Crystallography Open Database

Information card for entry 1515052

Preview

Coordinates	1515052.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	((PhNCN)YH)2(CH2NAr*)(THF)3
Formula	C83 H115 N5 O3 Y2
Calculated formula	C83 H115 N5 O3 Y2
SMILES	CC(c1cccc(c1N1C(=[N]([Y]231([H][Y]14([H]3)([CH2]2N1c1c(C)cccc1C)([O]1CCCC1)N(C(=[N]4c1c(cccc1C(C)C)C(C)C)c1ccccc1)c1c(cccc1C(C)C)C(C)C)([O]1CCCC1)[O]1CCCC1)c1c(cccc1C(C)C)C(C)C)c1ccccc1)C(C)C)C
Title of publication	Binuclear rare-earth polyhydride complexes bearing both terminal and bridging hydride ligands
Authors of publication	Cheng, Jianhua; Wang, Haiyu; Nishiura, Masayoshi; Hou, Zhaomin
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	7
Pages of publication	2230
a	11.898 ± 0.003 Å
b	23.121 ± 0.006 Å
c	35.564 ± 0.009 Å
α	90°
β	90.028 ± 0.004°
γ	90°
Cell volume	9783 ± 4 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 2 K
Number of distinct elements	5
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	0.0881
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1301
Weighted residual factors for all reflections included in the refinement	0.1407
Goodness-of-fit parameter for all reflections included in the refinement	0.935
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515052.cif
110852	2014-04-20	cif/ Adding structures of 1515049, 1515050, 1515051, 1515052, 1515053, 1515054, 1515055, 1515056 via cif-deposit CGI script.	1515052.cif