Crystallography Open Database

Information card for entry 7055636

Preview

Coordinates	7055636.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31.5 H34.5 Cl2 N5 Ni2 O7.25 S
Calculated formula	C31.5 H32 Cl2 N5 Ni2 O7.25 S
Title of publication	Role of solvent in the phosphatase activity of a dinuclear nickel(ii) complex of a Schiff base ligand: mechanistic interpretation by DFT studies
Authors of publication	Sanyal, Ria; Zhang, Xuepeng; Chakraborty, Prateeti; Giri, Sanjib; Chattopadhyay, Shyamal Kumar; Zhao, Cunyuan; Das, Debasis
Journal of publication	New J. Chem.
Year of publication	2016
Journal volume	40
Journal issue	9
Pages of publication	7388
a	18.463 ± 0.002 Å
b	13.6212 ± 0.0018 Å
c	15.5388 ± 0.0018 Å
α	90°
β	92.291 ± 0.013°
γ	90°
Cell volume	3904.7 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.1552
Residual factor for significantly intense reflections	0.0767
Weighted residual factors for significantly intense reflections	0.1767
Weighted residual factors for all reflections included in the refinement	0.203
Goodness-of-fit parameter for all reflections included in the refinement	0.92
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
288193 (current)	2023-12-08	cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9828. This change affected only the misspelt variants of the '_exptl_absorpt_process_details' data name.	7055636.cif
186464	2016-09-10	cif/ Updating files of 7055636 Original log message: Adding full bibliography for 7055636.cif.	7055636.cif
183525	2016-06-16	cif/ Adding structures of 7055636 via cif-deposit CGI script.	7055636.cif