Crystallography Open Database

Information card for entry 7216310

Preview

Coordinates	7216310.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H21 Br N6 Ni O4 S2
Calculated formula	C14 H21 Br N6 Ni O4 S2
Title of publication	Disorder within dicarboxylates and supramolecular structural control in hydrogen-bonded networks
Authors of publication	Burke, Nichola J.; Burrows, Andrew D.; Mahon, Mary F.; Pritchard, Leigh S.
Journal of publication	CrystEngComm
Year of publication	2003
Journal volume	5
Journal issue	63
Pages of publication	355
a	12.068 ± 0.0002 Å
b	15.433 ± 0.0004 Å
c	12.198 ± 0.0003 Å
α	90°
β	116.816 ± 0.001°
γ	90°
Cell volume	2027.51 ± 0.08 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	0.0815
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1356
Weighted residual factors for all reflections included in the refinement	0.149
Goodness-of-fit parameter for all reflections included in the refinement	1.152
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180494 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/63.	7216310.cif
115363	2014-06-03	cif/ Adding structures of 7216310, 7216311 via cif-deposit CGI script.	7216310.cif