Crystallography Open Database

Information card for entry 4319970

4319969 << 4319970 >> 4319971

Preview

Coordinates	4319970.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H54 Br4 Cl2 Cu2 N8 O13
Calculated formula	C45 H54 Br4 Cl2 Cu2 N8 O13
SMILES	Brc1cc2C=[N]3[Cu]45Oc2c(c1)C[NH+](C)CCN(C)Cc1c2O[Cu]67Oc8c(cc(cc8C=[N]7CC[N]6=Cc2cc(Br)c1)Br)C[NH+](C)CCN(C)Cc1c(O4)c(C=[N]5CC3)cc(Br)c1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OC
Title of publication	Tetranuclear Mixed-Metal MII2CuII2 Complexes Derived from a Phenol-Based Macrocyclic Ligand Having Two N(amine)2O2 and Two N(imine)2O2 Metal-Binding Sites
Authors of publication	Yuki Nakamura; Masami Yonemura; Keisuke Arimura; Naoki Usuki; Masaaki Ohba; Hisashi Ōkawa
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	3739 - 3744
a	19.603 ± 0.003 Å
b	13.37 ± 0.002 Å
c	21.072 ± 0.003 Å
α	90°
β	98.87 ± 0.01°
γ	90°
Cell volume	5456.8 ± 1.4 Å³
Cell temperature	296.2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for all reflections included in the refinement	0.0545
Goodness-of-fit parameter for all reflections included in the refinement	1.53
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4319970.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319970.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319970.cif
16775	2011-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4319970 via cif-deposit CGI script.	4319970.cif