Crystallography Open Database

Information card for entry 7113218

Preview

Coordinates	7113218.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H68 Cu3 Mo12 N24 O42 P
Calculated formula	C72 H64 Cu3 Mo12 N24 O42 P
Title of publication	An unusual polyoxometalate-encapsulating 3D polyrotaxane framework formed by molecular squares threading on a twofold interpenetrated diamondoid skeleton
Authors of publication	Wang, Xin-Long; Qin, Chao; Wang, En-Bo; Su, Zhong-Min
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2007
Journal issue	41
Pages of publication	4245 - 4247
a	18.443 ± 0.003 Å
b	18.443 ± 0.003 Å
c	15.166 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5158.6 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	118
Hermann-Mauguin space group symbol	P -4 n 2
Hall space group symbol	P -4 -2n
Residual factor for all reflections	0.0445
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0853
Weighted residual factors for all reflections included in the refinement	0.0894
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7102228
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210769 (current)	2018-09-10	cif/7/ Updating bibliography in entries 7102228, 7113218. Marking entry 7113218 as a duplciate of entry 7102228.	7113218.cif
180246	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/32.	7113218.cif
113389	2014-05-12	cif/ Adding structures of 7113218 via cif-deposit CGI script.	7113218.cif