Crystallography Open Database

Information card for entry 4339478

Preview

Coordinates	4339478.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H34 Cl2 N6 O11 Zn
Calculated formula	C26 H34 Cl2 N6 O11 Zn
SMILES	[Zn]123456[n]7c8c(cccc8)[nH]c7C[N]71CC[O]4CC[O]5CC[N]2(CC[O]6CC7)Cc1[nH]c2ccccc2[n]31.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Seven-coordination versus six-coordination in divalent first-row transition-metal complexes derived from 1,10-diaza-15-crown-5.
Authors of publication	Vaiana, Lea; Regueiro-Figueroa, Martín; Mato-Iglesias, Marta; Platas-Iglesias, Carlos; Esteban-Gómez, David; de Blas, Andrés; Rodríguez-Blas, Teresa
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	20
Pages of publication	8271 - 8282
a	11.05 ± 0.003 Å
b	12.046 ± 0.003 Å
c	13.57 ± 0.004 Å
α	94.609 ± 0.006°
β	109.246 ± 0.005°
γ	112.763 ± 0.005°
Cell volume	1527 ± 0.7 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1536
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1242
Weighted residual factors for all reflections included in the refinement	0.1611
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation probe	x-ray
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
179497 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/94.	4339478.cif
117344	2014-06-14	cif/ Adding structures of 4339477, 4339478 via cif-deposit CGI script.	4339478.cif