Crystallography Open Database

Information card for entry 4321381

Preview

Coordinates	4321381.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H34 Cl2 Cu2 N6 O11
Calculated formula	C16 H31 Cl2 Cu2 N6 O11
SMILES	[Cu]1234[O]5[Cu]67(O1)[N](Cc1c5c(ccc1)C[N]2(CC[NH2]3)CC[NH2]4)(CC[NH2]6)CC[NH2]7.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
Title of publication	Synthesis of a Flexible Ligand for Assembling Two Metal Ions in Close Proximity. Crystal Structures of Binuclear Nickel and Copper Complexes
Authors of publication	Paolo Dapporto; Mauro Formica; Vieri Fusi; Mauro Micheloni; Paola Paoli; Roberto Pontellini; Patrizia Rossi
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	4663 - 4665
a	14.368 ± 0.001 Å
b	14.099 ± 0.001 Å
c	26.116 ± 0.003 Å
α	90°
β	97.009 ± 0.008°
γ	90°
Cell volume	5250.9 ± 0.8 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0598
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.1505
Weighted residual factors for all reflections included in the refinement	0.1549
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179316 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/13.	4321381.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	4321381.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321381.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321381.cif
18751	2011-05-04	../uploads/cif-deposit/cod/cif Adding structures of 4321381 via cif-deposit CGI script.	4321381.cif