Crystallography Open Database

Information card for entry 4309057

Preview

Coordinates	4309057.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H64 Ca2 Cl12 N18 Nb6 O8
Calculated formula	C78 H64 Ca2 Cl12 N18 Nb6 O8
SMILES	C(#[N][Ca]12([OH2])([OH2])([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13)[Nb]123[Cl][Nb]45(C#N)[Cl][Nb]67(C#[N][Ca]89([OH2])([OH2])([n]%10cccc%11ccc%12ccc[n]8c%12c%10%11)[n]8cccc%10ccc%11ccc[n]9c%11c8%10)[Cl][Nb]([Cl]1)(C#N)([Cl]4)[Cl][Nb](C#N)([Cl]6)([Cl]3)[Cl][Nb](C#N)([Cl]2)([Cl]7)[Cl]5.O.O.c1nc2c(ccc3cccnc23)cc1.O.O.c1ccc2ccc3cccnc3c2n1
Title of publication	The First Coordination Polymers and Hydrogen Bonded Networks Containing Octahedral Nb6 Clusters and Alkaline Earth Metal Complexes
Authors of publication	Zhihua Yan; Cynthia S. Day; Abdessadek Lachgar
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	4499 - 4505
a	12.609 ± 0.004 Å
b	13.262 ± 0.004 Å
c	16.645 ± 0.005 Å
α	69.933 ± 0.006°
β	68.607 ± 0.006°
γ	63.522 ± 0.005°
Cell volume	2264.7 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0603
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.0991
Weighted residual factors for all reflections included in the refinement	0.1025
Goodness-of-fit parameter for all reflections included in the refinement	1.148
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
179128 (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 4/30/90.	4309057.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309057.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309057.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.	4309057.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4309057.cif