Crystallography Open Database

Information card for entry 4342484

Preview

Coordinates	4342484.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[ZnBr(L1)]2
Formula	C32 H52 Br2 N2 O6 Zn2
Calculated formula	C32 H52 Br2 N2 O6 Zn2
SMILES	c1c2C[N]3(CCOC)CC[O](C)[Zn]43([O](c2ccc1C(C)C)[Zn]12([N](Cc3c(ccc(c3)C(C)C)[O]41)(CCOC)CC[O]2C)Br)Br
Title of publication	Mechanistic Implications in the Phosphatase Activity of Mannich-Based Dinuclear Zinc Complexes with Theoretical Modeling.
Authors of publication	Sanyal, Ria; Zhang, Xuepeng; Kundu, Priyanka; Chattopadhyay, Tanmay; Zhao, Cunyuan; Mautner, Franz A.; Das, Debasis
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	5
Pages of publication	2315
a	12.0114 ± 0.0013 Å
b	19.4652 ± 0.0019 Å
c	7.908 ± 0.0008 Å
α	90°
β	96.62 ± 0.017°
γ	90°
Cell volume	1836.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.03
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.0677
Weighted residual factors for all reflections included in the refinement	0.0693
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
179527 (current)	2016-03-24	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/24.	4342484.cif
132862	2015-03-04	cif/ Updating files of 4342482, 4342483, 4342484 Original log message: Adding full bibliography for 4342482--4342484.cif.	4342484.cif
132153	2015-02-21	cif/ Adding structures of 4342484 via cif-deposit CGI script.	4342484.cif