Crystallography Open Database

Information card for entry 4506516

Preview

Coordinates	4506516.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	cis aquabis(L-isoleucinato-N,O)copper(II)
Formula	C12 H26 Cu N2 O5
Calculated formula	C11.995 H25.988 Cu N2 O5
Title of publication	Modeling Triple Conformational Disorder in a New Crystal Polymorph ofcis-Aquabis(l-isoleucinato)copper(II)
Authors of publication	Marković, Marijana; Milić, Dalibor; Sabolović, Jasmina
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	8
Pages of publication	4116
a	23.2551 ± 0.0014 Å
b	9.4928 ± 0.0004 Å
c	7.5418 ± 0.0004 Å
α	90°
β	107.56 ± 0.006°
γ	90°
Cell volume	1587.32 ± 0.15 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0347
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0785
Weighted residual factors for all reflections included in the refinement	0.0812
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
179601 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/65.	4506516.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506516.cif
66202	2012-09-09	cif/ Adding structures of 4506515, 4506516, 4506517 via cif-deposit CGI script.	4506516.cif