Crystallography Open Database

Information card for entry 4112983

Preview

Coordinates	4112983.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 Cl6 Cu2 F42 N6 O
Calculated formula	C69 Cl6 Cu2 F42 N6 O
Title of publication	Biscopper Complexes of meso-Aryl-Substituted Hexaphyrin: Gable Structures and Varying Antiferromagnetic Coupling
Authors of publication	Soji Shimizu; Venkataramanarao G. Anand; Ryuichiro Taniguchi; Ko Furukawa; Tatsuhisa Kato; Toshihiko Yokoyama; Atsuhiro Osuka
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	12280 - 12281
a	22.598 ± 0.01 Å
b	13.063 ± 0.005 Å
c	25.05 ± 0.011 Å
α	90°
β	109.73 ± 0.03°
γ	90°
Cell volume	6961 ± 5 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1132
Residual factor for significantly intense reflections	0.0921
Weighted residual factors for significantly intense reflections	0.2885
Weighted residual factors for all reflections included in the refinement	0.3097
Goodness-of-fit parameter for all reflections included in the refinement	1.269
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178900 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/29.	4112983.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112983.cif
65402	2012-09-05	cif/ Adding structures of 4112983 via cif-deposit CGI script.	4112983.cif