Crystallography Open Database

Information card for entry 4307008

Preview

Coordinates	4307008.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C113 H95 Cu3 N13 O18 S6
Calculated formula	C114 H96 Cu3 N12 O18 S6
SMILES	S1(=O)(=O)c2ccc(c3cc4c5ccc(S(=O)(=O)O[Cu]([n]6ccccc6)([n]6ccccc6)([n]6ccccc6)([n]6ccccc6)OS(=O)(c6ccc(cc6)c6cc(c7ccc(S(=O)(O[Cu]([n]8ccccc8)([n]8ccccc8)([n]8ccccc8)([n]8ccccc8)OS(=O)(=O)c8ccc(cc8)c(c4)c3)=O)cc7)cc(c3ccc(S(=O)(O[Cu]([n]4ccccc4)(O1)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1)=O)cc3)c6)=O)cc5)cc2.c1ccccc1
Title of publication	Three Guest-Including Coordination Solids from a Single Crystallization: A Discrete Cage and Open-Channel Networks from 1-D Ladders and 1-D Ribbons
Authors of publication	Amir H. Mahmoudkhani; George K. H. Shimizu
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	1593 - 1602
a	20.324 ± 0.005 Å
b	20.324 ± 0.005 Å
c	47.623 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	120 ± 0.005°
Cell volume	17036 ± 6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.1239
Residual factor for significantly intense reflections	0.1096
Weighted residual factors for significantly intense reflections	0.3136
Weighted residual factors for all reflections included in the refinement	0.3288
Goodness-of-fit parameter for all reflections included in the refinement	1.17
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179108 (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 4/30/70.	4307008.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4307008.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4307008.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.	4307008.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4307008.cif