Crystallography Open Database

Information card for entry 7003678

Preview

Coordinates	7003678.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H196 B48 N4 Na6 Ni O18
Calculated formula	C72 H196 B48 N4 Na6 Ni O18
SMILES	[NH2]([Ni]([NH2][BH]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]456[BH]6%113[BH]3%102[BH]281[BH]463[BH]7952)([NH2][BH]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]456[BH]678[BH]791[BH]1%102[BH]%1134[BH]5671)[NH2][BH]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]456[BH]678[BH]791[BH]1%102[BH]%1134[BH]5671)[BH]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]456[BH]678[BH]791[BH]1%102[BH]%1134[BH]5671.[Na]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.[Na]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.[Na]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.[Na]([O]1CCCC1)[O]1CCCC1.[Na]([O]1CCCC1)[O]1CCCC1.[Na]([O]1CCCC1)[O]1CCCC1.C1CCCO1.C1CCCO1.C1CCCO1
Title of publication	η1 and η2 Coordination of 1-amino-closo-dodecaborate
Authors of publication	Kirchmann, Marius; Wesemann, Lars
Journal of publication	Dalton Transactions
Year of publication	2008
Journal issue	16
Pages of publication	2144 - 2148
a	30.41 ± 0.004 Å
b	15.0252 ± 0.0012 Å
c	28.131 ± 0.003 Å
α	90°
β	105.925 ± 0.01°
γ	90°
Cell volume	12360 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1542
Residual factor for significantly intense reflections	0.0965
Weighted residual factors for significantly intense reflections	0.229
Weighted residual factors for all reflections included in the refinement	0.2595
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
179740 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/36.	7003678.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7003678.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7003678.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7003678.cif