Crystallography Open Database

Information card for entry 4333595

Preview

Coordinates	4333595.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H84 Cu F3 N4 O3 P2 S Ti3
Calculated formula	C56 H70 Cu F3 N4 O3 P2 S Ti3
SMILES	C([P](c1ccccc1)(c1ccccc1)[Cu]12345[NH]6[Ti]789%10%113([c]3([c]7([c]8([c]9([c]%103C)C)C)C)C)N3[Ti]789%1046([c]4([c]7([c]8([c]9([c]%104C)C)C)C)C)[NH]2[Ti]246753([c]3([c]2([c]4([c]6([c]73C)C)C)C)C)[NH]1%11)[P](c1ccccc1)c1ccccc1.C(F)(F)(F)S(=O)(=O)[O-]
Title of publication	Copper(I) and Silver(I) Complexes Supported by the Tridentate [{Ti(η5-C5Me5)(μ-NH)}3(μ3-N)] Metalloligand
Authors of publication	Avelino Martín; Noelia Martínez-Espada; Miguel Mena; Adrián Pérez-Redondo; Carlos Yélamos
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	918 - 930
a	11.416 ± 0.002 Å
b	14.482 ± 0.003 Å
c	19.792 ± 0.003 Å
α	88.821 ± 0.013°
β	88.812 ± 0.014°
γ	77.808 ± 0.015°
Cell volume	3197.2 ± 1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1059
Residual factor for significantly intense reflections	0.0731
Weighted residual factors for significantly intense reflections	0.2203
Weighted residual factors for all reflections included in the refinement	0.2446
Goodness-of-fit parameter for all reflections included in the refinement	1.111
Diffraction radiation probe	x-ray
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
179438 (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 4/33/35.	4333595.cif
99390	2014-01-31	cif/ Adding structures of 4333595 via cif-deposit CGI script.	4333595.cif