Crystallography Open Database

Information card for entry 4512271

Preview

Coordinates	4512271.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H26 Cu2 K2 O25
Calculated formula	C12 H25.42 Cu2 K2 O25
Title of publication	Structural Variation in Mellitate Complexes of First-Row Transition Metals: What Chance for Design?
Authors of publication	Clegg, William; Holcroft, James M.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	12
Pages of publication	6282
a	19.4561 ± 0.001 Å
b	12.511 ± 0.0006 Å
c	21.4202 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	5214 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0389
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.0952
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179669 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/22.	4512271.cif
131348	2015-02-07	cif/ Updating files of 4512266, 4512267, 4512268, 4512269, 4512270, 4512271, 4512272, 4512273 Original log message: Adding full bibliography for 4512266--4512273.cif.	4512271.cif
126607	2014-11-07	cif/ Adding structures of 4512266, 4512267, 4512268, 4512269, 4512270, 4512271, 4512272, 4512273 via cif-deposit CGI script.	4512271.cif