Crystallography Open Database

Information card for entry 4506517

Preview

Coordinates	4506517.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	C12 H26 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	22.5755 ± 0.0005 Å
b	9.44266 ± 0.00017 Å
c	7.46733 ± 0.00015 Å
α	90°
β	106.25 ± 0.002°
γ	90°
Cell volume	1528.24 ± 0.06 Å³
Cell temperature	120 ± 1 K
Ambient diffraction temperature	120 ± 1 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	0.033
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0717
Weighted residual factors for all reflections included in the refinement	0.0738
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	4506517.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506517.cif
66202	2012-09-09	cif/ Adding structures of 4506515, 4506516, 4506517 via cif-deposit CGI script.	4506517.cif