Crystallography Open Database

Information card for entry 7213584

Preview

Coordinates	7213584.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H58 Mo6 N12 Ni2 O33 P2
Calculated formula	C56 H56 Mo6 N12 Ni2 O33 P2
Title of publication	Solid state coordination chemistry of oxomolybdenum‒organodiphosphonate materials: consequences of introducing xylyldiphosphonate components
Authors of publication	Smith, Tiffany M.; Perkins, Kathryn; Symester, Diona; Freund, Steve R.; Vargas, Jose; Spinu, Leonard; Zubieta, Jon
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	2
Pages of publication	191
a	14.3824 ± 0.0013 Å
b	23.955 ± 0.002 Å
c	20.6777 ± 0.0019 Å
α	90°
β	100.325 ± 0.002°
γ	90°
Cell volume	7008.7 ± 1.1 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.0909
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.1154
Goodness-of-fit parameter for all reflections included in the refinement	0.943
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
180466 (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 7/21/35.	7213584.cif
105129	2014-03-11	cif/ Adding structures of 7213576, 7213577, 7213578, 7213579, 7213580, 7213581, 7213582, 7213583, 7213584, 7213585, 7213586, 7213587, 7213588, 7213589 via cif-deposit CGI script.	7213584.cif