Crystallography Open Database

Information card for entry 7037100

Preview

Coordinates	7037100.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H53 Cu6 F N18 O2
Calculated formula	C63 H53 Cu6 F N18 O2
SMILES	[Cu]123([OH]4[Cu]56([n]7n1ccc7)n1[n]([Cu]47(n4[n]2ccc4)n2[n]([Cu]489[OH]%10[Cu]%11(n%12[n]([Cu]%10%13(n%14[n]4ccc%14)[n]4n5c(cc4c4ccccc4)c4ccccc4)ccc%12)([n]4n8ccc4)[n]4n3c(cc4c3ccccc3)c3ccccc3)c(cc2c2ccccc2)c2ccccc2)ccc1)[F]679%11%13
Title of publication	A trigonal prismatic Cu6-pyrazolato complex containing a μ6-F ligand.
Authors of publication	Mathivathanan, Logesh; Al-Ameed, Karrar; Lazarou, Katerina; Trávníček, Zdeněk; Sanakis, Yiannis; Herchel, Radovan; McGrady, John E.; Raptis, Raphael G.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	47
Pages of publication	20685 - 20691
a	13.344 ± 0.006 Å
b	16.175 ± 0.008 Å
c	16.597 ± 0.008 Å
α	91.652 ± 0.006°
β	105.727 ± 0.006°
γ	93.025 ± 0.006°
Cell volume	3440 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1337
Residual factor for significantly intense reflections	0.0653
Weighted residual factors for significantly intense reflections	0.1654
Weighted residual factors for all reflections included in the refinement	0.1897
Goodness-of-fit parameter for all reflections included in the refinement	0.817
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
171261 (current)	2015-12-09	cif/ Updating files of 7037100 Original log message: Adding full bibliography for 7037100.cif.	7037100.cif
170119	2015-11-06	cif/ Adding structures of 7037100 via cif-deposit CGI script.	7037100.cif