Crystallography Open Database

Information card for entry 7115016

Preview

Coordinates	7115016.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H80 Cu4.12 N10 O21
Calculated formula	C56 H64 Cu4.12 N10.012 O16.006
Title of publication	Site-selectivity in a heterotetranuclear macrocyclic complex
Authors of publication	Cromie, Sarah; McKee, Vickie; Launay, Frédéric
Journal of publication	Chemical Communications
Year of publication	2001
Journal issue	19
Pages of publication	1918
a	11.2527 ± 0.0007 Å
b	13.2136 ± 0.0008 Å
c	13.8116 ± 0.0009 Å
α	104.974 ± 0.001°
β	100.755 ± 0.001°
γ	111.187 ± 0.001°
Cell volume	1758.16 ± 0.19 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0746
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1518
Weighted residual factors for all reflections included in the refinement	0.1581
Goodness-of-fit parameter for all reflections included in the refinement	0.951
Diffraction radiation wavelength	0.689 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180264 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/50.	7115016.cif
118481	2014-06-30	cif/ Adding structures of 7115016, 7115017 via cif-deposit CGI script.	7115016.cif