Crystallography Open Database

Information card for entry 7208405

7208404 << 7208405 >> 7208406

Preview

Coordinates	7208405.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H40 Mo2 N4 O17
Calculated formula	C22 H40 Mo2 N4 O17
SMILES	C1(=O)C[N]23CC(=O)O[Mo]453([Mo]36([N](CC2)(CC(=O)O6)CC[N]3(CC(=O)O)CC(=O)O)(O4)(O5)=O)(=O)O1.C(C)[N+](CC)(CC)CC.O.O.O
Title of publication	Countercation-directed chiral resolution of [Mo2O4(H2dtpa)]−, syntheses, crystal structures and CD spectra of (λ)-[NEt4][Mo2O4(H2dtpa)] and (δ)-Na[Mo2O4(H2dtpa)]
Authors of publication	Li, Fengcai; Xu, Li
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	16
Pages of publication	5174
a	8.922 ± 0.004 Å
b	13.157 ± 0.006 Å
c	13.644 ± 0.006 Å
α	90°
β	92.214 ± 0.008°
γ	90°
Cell volume	1600.4 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0307
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0804
Weighted residual factors for all reflections included in the refinement	0.0812
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7208405.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208405.cif
64267	2012-08-11	cif/ Adding structures of 7208405, 7208406 via cif-deposit CGI script.	7208405.cif