Crystallography Open Database

Information card for entry 4337557

Preview

Coordinates	4337557.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H12 N7 O3 Re
Calculated formula	C21 H12 N7 O3 Re
SMILES	[Re]1(C#[O])(C#[O])(C#[O])([n]2c(cccc2)c2[n]1cccc2)n1nc(nn1)c1ccc(cc1)C#N
Title of publication	Proton-induced reversible modulation of the luminescent output of rhenium(I), iridium(III), and ruthenium(II) tetrazolate complexes.
Authors of publication	Werrett, Melissa V.; Muzzioli, Sara; Wright, Phillip J.; Palazzi, Antonio; Raiteri, Paolo; Zacchini, Stefano; Massi, Massimiliano; Stagni, Stefano
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	1
Pages of publication	229 - 243
a	7.83 ± 0.0008 Å
b	31.718 ± 0.009 Å
c	8.1626 ± 0.0017 Å
α	90°
β	91.454 ± 0.015°
γ	90°
Cell volume	2026.5 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0586
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.097
Weighted residual factors for all reflections included in the refinement	0.1013
Goodness-of-fit parameter for all reflections included in the refinement	0.949
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.	4337557.cif
106464	2014-03-15	cif/ Adding structures of 4337557, 4337558, 4337559, 4337560, 4337561, 4337562, 4337563 via cif-deposit CGI script.	4337557.cif