Crystallography Open Database

Information card for entry 4512273

Preview

Coordinates	4512273.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H26 Cu2 N4 O15
Calculated formula	C33 H22 Cu2 N4 O15
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	10.136 ± 0.003 Å
b	10.136 ± 0.003 Å
c	26.725 ± 0.007 Å
α	90°
β	90°
γ	120°
Cell volume	2377.8 ± 1.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	152
Hermann-Mauguin space group symbol	P 31 2 1
Hall space group symbol	P 31 2"
Residual factor for all reflections	0.0581
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1393
Weighted residual factors for all reflections included in the refinement	0.1449
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
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.	4512273.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.	4512273.cif
126607	2014-11-07	cif/ Adding structures of 4512266, 4512267, 4512268, 4512269, 4512270, 4512271, 4512272, 4512273 via cif-deposit CGI script.	4512273.cif