Crystallography Open Database

Information card for entry 7204756

7204755 << 7204756 >> 7204757

Preview

Coordinates	7204756.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H150 Cd11 N10 O5 Se19 Zn5
Calculated formula	C86 Cd11 N10 O5 Se19 Zn5
SMILES	[Cd]12([Se]3[Cd]45[Se]6[Cd]7([Se]([Cd]89[Se]1[Zn]1([Se]%10%11[Cd]%12%13[Se]2[Zn]2([Se]4[Cd]4%14[Se](c%15ccccc%15)[Cd]%15([Se]4([Cd]4([Se]7[Zn]7([Se]8[Cd]8%10[Se](c%10ccccc%10)[Cd]%11([Se]([Cd]([Se]48)([Se]%13%14)[Se]%15c4ccccc4)c4ccccc4)[Se]c4ccccc4)[N](CC[N]7(C)C)(C)C)[Se]59%12)[Zn]46[N](CC[N]4(C)C)(C)C)[Se]c4ccccc4)[N](CC[N]2(C)C)(C)C)[N](CC[N]1(C)C)(C)C)[Zn]13[N](CC[N]1(C)C)(C)C)[O]1CCCC1)[O]1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1
Title of publication	Molecular nanocluster analogues of CdSe/ZnSe and CdTe/ZnTe core/shell nanoparticles
Authors of publication	DeGroot, Marty W.; Taylor, Nicholas J.; Corrigan, John F.
Journal of publication	Journal of Materials Chemistry
Year of publication	2004
Journal volume	14
Journal issue	4
Pages of publication	654
a	17.3933 ± 0.0014 Å
b	36.592 ± 0.003 Å
c	46.151 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	29373 ± 4 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	7
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	0.1625
Residual factor for significantly intense reflections	0.0927
Weighted residual factors for significantly intense reflections	0.2018
Weighted residual factors for all reflections included in the refinement	0.2183
Goodness-of-fit parameter for all reflections included in the refinement	1.176
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
180378 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/47.	7204756.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7204756.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7204756.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.	7204756.cif
3890	2010-12-07	cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/.	7204756.cif