Crystallography Open Database

Information card for entry 4308290

Preview

Coordinates	4308290.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H25 Cl F30 N10 O3 Zn2
Calculated formula	C74 H25 Cl F30 N10 O3 Zn2
SMILES	c12ccc3=C(c4ccc5C(=c6ccc7C8(c9ccc%10=C(c%11ccc%12C(=c%13ccc(C1c1c(c(c(c(c1F)F)F)F)F)[n]%13[Zn]1(n%11%12)([Cl][Zn]([n]23)(n45)([n]67)[O]81)[n]9%10)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.C(#N)C.C(#N)C.C(#N)C.C(#N)C.O.O
Title of publication	Group 12 Metal Complexes of [26]Hexaphyrin(1.1.1.1.1.1)
Authors of publication	Shigeki Mori; Soji Shimizu; Ji-Young Shin; Atsuhiro Osuka
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	4374 - 4376
a	12.159 ± 0.003 Å
b	14.35 ± 0.003 Å
c	22.245 ± 0.005 Å
α	97.11 ± 0.004°
β	97.185 ± 0.004°
γ	110.593 ± 0.003°
Cell volume	3545.5 ± 1.4 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0688
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1554
Weighted residual factors for all reflections included in the refinement	0.1686
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179120 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/82.	4308290.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308290.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308290.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4308290.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4308290.cif