Crystallography Open Database

Information card for entry 7010170

Preview

Coordinates	7010170.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 Br2 Cl2 Cu N4 Ni O2
Calculated formula	C22 H24 Br2 Cl2 Cu N4 Ni O2
SMILES	Brc1cc2c3[O]4[Cu]56(Cl)[O]7[Ni]84(Cl)[N](Cc3c1)(C)CC[N]8(C)Cc1c7c(cc(Br)c1)C=[N]5CC[N]6=C2
Title of publication	Macrocyclic effect upon site-selective CuIIMII or MIICuII core formation with unsymmetric phenol-based macrocyclic ligands †
Authors of publication	Yonemura, Masami; Usuki, Naoki; Nakamura, Yuuki; Ohba, Masaaki; Ōkawa, Hisashi
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	20
Pages of publication	3624
a	10.839 ± 0.002 Å
b	10.805 ± 0.002 Å
c	21.387 ± 0.006 Å
α	90°
β	91.09 ± 0.02°
γ	90°
Cell volume	2504.3 ± 1 Å³
Cell temperature	296.2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for all reflections included in the refinement	0.0495
Goodness-of-fit parameter for all reflections included in the refinement	1.217
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	No
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.	7010170.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7010170.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7010170.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7010170.cif