Crystallography Open Database

Information card for entry 7028299

Preview

Coordinates	7028299.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bis(μ~2~-4-(Phosphatomethyl)benzoic acid)-tetraaqua-nickel
Formula	C16 H24 Ni O14 P2
Calculated formula	C16 H24 Ni O14 P2
SMILES	C(c1ccc(cc1)C(=O)O)P(=O)(O[Ni]([OH2])([OH2])(OP(=O)(Cc1ccc(cc1)C(=O)O)O)([OH2])[OH2])O
Title of publication	High-throughput ultrasonic synthesis and in situ crystallisation investigation of metal phosphonocarboxylates.
Authors of publication	Schilling, Lars-Hendrik; Stock, Norbert
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	2
Pages of publication	414 - 422
a	4.7713 ± 0.001 Å
b	6.8621 ± 0.0014 Å
c	16.598 ± 0.003 Å
α	83.42 ± 0.03°
β	89.71 ± 0.03°
γ	83.5 ± 0.03°
Cell volume	536.37 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0384
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0427
Weighted residual factors for all reflections included in the refinement	0.0429
Goodness-of-fit parameter for all reflections included in the refinement	2.762
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
179988 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/82.	7028299.cif
105274	2014-03-12	cif/ Adding structures of 7028298, 7028299 via cif-deposit CGI script.	7028299.cif