Crystallography Open Database

Information card for entry 7206657

7206656 << 7206657 >> 7206658

Preview

Coordinates	7206657.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H27 Br N4 Ni O6 S2
Calculated formula	C37 H27 Br N4 Ni O6 S2
Title of publication	Synthesis, X-ray crystal structures and inclusion properties of a hydrogen-bonded coordination polymer [Ni(SCN)2(pppeH)2]·(guest)x
Authors of publication	Sekiya, Ryo; Nishikiori, Shin-ichi
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	21
Pages of publication	6405
a	7.8922 ± 0.0001 Å
b	10.708 ± 0.0002 Å
c	29.755 ± 0.0007 Å
α	91.061 ± 0.001°
β	46.772 ± 0.002°
γ	74.875 ± 0.001°
Cell volume	1697.79 ± 0.09 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.087
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1286
Weighted residual factors for all reflections included in the refinement	0.1488
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180397 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/66.	7206657.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206657.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206657.cif
29973	2011-11-09	../uploads/cif-deposit/cod/cif Adding structures of 7206656, 7206657, 7206658, 7206659 via cif-deposit CGI script.	7206657.cif