Crystallography Open Database

Information card for entry 4340176

Preview

Coordinates	4340176.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H78 Cl16 Cu2 N9 O19 P
Calculated formula	C76 H62 Cl16 Cu2 N9 O19 P
SMILES	[Cu]123([O]=P(O[Cu]45([O]=C(O1)C1(C)C[C@@]6(C(=O)N(C(=O)[C@@](C)(C6)C1)c1cc(N6C(=O)[C@@]7(C)CC(C(O4)=[O]2)(C)C[C@](C6=O)(C)C7)c(cc1C)C)C)[n]1cccc2ccc4ccc[n]5c4c12)(Oc1ccc(N(=O)=O)cc1)Oc1ccc(N(=O)=O)cc1)[n]1cccc2ccc4ccc[n]3c4c12.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.O=N(=O)[O-].[Cu]123([O]=P(O[Cu]45([O]=C(O1)C1(C)C[C@]6(C(=O)N(C(=O)[C@](C)(C6)C1)c1cc(N6C(=O)[C@]7(C)CC(C(O4)=[O]2)(C)C[C@@](C6=O)(C)C7)c(cc1C)C)C)[n]1cccc2ccc4ccc[n]5c4c12)(Oc1ccc(N(=O)=O)cc1)Oc1ccc(N(=O)=O)cc1)[n]1cccc2ccc4ccc[n]3c4c12.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.ClCCl.O=N(=O)[O-]
Title of publication	Dinuclear copper(II) complexes with {Cu2(mu-hydroxo)bis(mu-carboxylato)}+ cores and their reactions with sugar phosphate esters: A substrate binding model of fructose-1,6-bisphosphatase.
Authors of publication	Kato, Merii; Tanase, Tomoaki; Mikuriya, Masahiro
Journal of publication	Inorganic chemistry
Year of publication	2006
Journal volume	45
Journal issue	7
Pages of publication	2925 - 2941
a	14.401 ± 0.001 Å
b	23.416 ± 0.002 Å
c	27.261 ± 0.003 Å
α	90°
β	98.033 ± 0.005°
γ	90°
Cell volume	9102.6 ± 1.4 Å³
Cell temperature	153.2 K
Number of distinct elements	7
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	0.0914
Weighted residual factors for all reflections included in the refinement	0.1937
Goodness-of-fit parameter for all reflections included in the refinement	2.318
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.	4340176.cif
118658	2014-06-30	cif/ Adding structures of 4340167, 4340168, 4340169, 4340170, 4340171, 4340172, 4340173, 4340174, 4340175, 4340176, 4340177, 4340178, 4340179, 4340180 via cif-deposit CGI script.	4340176.cif