volume	2828.12 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0777
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1574
Weighted residual factors for all reflections included in the refinement	0.1677
Goodness-of-fit parameter for all reflections included in the refinement	1.224
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
233914 (current)	2019-11-23	cif/ Adding structures of 4349385 via cif-deposit CGI script.	4349385.cif