Crystallography Open Database

Information card for entry 4312302

Preview

Coordinates	4312302.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H89 Cu4 N11 O45 P2
Calculated formula	C60 H46 Cu4 N11 O45 P2
SMILES	[Cu]123([n]4cccc5ccc6ccc[n]3c6c45)[OH][Cu]34([n]5cccc6ccc7ccc[n]4c7c56)[O]=[P@@]4(O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)[O]1[Cu]1([OH2])([O]=[P@@](O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)(O2)[O]3[Cu]2([OH2])(O4)[n]3cccc4ccc5ccc[n]2c5c34)[n]2cccc3ccc4ccc[n]1c4c23.O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Tetranuclear Copper(II) Complex with Glucose-1-phosphate and Its Phosphate Ester Exchange with ATP
Authors of publication	Merii Kato; Tomoaki Tanase
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	8 - 10
a	15.4537 ± 0.0011 Å
b	31.618 ± 0.002 Å
c	16.6979 ± 0.0011 Å
α	90°
β	101.66 ± 0.003°
γ	90°
Cell volume	7990.5 ± 0.9 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0686
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1241
Weighted residual factors for all reflections included in the refinement	0.1357
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
288183 (current)	2023-12-08	cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name.	4312302.cif
179162	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/23.	4312302.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312302.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312302.cif
3874	2010-12-04	../uploads/cif-deposit/cod/cif Adding structures of 4312302 via cif-deposit CGI script.	4312302.cif