Crystallography Open Database

Information card for entry 4312455

Preview

Coordinates	4312455.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H64 Cl4 Cu2 N10 O18
Calculated formula	C44 H60.45 Cl4 Cu2 N10 O18
Title of publication	Copper Hydroperoxo Species Activated by Hydrogen-Bonding Interaction with Its Distal Oxygen
Authors of publication	Syuhei Yamaguchi; Shigenori Nagatomo; Teizo Kitagawa; Yasuhiro Funahashi; Tomohiro Ozawa; Koichiro Jitsukawa; Hideki Masuda
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	6968 - 6970
a	20.15 ± 0.0004 Å
b	11.63 ± 0.0005 Å
c	23.91 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	5603.2 ± 0.3 Å³
Cell temperature	173.2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for all reflections included in the refinement	0.1383
Goodness-of-fit parameter for all reflections included in the refinement	1.599
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
193981 (current)	2017-03-05	cod/ (antanas@kurmis) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5006). The correction was mainly focused on removing misspelt versions of the '_geom_*' data items.	4312455.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4312455.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312455.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312455.cif
5468	2011-01-04	../uploads/cif-deposit/cod/cif Adding structures of 4312455 via cif-deposit CGI script.	4312455.cif