Crystallography Open Database

Information card for entry 7211748

Preview

Coordinates	7211748.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H24 Cd Cl F4 N13 O2 S
Calculated formula	C27 H24 Cd Cl F4 N13 O2 S
Title of publication	Thiocyanate-induced conformational transformation of a flexible fluconazole ligand in Cd(II) coordination polymers
Authors of publication	Ling, Yun; Zhang, Lei; Li, Jing; Fan, Shuan-Shi; Du, Miao
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	2
Pages of publication	604
a	10.418 ± 0.007 Å
b	11.828 ± 0.008 Å
c	14.374 ± 0.009 Å
α	89.593 ± 0.009°
β	71.405 ± 0.009°
γ	77.472 ± 0.008°
Cell volume	1635.1 ± 1.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0672
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.132
Weighted residual factors for all reflections included in the refinement	0.1415
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
180448 (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 7/21/17.	7211748.cif
92333	2014-01-12	cif/ Adding structures of 7211744, 7211745, 7211746, 7211747, 7211748, 7211749 via cif-deposit CGI script.	7211748.cif