Crystallography Open Database

Information card for entry 7115017

Preview

Coordinates	7115017.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H61 Cu2 N4 Ni4 O21.5
Calculated formula	C41 H45 Cu2 N4 Ni4 O21.5
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	24.1862 ± 0.0014 Å
b	20.1001 ± 0.0012 Å
c	13.9551 ± 0.0008 Å
α	90°
β	93.223 ± 0.001°
γ	90°
Cell volume	6773.5 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0886
Residual factor for significantly intense reflections	0.0741
Weighted residual factors for significantly intense reflections	0.2329
Weighted residual factors for all reflections included in the refinement	0.2459
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.6941 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7115017.cif
118481	2014-06-30	cif/ Adding structures of 7115016, 7115017 via cif-deposit CGI script.	7115017.cif