Crystallography Open Database

Information card for entry 7118666

Preview

Coordinates	7118666.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C111 H220 Cu18 N30 O42 S20 W5
Calculated formula	C111 H96 Cu18 N30 O42 S20 W5
Title of publication	Ammonium-crown ether supramolecular cation-templated assembly of an unprecedented heterobicluster-metal coordination polymer with enhanced NLO properties.
Authors of publication	Zhang, Jinfang; Jia, Ding; Humphrey, Mark G.; Meng, Suci; Zaworotko, Michael J.; Cifuentes, Marie P.; Zhang, Chi
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	19
Pages of publication	3797 - 3800
a	16.682 ± 0.003 Å
b	21.662 ± 0.004 Å
c	27.674 ± 0.005 Å
α	90°
β	96.49 ± 0.03°
γ	90°
Cell volume	9936 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0795
Residual factor for significantly intense reflections	0.069
Weighted residual factors for significantly intense reflections	0.151
Weighted residual factors for all reflections included in the refinement	0.1586
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
177699 (current)	2016-03-05	cif/ Updating files of 7118666 Original log message: Adding full bibliography for 7118666.cif.	7118666.cif
175251	2016-01-29	cif/ Adding structures of 7118666 via cif-deposit CGI script.	7118666.cif