Crystallography Open Database

Information card for entry 7213580

Preview

Coordinates	7213580.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H52 Cu2 Mo5 N8 O27 P2
Calculated formula	C48 H46 Cu2 Mo5 N8 O24 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	13.0366 ± 0.0013 Å
b	13.0703 ± 0.0013 Å
c	20.989 ± 0.002 Å
α	76.271 ± 0.003°
β	85.514 ± 0.003°
γ	60.541 ± 0.003°
Cell volume	3021.9 ± 0.5 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 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	0.0678
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1376
Weighted residual factors for all reflections included in the refinement	0.1533
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
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.	7213580.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.	7213580.cif