Crystallography Open Database

Information card for entry 7203731

7203730 << 7203731 >> 7203732

Preview

Coordinates	7203731.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Ni(terpy)2](PF6)2.DMF
Formula	C33 H29 F12 N7 Ni O P2
Calculated formula	C33 H29 F12 N7 Ni O P2
SMILES	c1cccc2c3cccc4c5cccc[n]5[Ni]56([n]12)([n]34)[n]1ccccc1c1cccc(c2cccc[n]62)[n]51.C(=O)N(C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Engineering grids of metal complexes: development of the 2D M(terpy)2 embrace motif in crystals
Authors of publication	McMurtrie, John; Dance, Ian
Journal of publication	CrystEngComm
Year of publication	2005
Journal volume	7
Journal issue	35
Pages of publication	216
a	8.868 ± 0.001 Å
b	9.123 ± 0.001 Å
c	45.055 ± 0.005 Å
α	90°
β	94.413 ± 0.001°
γ	90°
Cell volume	3634.3 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0602
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1471
Weighted residual factors for all reflections included in the refinement	0.1491
Goodness-of-fit parameter for all reflections included in the refinement	1.117
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7203731.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203731.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203731.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.	7203731.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7203731.cif