Crystallography Open Database

Information card for entry 7021698

Preview

Coordinates	7021698.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C87 H72 Cl3 Cu3 N12 O12
Calculated formula	C87 H72 Cl2.98 Cu3 N12 O11.94
Title of publication	Resolution and characterization of helicate dimer and trimer complexes of 1,3-bis(9-methyl-1,10-phenanthrolin-2-yl)propane with copper(i).
Authors of publication	Lemus, Luis; Guerrero, Juan; Costamagna, Juan; Lorca, Romina; Jara, Danilo H.; Ferraudi, Guillermo; Oliver, Allen; Lappin, A. Graham
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	32
Pages of publication	11426 - 11435
a	16.97 ± 0.0005 Å
b	16.97 ± 0.0005 Å
c	17.6573 ± 0.0006 Å
α	90°
β	90°
γ	120°
Cell volume	4403.7 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	163
Hermann-Mauguin space group symbol	P -3 1 c
Hall space group symbol	-P 3 2c
Residual factor for all reflections	0.0716
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for significantly intense reflections	0.2195
Weighted residual factors for all reflections included in the refinement	0.2302
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179921 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/16.	7021698.cif
87658	2013-08-27	cif/ Adding structures of 7021696, 7021697, 7021698, 7021699 via cif-deposit CGI script.	7021698.cif