Crystallography Open Database

Information card for entry 7211746

Preview

Coordinates	7211746.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H24 Cd Cl F4 N13 O6 S
Calculated formula	C27 H24 Cd Cl F4 N13 O6 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	10.6019 ± 0.0009 Å
b	12.0311 ± 0.0011 Å
c	14.5296 ± 0.0012 Å
α	87.735 ± 0.002°
β	77.347 ± 0.002°
γ	75.328 ± 0.002°
Cell volume	1749.1 ± 0.3 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	0.0867
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.114
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
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.	7211746.cif
92333	2014-01-12	cif/ Adding structures of 7211744, 7211745, 7211746, 7211747, 7211748, 7211749 via cif-deposit CGI script.	7211746.cif